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Sample records for submicron water clusters

  1. Electron acceleration via high contrast laser interacting with submicron clusters

    Energy Technology Data Exchange (ETDEWEB)

    Zhang Lu; Chen Liming; Wang Weiming; Yan Wenchao; Yuan Dawei; Mao Jingyi; Wang Zhaohua; Liu Cheng; Shen Zhongwei; Li Yutong; Dong Quanli; Lu Xin; Ma Jinglong; Wei Zhiyi [Beijing National Laboratory of Condensed Matter Physics, Institute of Physics, CAS, Beijing 100080 (China); Faenov, Anatoly; Pikuz, Tatiana [Joint Institute for High Temperature of the Russian Academy of Sciences, Izhorskaya 13/19, Moscow 127412 (Russian Federation); Quantum Beams Science Directorate, JAEA, Kizugawa, Kyoto (Japan); Li Dazhang [Beijing National Laboratory of Condensed Matter Physics, Institute of Physics, CAS, Beijing 100080 (China); Institute of High Energy Physics, CAS, Beijing 100049 (China); Sheng Zhengming [Department of Physics, Shanghai Jiao Tong University, Shanghai 200240 (China); Zhang Jie [Beijing National Laboratory of Condensed Matter Physics, Institute of Physics, CAS, Beijing 100080 (China); Department of Physics, Shanghai Jiao Tong University, Shanghai 200240 (China)

    2012-01-02

    We experimentally investigated electron acceleration from submicron size argon clusters-gas target irradiated by a 100 fs, 10 TW laser pulses having a high-contrast. Electron beams are observed in the longitudinal and transverse directions to the laser propagation. The measured energy of the longitudinal electron reaches 600 MeV and the charge of the electron beam in the transverse direction is more than 3 nC. A two-dimensional particle-in-cell simulation of the interaction has been performed and it shows an enhancement of electron charge by using the cluster-gas target.

  2. Submicron ionography of nanostructures using a femtosecond-laser-driven-cluster-based source

    OpenAIRE

    Faenov, A. Ya; Pikuz, T. A.; Fukuda, Y.(Miyagi University of Education, Department of Physics, Sendai, Japan); Kando, M; Kotaki, H.; Homma, T.; KAWASE, K; Kameshima, T.; Pirozkhov, A.; Yogo, A.; Tampo, M.; Mori, M.; Sakaki, H.; Hayashi, Y; Nakamura, T.

    2009-01-01

    An intense isotropic source of multicharged carbon and oxygen ions with energy above 300 keV and particle number >108 per shot was obtained by femtosecond Ti:Sa laser irradiation of submicron clusters. The source was employed for high-contrast contact ionography images with 600 nm spatial resolution. A variation in object thickness of 100 nm was well resolved for both Zr and polymer foils.

  3. Mie scattering from submicron-sized CO2 clusters formed in a supersonic expansion of a gas mixture.

    Science.gov (United States)

    Jinno, S; Fukuda, Y; Sakaki, H; Yogo, A; Kanasaki, M; Kondo, K; Faenov, A Ya; Skobelev, I Yu; Pikuz, T A; Boldarev, A S; Gasilov, V A

    2013-09-09

    A detailed mathematical model is presented for a submicron-sized cluster formation in a binary gas mixture flowing through a three-staged conical nozzle. By measuring the angular distribution of light scattered from the clusters, the size of CO(2) clusters, produced in a supersonic expansion of the mixture gas of CO(2)(30%)/H(2)(70%) or CO(2)(10%)/He(90%), has been evaluated using the Mie scattering method. The mean sizes of CO(2) clusters are estimated to be 0.28 ± 0.03 μm for CO(2)/H(2) and 0.26 ± 0.04 μm for CO(2)/He, respectively. In addition, total gas density profiles in radial direction of the gas jet, measuring the phase shift of the light passing through the target by utilizing an interferometer, are found to be agreed with the numerical modeling within a factor of two. The dryness (= monomer/(monomer + cluster) ratio) in the targets is found to support the numerical modeling. The apparatus developed to evaluate the cluster-gas targets proved that our mathematical model of cluster formation is reliable enough for the binary gas mixture.

  4. Water clusters in nonpolar cavities

    OpenAIRE

    Vaitheeswaran, Subramanian; Yin, Hao; Rasaiah, Jayendran C.; Hummer, Gerhard

    2004-01-01

    We explore the structure and thermodynamics of water clusters confined in nonpolar cavities. By calculating the grand-canonical partition function term by term, we show that small nonpolar cavities can be filled at equilibrium with highly structured water clusters. The structural and thermodynamic properties of these encapsulated water clusters are similar to those observed experimentally in the gas phase. Water filling is highly sensitive to the size of the cavity and the strength of the int...

  5. Water ice and sub-micron ice particles on Tethys and Mimas

    Science.gov (United States)

    Scipioni, Francesca; Nordheim, Tom; Clark, Roger Nelson; D'Aversa, Emiliano; Cruikshank, Dale P.; Tosi, Federico; Schenk, Paul M.; Combe, Jean-Philippe; Dalle Ore, Cristina M.

    2017-10-01

    IntroductionWe present our ongoing work, mapping the variation of the main water ice absorption bands, and the distribution of the sub-micron particles, across Mimas and Tethys’ surfaces using Cassini-VIMS cubes acquired in the IR range (0.8-5.1 μm). We present our results in the form of maps of variation of selected spectral indicators (depth of absorption bands, reflectance peak height, spectral slopes).Data analysisVIMS acquires hyperspectral data in the 0.3-5.1 μm spectral range. We selected VIMS cubes of Tethys and Mimas in the IR range (0.8-5.1 μm). For all pixels in the selected cubes, we measured the band depths for water-ice absorptions at 1.25, 1.5 and 2.02 μm and the height of the 3.6 μm reflection peak. Moreover, we considered the spectral indictors for particles smaller than 1 µm [1]: (i) the 2 µm absorption band is asymmetric and (ii) it has the minimum shifted to longer λ (iii) the band depth ratio 1.5/2.0 µm decreases; (iv) the reflection peak at 2.6 µm decreases; (v) the Fresnel reflection peak is suppressed; (vi) the 5 µm reflectance is decreased relative to the 3.6 µm peak. To characterize the global variation of water-ice band depths, and of sub-micron particles spectral indicators, across Mimas and Tethys, we sampled the two satellites’ surfacees with a 1°x1° fixed-resolution grid and then averaged the band depths and peak values inside each square cell.3. ResultsFor both moons we find that large geologic features, such as the Odysseus and Herschel impact basins, do not correlate with water ice’s abundance variation. For Tethys, we found a quite uniform surface on both hemispheres. The only deviation from this pattern shows up on the trailing hemisphere, where we notice two north-oriented, dark areas around 225° and 315°. For Mimas, the leading and trailing hemispheres appear to be quite similar in water ice abundance, the trailing portion having water ice absorption bands lightly more suppressed than the leading side

  6. The role of adsorbed water on the friction of a layer of submicron particles

    Science.gov (United States)

    Sammis, Charles G.; Lockner, David A.; Reches, Ze’ev

    2011-01-01

    Anomalously low values of friction observed in layers of submicron particles deformed in simple shear at high slip velocities are explained as the consequence of a one nanometer thick layer of water adsorbed on the particles. The observed transition from normal friction with an apparent coefficient near μ = 0.6 at low slip speeds to a coefficient near μ = 0.3 at higher slip speeds is attributed to competition between the time required to extrude the water layer from between neighboring particles in a force chain and the average lifetime of the chain. At low slip speeds the time required for extrusion is less than the average lifetime of a chain so the particles make contact and lock. As slip speed increases, the average lifetime of a chain decreases until it is less than the extrusion time and the particles in a force chain never come into direct contact. If the adsorbed water layer enables the otherwise rough particles to rotate, the coefficient of friction will drop to μ = 0.3, appropriate for rotating spheres. At the highest slip speeds particle temperatures rise above 100°C, the water layer vaporizes, the particles contact and lock, and the coefficient of friction rises to μ = 0.6. The observed onset of weakening at slip speeds near 0.001 m/s is consistent with the measured viscosity of a 1 nm thick layer of adsorbed water, with a minimum particle radius of approximately 20 nm, and with reasonable assumptions about the distribution of force chains guided by experimental observation. The reduction of friction and the range of velocities over which it occurs decrease with increasing normal stress, as predicted by the model. Moreover, the analysis predicts that this high-speed weakening mechanism should operate only for particles with radii smaller than approximately 1 μm. For larger particles the slip speed required for weakening is so large that frictional heating will evaporate the adsorbed water and weakening will not occur.

  7. Preparation and characterization of sub-micron dispersions of sand in ethylene glycol-water mixture

    OpenAIRE

    Manikandan,S.; Karthikeyan, N.; M Silambarasan; K. S. Suganthi; Rajan, K. S.

    2012-01-01

    Experiments were carried out on the preparation and characterization of dispersions of sand in ethylene glycol-water (50-50%) mixture. The dispersions were prepared by stirred bead milling of 20-30 µm sand (in water) followed by dilution with water and ethylene glycol. The influence of temperature (31-45 ºC), particle concentration (< 2 vol %) and ultrasonication on the viscosity of sand-ethylene glycol-water dispersions was studied. The thermal conductivity of dispersions as a function of pa...

  8. Measurements of Submicron Particle Adsorption and Particle Film Elasticity at Oil-Water Interfaces.

    Science.gov (United States)

    Manga, Mohamed S; Hunter, Timothy N; Cayre, Olivier J; York, David W; Reichert, Matthew D; Anna, Shelly L; Walker, Lynn M; Williams, Richard A; Biggs, Simon R

    2016-05-03

    The influence of particle adsorption on liquid/liquid interfacial tension is not well understood, and much previous research has suggested conflicting behaviors. In this paper we investigate the surface activity and adsorption kinetics of charge stabilized and pH-responsive polymer stabilized colloids at oil/water interfaces using two tensiometry techniques: (i) pendant drop and (ii) microtensiometer. We found, using both techniques, that charge stabilized particles had little or no influence on the (dynamic) interfacial tension, although dense silica particles affected the "apparent" measured tension in the pendent drop, due to gravity driven elongation of the droplet profile. Nevertheless, this apparent change additionally allowed the study of adsorption kinetics, which was related qualitatively between particle systems by estimated diffusion coefficients. Significant and real interfacial tension responses were measured using ∼53 nm core-shell latex particles with a pH-responsive polymer stabilizer of poly(methyl methacrylate)-b-poly(2-(dimethylamino)ethyl methacrylate) (pMMA-b-pDMAEMA) diblock copolymer. At pH 2, where the polymer is strongly charged, behavior was similar to that of the bare charge-stabilized particles, showing little change in the interfacial tension. At pH 10, where the polymer is discharged and poorly soluble in water, a significant decrease in the measured interfacial tension commensurate with strong adsorption at the oil-water interface was seen, which was similar in magnitude to the surface activity of the free polymer. These results were both confirmed through droplet profile and microtensiometry experiments. Dilational elasticity measurements were also performed by oscillation of the droplet; again, changes in interfacial tension with droplet oscillation were only seen with the responsive particles at pH 10. Frequency sweeps were performed to ascertain the dilational elasticity modulus, with measured values being significantly higher

  9. A submicron mesoporous silica for the determination of organosulphur in sea water

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    Awad Aqeel Al-rashdi

    2015-06-01

    Full Text Available Organosulphur compounds were determined in seawater samples by gas chromatography using a pulse flame detection method. The analytical method involved the use of octyl-diol mesoporous silica as a replacement for organic solvents in the extraction and pre-concentration of organosulphur compounds from seawater samples based on the solid phase dispersion extraction technique. The detection limits were in the range 0.6–2 ng S/L, while the repeatability and reproducibility were 7–12% and 13–16% respectively. Relative standard deviations (% for recovery of n-ethanthiol (n-EtSH, di-n-ethyl sulphide (n-Et2S and di-n-ethyl disulphide (n-Et2S2 in spiked water samples were in the range 2.2–6.6% (at 0.5 μg/L level. Under the experimental conditions used, quantitative extraction of n-EtSH, n-Et2S and n-Et2S2 was achieved with recoveries ranging from 93% to 99%. The procedure has been successfully applied to organosulphur determination in seawater samples collected from Jeddah beach (West of Saudi Arabia.

  10. Superheated Water Atomization: Some New Aspects of Control and Determining Disperse Characteristics of Atomization Plume in Micron and Submicron Ranges of Droplet Size*

    Science.gov (United States)

    Zalkind, V. I.; Zeigarnik, Yu. A.; Nizovskiy, V. L.; Nizovskiy, L. V.; Schigel, S. S.

    2017-11-01

    New experimental data on superheated water atomization is presented. It is shown that in contrast to the case of short cylindrical nozzles, which provide bimodal water-droplet sprays, the application of divergent nozzles makes it possible to obtain one-modal water atomization with droplets of about micron diameter being obtained. This fact is due to changes in the mechanism of superheated water jet fragmentation and it is very important for engineering applications. A modified experimental technique for processing integral monochromatic scattering indicatrix was developed and tested. In addition, a new calculation code was worked out for calculating atomized water drop-size distribution (on the basis of Mi theory) in micron and submicron ranges.

  11. Ionization of Water Clusters is Mediated by Exciton Energy Transfer from Argon Clusters

    Energy Technology Data Exchange (ETDEWEB)

    Golan, Amir; Ahmed, Musahid

    2012-01-25

    The exciton energy deposited in an argon cluster, (Arn ,< n=20>) using VUV radiation is transferred to softly ionize doped water clusters, ((H2O)n, n=1-9) leading to the formation of non-fragmented clusters. Following the initial excitation, electronic energy is channeled to ionize the doped water cluster while evaporating the Ar shell, allowing identification of fragmented and complete water cluster ions. Examination of the photoionization efficiency curve shows that cluster evaporation from excitons located above 12.6 eV are not enough to cool the energized water cluster ion, and leads to their dissociation to (H2O)n-2H+ (protonated) clusters.

  12. 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...

  13. Water Clustering on Nanostructured Iron Oxide Films

    Energy Technology Data Exchange (ETDEWEB)

    Merte, L. R.; Bechstein, Ralf; Peng, Guowen; Rieboldt, Felix; Farberow, Carrie A.; Zeuthen, Helene; Knudsen, Jan; Laegsgaard, E.; Wendt, Stefen; Mavrikakis, Manos; Besenbacher, Fleming

    2014-06-30

    The adhesion of water to solid surfaces is characterized by the tendency to balance competing molecule–molecule and molecule–surface interactions. Hydroxyl groups form strong hydrogen bonds to water molecules and are known to substantially influence the wetting behaviour of oxide surfaces, 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 are 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 water are found to coexist at adjacent hydroxylated and hydroxyl-free domains of the moire´ structure.

  14. Water clustering on nanostructured iron oxide films

    Science.gov (United States)

    Merte, Lindsay R.; Bechstein, Ralf; Peng, Guowen; Rieboldt, Felix; Farberow, Carrie A.; Zeuthen, Helene; Knudsen, Jan; Lægsgaard, Erik; Wendt, Stefan; Mavrikakis, Manos; Besenbacher, Flemming

    2014-06-01

    The adhesion of water to solid surfaces is characterized by the tendency to balance competing molecule-molecule and molecule-surface interactions. Hydroxyl groups form strong hydrogen bonds to water molecules and are known to substantially influence the wetting behaviour of oxide surfaces, 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 moiré-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 water are found to coexist at adjacent hydroxylated and hydroxyl-free domains of the moiré structure.

  15. Possible water cluster formation by dilution and succussions

    Energy Technology Data Exchange (ETDEWEB)

    Anagnostatos, G.S. [National Centre for Scientific Research ``Demokritos``, Aghia Paraskevi (Greece). Inst. of Nuclear Physics; Pissis, P. [Physics Dept., National Technical Univ. of Athens, Athens (Greece); Viras, K. [Physical Chemistry Dept., Kapodistrian Univ. of Athens (Greece)

    1995-12-31

    While the formation of stable water clusters in no-water environment is well established, the present study, for the first time, proposes an approach of producing stable water clusters in water environment. The approach involves sequential dilutions and succussions of water extracts, where here chamomile extract is taken as an exmple. The approach uses solutions far beyond the Avogardo number in order to secure that such formations are not those formed around the impurity (chamomile) molecules. By using dielectric relaxation spectroscopy and differential scanning calorimetry techniques experimental evidence was obtained for the existence of such water clusters. (orig.)

  16. Noninvasive detection of nanoparticle clustering by water proton NMR

    Energy Technology Data Exchange (ETDEWEB)

    Taraban, Marc B.; Truong, Huy C.; Ilavsky, Jan; DePaz, Roberto A.; Lobo, Brian; Yu, Y. Bruce

    2017-06-01

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

  17. 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 investigated at different levels of theory. Although there exist minima lower in energy than these spiro-cyclic clusters, calculations at the Hartree–Fock level, density functional theory using B3LYP parametrization ...

  18. Size-selecting effect of water on fluorescent silicon clusters

    Energy Technology Data Exchange (ETDEWEB)

    Torricelli, G; Akraiam, A; Von Haeften, K, E-mail: kvh6@le.ac.uk [Department of Physics and Astronomy, University of Leicester, Leicester LE1 7RH (United Kingdom)

    2011-08-05

    Silicon clusters were produced by gas aggregation in vacuum and co-deposited with water vapour onto a cold target where the water vapour froze. Melting of the ice yielded fluorescent silicon nanoparticles suspended in water which were investigated by photoluminescence spectroscopy (PL) and atomic force microscopy (AFM). The PL spectrum showed a prominent band at 420 nm and other, less intense bands at shorter wavelengths. No fluorescence was observed below 275 nm. The shortest wavelength observed was related to a silicon cluster diameter of 0.9 nm using a simple particle-in-a-box model. Drops of the suspension were also deposited on freshly cleaved HOPG and investigated by AFM. The images showed single and agglomerated clusters with heights of typically 0.6 up to 2 nm. The sizes displayed by our measurements are not correlated to the average sizes that result from gas aggregation, indicating a size-selecting effect of the water suspension. The cluster-cluster interaction in water is governed by repulsion due to thermal energy and attraction due to van der Waals forces. For very small clusters repulsion dominates; at 3 nm diameter the two forces are balanced. We identify this stable phase of small clusters as the origin of exceptionally stable fluorescence.

  19. In-vivo pharmacokinetics, tissue distribution and anti-tumour effect of hydroxycamptothecin delivered in oil-in-water submicron emulsions.

    Science.gov (United States)

    Zhao, Yong-Xing; Liu, Dan-Xing; Liang, Wen-Quan; Ye, Zhi-Wei

    2012-06-01

    The aim of this study was to investigate the pharmacokinetics, tissue distribution and anti-tumour effect of hydroxycamptothecin submicron emulsions (HCPT-SEs). HCPT-SEs or HCPT injection (HCPT-I) was administered intravenously into the tail vein of rats or S180 tumour-bearing mice.   HCPT-SEs increased the plasma concentration of HCPT compared with HCPT-I at all time points. The AUC(0-∞) , elimination half-life and mean residence time of anionic submicron emulsions containing HCPT (HCPT-ASEs) and cationic submicron emulsions containing HCPT (HCPT-CSEs) were significantly greater than those of HCPT-I (P  anti-tumour effect studies showed that HCPT-SEs improved the therapeutic efficiency of HCPT compared with HCPT-I. The percentage of tumour growth suppression rate of mice treated with HCPT-CSEs (2.0 mg HCPT eq./kg) increased 2.1 fold compared with that of HCPT-I. Submicron emulsions can alter the pharmacokinetic characteristics and tissue distribution of HCPT, and enhance tumour targeting and anti-tumour activity. © 2012 The Authors. JPP © 2012 Royal Pharmaceutical Society.

  20. Insights on Clusters Formation Mechanism by Time of Flight Mass Spectrometry. 1. The Case of Ethanol-Water Clusters

    Science.gov (United States)

    Li, Xinling; Wang, Xuan; Passaro, Maria dell'Arco; Spinelli, Nicola; Apicella, Barbara

    2015-07-01

    In the present work, water clusters with the addition of an electrophilic molecule such as ethanol have been studied by time of flight mass spectrometry (TOFMS). Mass distributions of molecular clusters of ethanol, water, and ethanol-water mixed clusters were obtained by two different ionization methods: electron ionization (EI) and picosecond laser photo-ionization (PI) at a wavelength of 355 nm. It was shown that short pulse laser ionization increases the signal intensity and promotes the extension of the detected mass range of the clusters in comparison with EI. Much larger clusters were detected in our experiments with respect to the current literature. The autocorrelation function (AF) was introduced in the analysis of the composition of the water clusters in terms of fundamental periodicities for obtaining information on clusters formation mechanisms. Besides, it was found that ethanol molecules are capable of substitutional interaction with hydrogen-bonded water clusters in ethanol-water binary mixtures but the self-association of ethanol was the dominant process. Moreover, the increase of ethanol concentration promotes both the formation of hydrated ethanol clusters and the self-association of ethanol clusters in ethanol-water binary mixtures. The formation of water-rich clusters and subsequent metastable fragmentation were found to be the dominant processes determining the water-rich cluster distribution, irrespective of the ionization process, while the ionization process significantly affects the ethanol-rich cluster distribution.

  1. Benzene-Water (BZWn (n = 1 - 10)) Clusters

    Science.gov (United States)

    Prakash, M.; Samy, K. Gopal; Subramanian, V.

    2009-11-01

    The gas-phase geometries, binding energies (BEs), infrared spectra and electron density parameters of benzene (BZ)-water (W) clusters (BZWn, where n = 1-10) have been calculated using Truhlar's meta hybrid functional, M05-2X, employing 6-31+G** basis set. Both basis set superposition error (BSSE) and zero point energy corrected BEs are in close agreement with the previously reported high level ab initio and experimental values. Among all of the BZWn clusters, the same with inverted book conformer of water hexamer has the highest BE when compared to all other water clusters. The Bader's theory of atoms in molecule (AIM) provides evidence for the presence of O-H···π interactions in all of these clusters. In addition, the roles of C-H···O and lone pair···π (lp···π) interactions in the stabilization of BZWn clusters are also evident from the AIM analysis. The trend in the electron density at the hydrogen bond critical points varies as O-H···π < lp···π < C-H···O. Spectral signatures of these clusters further reinforce the existence of weak H-bond between BZ and Wn clusters. The red shift in all of these clusters ranges from 13 to 95 cm-1. The results clearly show that the presence of π-cloud does not affect the H-bonded network of water clusters except in the case of W6 ring.

  2. April 27 2015 Water Cluster Leaders Meeting Report

    Science.gov (United States)

    The U.S. Environmental Protection Agency (EPA) partnered with the Water Economy Network (WEN) to host a Water Technology Innovation Cluster Leaders Meeting on April 27, 2015, in Pittsburgh, Pennsylvania. Approximately 75 individuals attended. The meeting was organized to bring to...

  3. Light-Initiated Transformation of C60 Clusters in Water

    Science.gov (United States)

    Although Buckminster fullerene (C60) has an extremely low water solubility (~8 ng/L), the formation of stable clusters (aqu/nC60) not only greatly increases the mass of C60 dispersed in water, but also alters its physicochemical properties. This research focused on investigating ...

  4. Structure and stability of spiro-cyclic water clusters

    Indian Academy of Sciences (India)

    The structure and stability of spiro-cyclic water clusters containing up to 32 water molecules have been investigated at different levels of theory. ... Chemical Laboratory, Central Leather Research Institute, Council of Scientific and Industrial Research, Adyar, Chennai 600 020; Indian Institute of Science Education and ...

  5. Ion-water clusters, bulk medium effects, and ion hydration

    CERN Document Server

    Merchant, Safir; Dean, Kelsey R; Asthagiri, D

    2011-01-01

    Thermochemistry of gas-phase ion-water clusters together with estimates of the hydration free energy of the clusters and the water ligands are used to calculate the hydration free energy of the ion. Often the hydration calculations use a continuum model of the solvent. The primitive quasichemical approximation to the quasichemical theory provides a transparent framework to anchor such efforts. Here we evaluate the approximations inherent in the primitive quasichemical approach and elucidate the different roles of the bulk medium. We find that the bulk medium can stabilize configurations of the cluster that are usually not observed in the gas phase, while also simultaneously lowering the excess chemical potential of the ion. This effect is more pronounced for soft ions. Since the coordination number that minimizes the excess chemical potential of the ion is identified as the optimal or most probable coordination number, for such soft ions, the optimum cluster size and the hydration thermodynamics obtained with...

  6. Characterization of Large Water Clusters by Broadband Rotational Spectroscopy

    Science.gov (United States)

    Perez, Cristobal; Zaleski, Daniel P.; Seifert, Nathan A.; Pate, Brooks H.; Kisiel, Zbigniew; Temelso, Berhane; Shields, George C.; Shipman, Steven T.; Finnerman, Ian

    2013-06-01

    Most theoretical water models match with experimental result reasonably well up to n=10. For clusters larger than the decamer there is no clear consensus in the global minimum geometries, as the low-energy landscape for a given cluster size changes considerably depending on the model applied. However, there is agreement in considering the undecamer regime as one of the richer pure water cluster regimes, with a large number (>50) of isomers within 1 kcal/mol of the global minimum. Using broadband chirped-pulse Fourier transform microwave (CP-FTMW) spectroscopy operating in the 2-8 GHz frequency range, seven low-energy isomers of the water undecamer have been identified in a pulsed molecular beam. The observed water cluster structures have been identified as belonging to four families on basis to their rotational constants according to their different oxygen atom frameworks. These families can be explained by building up the structures from smaller water cluster subunits. Rotational spectra consistent with theoretical predictions for two isomers of (H_{2}O)_{13} and one of (H_{2}O)_{15} have also been identified. Due to the high density of lines observed in the broadband spectrum, the traditional method of pattern recognition using ab-initio calculations was replaced with a new approach combining high-level ab-initio calculations with automatic fitting tools. These autofitting routines were tested on these systems and are also briefly described.

  7. Water-soluble pentagonal-prismatic titanium-oxo clusters

    OpenAIRE

    Zhang, Guanyun; Liu, Caiyun; Long, De-Liang; Cronin, Leroy; Tung, Chen-Ho; Wang, Yifeng

    2016-01-01

    By using solubility control to crystallize the prenucleation clusters of hydrosol, a family of titanium-oxo clusters possessing the {Ti18O27} core in which the 18 Ti(IV)-ions are uniquely connected with μ-oxo ligands into a triple-decked pentagonal prism was obtained. The cluster cores are wrapped by external sulfate and aqua ligands, showing good solubilities and stabilities in a variety of solvents including acetonitrile and water and allowing their solution chemistry being studied by means...

  8. Collision-induced dissociation of protonated water clusters

    Science.gov (United States)

    Berthias, F.; Buridon, V.; Abdoul-Carime, H.; Farizon, B.; Farizon, M.; Dinh, P. M.; Reinhard, P.-G.; Suraud, E.; Märk, T. D.

    2014-06-01

    Collision-induced dissociation (CID) has been studied for protonated water clusters H+(H2O)n, with n = 2-8, colliding with argon atoms at a laboratory energy of 8 keV. The experimental data have been taken with an apparatus (Device for Irradiation of Molecular Clusters, `Dispositif d'Irradiation d'Agrégats Moléculaire,' DIAM) that has been recently constructed at the Institut de Physique Nucléaire de Lyon. It includes an event-by-event mass spectrometry detection technique, COINTOF (correlated ion and neutral fragment time of flight). The latter device allows, for each collision event, to detect and identify in a correlated manner all produced neutral and charged fragments. For all the studied cluster ions, it has allowed us to identify branching ratios for the loss of i = 1 to i = n water molecules, leading to fragment ions ranging from H+(H2O)i=n-1 all the way down to the production of protons. Using a corresponding calibration technique we determine total charged fragment production cross sections for incident protonated water clusters H+(H2O)n, with n = 2-7. Observed trends for branching ratios and cross sections, and a comparison with earlier data on measured attenuation cross sections for water clusters colliding with other noble gases (He and Xe), give insight into the underlying dissociation mechanisms.

  9. Vacuum ultraviolet photoionization and ab initio Investigations of methyl tert-butyl ether (MTBE) clusters and MTBE-water clusters

    Science.gov (United States)

    Di Palma, Tonia M.; Bende, Attila

    2013-03-01

    The structures and energetics of neutral, ionized and protonated methyl tert-butyl ether (MTBE) clusters and (MTBE)m(H2O)n clusters are investigated by tunable vacuum-UV photoionization mass spectrometry and DFT calculations. While the mass spectra of bare MTBE clusters show unprotonated and protonated clusters ions, the mass spectra of mixed clusters show protonated ions that exhibit magic numbers that correspond to n = m - 2 combinations. Ab initio calculations show that in the larger clusters a multiple proton transfer leads to a protonated water core where all available hydrogen bonds interact with MTBE molecules. The resulting bond structure explains the cluster stability.

  10. Thiolate ligands for synthesis of water-soluble gold clusters.

    Science.gov (United States)

    Ackerson, Christopher J; Jadzinsky, Pablo D; Kornberg, Roger D

    2005-05-11

    Water-soluble monolayer-protected gold clusters (MPCs) have been an object of investigation by many research groups since their first syntheses were reported in 1998 and 1999. The basic requirements for a ligand to form a monolayer protecting a gold cluster were established some time ago for alkanethiolate MPCs, but there has been no such information published for water-soluble MPCs. We identify 6 new ligands capable of forming water-soluble MPCs, as well as 22 water-soluble ligands that fail to form MPCs. Our findings contribute not only to the definition of the requirements for MPC formation but also to the variety of MPCs available for applications in chemistry and biology.

  11. Near-Infrared Spectroscopy of Small Protonated Water Clusters

    Science.gov (United States)

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

    2017-06-01

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

  12. Cluster formation and percolation in ethanol-water mixtures

    Science.gov (United States)

    Gereben, Orsolya; Pusztai, László

    2017-10-01

    Results of systematic molecular dynamics studies of ethanol-water mixtures, over the entire concentration range, were reported previously that agree with experimental X-ray diffraction data. These simulated systems are analyzed in this work to examine cluster formation and percolation, using four different hydrogen bond definitions. Percolation analyses revealed that each mixture (even the one containing 80 mol% ethanol) is above the 3D percolation threshold, with fractal dimensions, df, between 2.6 and 2.9, depending on concentration. Monotype water cluster formation was also studied in the mixtures: 3D water percolation can be found in systems with less than 40 mol% ethanol, with fractal dimensions between 2.53 and 2.84. These observations can be put in parallel with experimental data on some thermodynamic quantities, such as the excess partial molar enthalpy and entropy.

  13. 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...

  14. 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.

  15. 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

  16. Characteristics of hydrogen bond revealed from water clusters

    Science.gov (United States)

    Song, Yan; Chen, Hongshan; Zhang, Cairong; Zhang, Yan; Yin, Yuehong

    2014-09-01

    The hydrogen bond network is responsible for the exceptional physical and chemical properties of water, however, the description of hydrogen bond remains a challenge for the studies of condensed water. The investigation of structural and binding properties of water clusters provides a key for understanding the H-bonds in bulk water. In this paper, a new set of geometric parameters are defined to describe the extent of the overlap between the bonding orbital of the donor OH and the nonbonding orbital of the lone-pair of the acceptor molecule. This orbital overlap plays a dominant role for the strength of H-bonds. The dependences of the binding energy of the water dimer on these parameters are studied. The results show that these parameters properly describe the H-bond strength. The ring, book, cage and prism isomers of water hexamer form 6, 7, 8 and 9 H-bonds, and the strength of the bonding in these isomers changes markedly. The internally-solvated and the all-surface structures of (H2O) n for n = 17, 19 and 21 are nearly isoenergetic. The internally-solvated isomers form fewer but stronger H-bonds. The hydrogen bonding in the above clusters are investigated in detail. The geometric parameters can well describe the characters of the H-bonds, and they correlate well with the H-bond strength. For the structures forming stronger H-bonds, the H-bond lengths are shorter, the angle parameters are closer to the optimum values, and their rms deviations are smaller. The H-bonds emanating from DDAA and DDA molecules as H-donor are relatively weak. The vibrational spectra of (H2O) n ( n = 17, 19 and 21) are studied as well. The stretching vibration of the intramolecular OH bond is sensitive to its bonding environment. The H-bond strength judged from the geometric parameters is in good agreement with the bonding strength judged from the stretching frequencies.

  17. On the cluster composition of supercritical water combining molecular modeling and vibrational spectroscopic data.

    Science.gov (United States)

    Tassaing, T; Garrain, P A; Bégué, D; Baraille, I

    2010-07-21

    The present study is aimed at a detailed analysis of supercritical water structure based on the combination of experimental vibrational spectra as well as molecular modeling calculations of isolated water clusters. We propose an equilibrium cluster composition model where supercritical water is considered as an ideal mixture of small water clusters (n=1-3) at the chemical equilibrium and the vibrational spectra are expected to result from the superposition of the spectra of the individual clusters, Thus, it was possible to extract from the decomposition of the midinfrared spectra the evolution of the partition of clusters in supercritical water as a function of density. The cluster composition predicted by this model was found to be quantitatively consistent with the near infrared and Raman spectra of supercritical water analyzed using the same procedure. We emphasize that such methodology could be applied to determine the portion of cluster in water in a wider thermodynamic range as well as in more complex aqueous supercritical solutions.

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

    African Journals Online (AJOL)

    Thus characterised images were partitioned into clusters of similar images using hierarchical clustering. The best defined clusters were obtained when the Ward's method was applied. Images were partitioned into the 2 main clusters in terms of similar colours of displayed objects. Each main cluster was further partitioned ...

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

    Energy Technology Data Exchange (ETDEWEB)

    Goldman, N; Leforestier, C; Saykally, R J

    2004-05-25

    We present results of gas phase cluster and liquid water simulations from the recently determined VRT(ASP-W)III water dimer potential energy surface. VRT(ASP-W)III is shown to not only be a model of high ''spectroscopic'' accuracy for the water dimer, but also makes accurate predictions of vibrational ground-state properties for clusters up through the hexamer. Results of ambient liquid water simulations from VRT(ASP-W)III are compared to those from ab initio Molecular Dynamics, other potentials of ''spectroscopic'' accuracy, and to experiment. The results herein represent the first time that a ''spectroscopic'' potential surface is able to correctly model condensed phase properties of water.

  20. UV Light–Induced Aggregation of Titania Submicron Particles

    Directory of Open Access Journals (Sweden)

    Can Zhou

    2016-11-01

    Full Text Available In this study, aggregation of TiO2 (rutile and anatase submicron particles in deionized (DI water under ultra-violet (UV light irradiation was investigated. While no aggregation was observed in the dark, rutile and anatase submicron particles started aggregating upon application of UV light and ceased aggregation in about 2 and 8.4 h, respectively. It has been demonstrated that UV light directly mitigated the particle mobility of TiO2, resulting in a neutralization effect of the Zeta potential. It was also observed that rutile particles aggregated much faster than anatase particles under UV radiation, indicating that the Zeta potential of as-prepared rutile is less than that of anatase in deionized (DI water. In addition, the interaction energy of rutile and anatase particles was simulated using the Derjaguin–Landau–Verwey–Overbeek (DLVO model. The results showed a significant reduction of barrier energy from 118.2 kBT to 33.6 kBT for rutile and from 333.5 kBT to 46.1 kBT for anatase, respectively, which further validated the remarkable influence of UV irradiation on the aggregation kinetics of rutile and anatase submicron particles. This work presents a further understanding of the aggregation mechanism of light-controlled submicron particles and has a promising potential application in environmental remediation.

  1. Vibration-rotation-tunneling dynamics in small water clusters

    Energy Technology Data Exchange (ETDEWEB)

    Pugliano, Nick [Univ. of California, Berkeley, CA (United States)

    1992-11-01

    The goal of this work is to characterize the intermolecular vibrations of small water clusters. Using tunable far infrared laser absorption spectroscopy, large amplitude vibration-rotation-tunneling (VRT) dynamics in vibrationally excited states of the water dimer and the water trimer are investigated. This study begins with the measurement of 12 VRT subbands, consisting of approximately 230 transitions, which are assigned to an 82.6 cm-1 intermolecular vibration of the water dimer-d4. Each of the VRT subbands originate from Ka''=0 and terminate in either Ka'=0 or 1. These data provide a complete characterization of the tunneling dynamics in the vibrationally excited state as well as definitive symmetry labels for all VRT energy levels. Furthermore, an accurate value for the A' rotational constant is found to agree well with its corresponding ground state value. All other excited state rotational constants are fitted, and discussed in terms of the corresponding ground state constants. In this vibration, the quantum tunneling motions are determined to exhibit large dependencies with both the Ka' quantum number and the vibrational coordinate, as is evidenced by the measured tunneling splittings. The generalized internal-axis-method treatment which has been developed to model the tunneling dynamics, is considered for the qualitative description of each tunneling pathway, however, the variation of tunneling splittings with vibrational excitation indicate that the high barrier approximation does not appear to be applicable for this vibrational coordinate. The data are consistent with a motion possessing a' symmetry, and the vibration is assigned as the v12 acceptor bending coordinate. This assignment is in agreement with the vibrational symmetry, the resultsof high level ab initio calculations, and preliminary data assigned to the analogous vibration in the D2

  2. Vibration-rotation-tunneling dynamics in small water clusters

    Energy Technology Data Exchange (ETDEWEB)

    Pugliano, N.

    1992-11-01

    The goal of this work is to characterize the intermolecular vibrations of small water clusters. Using tunable far infrared laser absorption spectroscopy, large amplitude vibration-rotation-tunneling (VRT) dynamics in vibrationally excited states of the water dimer and the water trimer are investigated. This study begins with the measurement of 12 VRT subbands, consisting of approximately 230 transitions, which are assigned to an 82.6 cm[sup [minus]1] intermolecular vibration of the water dimer-d[sub 4]. Each of the VRT subbands originate from K[sub a][double prime]=0 and terminate in either K[sub a][prime]=0 or 1. These data provide a complete characterization of the tunneling dynamics in the vibrationally excited state as well as definitive symmetry labels for all VRT energy levels. Furthermore, an accurate value for the A[prime] rotational constant is found to agree well with its corresponding ground state value. All other excited state rotational constants are fitted, and discussed in terms of the corresponding ground state constants. In this vibration, the quantum tunneling motions are determined to exhibit large dependencies with both the K[sub a][prime] quantum number and the vibrational coordinate, as is evidenced by the measured tunneling splittings. The generalized internal-axis-method treatment which has been developed to model the tunneling dynamics, is considered for the qualitative description of each tunneling pathway, however, the variation of tunneling splittings with vibrational excitation indicate that the high barrier approximation does not appear to be applicable for this vibrational coordinate. The data are consistent with a motion possessing a[prime] symmetry, and the vibration is assigned as the [nu][sub 12] acceptor bending coordinate. This assignment is in agreement with the vibrational symmetry, the resultsof high level ab initio calculations, and preliminary data assigned to the analogous vibration in the D[sub 2]O-DOH isotopomer.

  3. 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.

  4. Submicron sized water-stable metal organic framework (bio-MOF-11) for catalytic degradation of pharmaceuticals and personal care products.

    Science.gov (United States)

    Azhar, Muhammad Rizwan; Vijay, Periasamy; Tadé, Moses O; Sun, Hongqi; Wang, Shaobin

    2018-04-01

    Water-stable and active metal organic frameworks (MOFs) are important materials for mitigation of water contaminants via adsorption and catalytic reactions. In this study, a highly water-stable Co-based MOF, namely bio-MOF-11-Co, was synthesized by a simplified benign method. Moreover, it was used as a catalyst in successful activation of peroxymonsulfate for catalytic degradation of sulfachloropyradazine (SCP) and para-hydroxybenzoic acid (p-HBA) as representatives of pharmaceuticals and personal care products, respectively. The bio-MOF-11-Co showed rapid degradation of both p-HBA and SCP and could be reused multiple times without losing the activity by simply water washing. The effects of catalyst and PMS loadings as well as temperature were further studied, showing that high catalyst and PMS loadings as well as temperature produced faster kinetic degradation of p-HBA and SCP. The generation of highly reactive and HO radicals during the degradation was investigated by quenching tests and electron paramagnetic resonance. A plausible degradation mechanism was proposed based on the functionalities in the bio-MOF-11-Co. The availability of electron rich nucleobase adenine reinforced the reaction kinetics by electron donation along with cobalt atoms in the bio-MOF-11-Co structure. Copyright © 2017 Elsevier Ltd. All rights reserved.

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

    Energy Technology Data Exchange (ETDEWEB)

    Du, An; Koo, Donghun; Theryo, Grayce; Hillmyer, Marc A.; Cairncross, Richard A. (Drexel); (UMM)

    2015-02-19

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

  6. Better understanding of water quality evolution in water distribution networks using data clustering.

    Science.gov (United States)

    Mandel, Pierre; Maurel, Marie; Chenu, Damien

    2015-12-15

    The complexity of water distribution networks raises challenges in managing, monitoring and understanding their behavior. This article proposes a novel methodology applying data clustering to the results of hydraulic simulation to define quality zones, i.e. zones with the same dynamic water origin. The methodology is presented on an existing Water Distribution Network; a large dataset of conductivity measurements measured by 32 probes validates the definition of the quality zones. The results show how quality zones help better understanding the network operation and how they can be used to analyze water quality events. Moreover, a statistical comparison with 158,230 conductivity measurements validates the definition of the quality zones. Copyright © 2015 Elsevier Ltd. All rights reserved.

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

    African Journals Online (AJOL)

    2009-11-25

    Nov 25, 2009 ... found that the MIA-LSI approach complemented with a suitable clustering method is able to recognise the similar images of ... Keywords: multivariate image analysis (MIA), latent semantic indexing (LSI), RGB image, Ward's clustering, ..... for vision-based surveillance in heavy industry – convergence.

  8. Quantum Cluster Equilibrium Theory Applied in Hydrogen Bond Number Studies of Water. 1. Assessment of the Quantum Cluster Equilibrium Model for Liquid Water.

    Science.gov (United States)

    Lehmann, S B C; Spickermann, C; Kirchner, B

    2009-06-09

    Different cluster sets containing only 2-fold coordinated water, 2- and 3-fold coordinated water, and 2-fold, 3-fold, and tetrahedrally coordinated water molecules were investigated by applying second-order Møller-Plesset perturbation theory and density functional theory based on generalized gradient approximation functionals in the framework of the quantum cluster equilibrium theory. We found an improvement of the calculated isobars at low temperatures if tetrahedrally coordinated water molecules were included in the set of 2-fold hydrogen-bonded clusters. This was also reflected in a reduced parameter for the intercluster interaction. If all parameters were kept constant and only the electronic structure methods were varied, large basis set dependencies in the liquid state for the density functional theory results were found. The behavior of the intercluster parameter was also examined for the case that cooperative effects were neglected. The values were 3 times as large as in the calculations including the total electronic structure. Furthermore, these effects are more severe in the tetrahedrally coordinated clusters. Different populations were considered, one weighted by the total number of clusters and one depending on the monomers.

  9. On the dry deposition of submicron particles

    Energy Technology Data Exchange (ETDEWEB)

    Wesely, M. L.

    1999-10-08

    The air-surface exchange of particles can have a strong role in determining the amount, size, and chemical composition of particles in the troposphere. Here the authors consider only dry processes (deposition processes not directly aided by precipitation) and mostly address particles less than about 2 {micro}m in diameter (often referred to as submicron particles because most of such particles are less than 1 {micro}m in diameter). The processes that control the dry exchange of particulate material between the atmosphere and the surface of the Earth are numerous, highly varied, and sometimes poorly understood. As a result, determining which of the surface processes to parameterize or simulate in modeling the tropospheric mass budget of a particulate substance can be a significant challenge. Dry deposition, for example, can be controlled by a combination of Brownian diffusion, impaction, interception, and gravitational settling, depending on the size of the particles, the roughness of the surface on both micrometeorological and microscopic scales, the geometrical structure of vegetative canopies, and other surface characteristics such as wetness. Particles can be added to the lower atmosphere by resuspension from land surfaces and sea spray. The roles of rapid gas-to-particle conversion and growth or shrinkage of particles as a result of water condensation or evaporation in the lower few meters of the atmosphere can also have a significant impact on particle concentrations in the lower atmosphere. Here, a few micrometeorological observations and inferences on particle air-surface exchange are briefly addressed.

  10. Orientation of non-spherical protonated water clusters revealed by infrared absorption dichroism.

    Science.gov (United States)

    Daldrop, Jan O; Saita, Mattia; Heyden, Matthias; Lorenz-Fonfria, Victor A; Heberle, Joachim; Netz, Roland R

    2018-01-22

    Infrared continuum bands that extend over a broad frequency range are a key spectral signature of protonated water clusters. They are observed for many membrane proteins that contain internal water molecules, but their microscopic mechanism has remained unclear. Here we compute infrared spectra for protonated and unprotonated water chains, discs, and droplets from ab initio molecular dynamics simulations. The continuum bands of the protonated clusters exhibit significant anisotropy for chains and discs, with increased absorption along the direction of maximal cluster extension. We show that the continuum band arises from the nuclei motion near the excess charge, with a long-ranged amplification due to the electronic polarizability. Our experimental, polarization-resolved light-dark difference spectrum of the light-driven proton pump bacteriorhodopsin exhibits a pronounced dichroic continuum band. Our results suggest that the protonated water cluster responsible for the continuum band of bacteriorhodopsin is oriented perpendicularly to the membrane normal.

  11. cluster

    Indian Academy of Sciences (India)

    electron transfer chains involved in a number of biologi- cal systems including respiration and photosynthesis.1. The most common iron–sulphur clusters found as active centres in iron–sulphur proteins are [Fe2S2], [Fe3S4] and [Fe4S4], in which Fe(III) ions are coordinated to cysteines from the peptide and are linked to each ...

  12. Quantum cluster equilibrium theory treatment of hydrogen-bonded liquids: water, methanol and ethanol

    Science.gov (United States)

    Borowski, Piotr; Jaroniec, Justyna; Janowski, Tomasz; Woliński, Krzysztof

    2003-01-01

    The quantum cluster equilibrium (QCE) theory was used in order to predict the composition of the hydrogen bonded liquids: water, methanol and ethanol. The calculations were based on high accuracy theoretical data obtained at the DFT/B3LYP/6-311G(d,p) level of theory. All investigated liquids are predicted to be composed of big clusters: hexamers in the case of water, tetramers, pentamers, hexamers and heptamers in the case of methanol and pentamers in the case of ethanol. The content of big clusters in a liquid phase as predicted by QCE is overestimated. We have found two confirmations of this. First of all, the behaviour of the liquid water isobar clearly demonstrates that there should be a substantial amount of small clusters in order to obtain the correct temperature dependence of the molar volume. Indeed, the theoretical molar volume close to the boiling point is by about 0.6 cm3 lower than the experimental one. The molar volume is too low due to the overestimated population of big clusters resulting in too high a liquid density. Second, the temperature dependence of the chemical shift of the hydroxyl protons in liquid methanol and ethanol, obtained as the population weighted average of the chemical shift of individual clusters, is shifted down field as compared to experiment by as much as 2 ppm. This is because big clusters with strongly deshielded hydroxyl protons contribute too much to the weighted average. Possible shortcomings of the QCE approach are discussed.

  13. 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.

  14. Penetration of sub-micron particles into dentinal tubules using ultrasonic cavitation.

    Science.gov (United States)

    Vyas, N; Sammons, R L; Pikramenou, Z; Palin, W M; Dehghani, H; Walmsley, A D

    2017-01-01

    Functionalised silica sub-micron particles are being investigated as a method of delivering antimicrobials and remineralisation agents into dentinal tubules. However, their methods of application are not optimised, resulting in shallow penetration and aggregation. The aim of this study is to investigate the impact of cavitation occurring around ultrasonic scalers for enhancing particle penetration into dentinal tubules. Dentine slices were prepared from premolar teeth. Silica sub-micron particles were prepared in water or acetone. Cavitation from an ultrasonic scaler (Satelec P5 Newtron, Acteon, France) was applied to dentine slices immersed inside the sub-micron particle solutions. Samples were imaged with scanning electron microscopy (SEM) to assess tubule occlusion and particle penetration. Qualitative observations of SEM images showed some tubule occlusion. The particles could penetrate inside the tubules up to 60μm when there was no cavitation and up to ∼180μm when there was cavitation. The cavitation bubbles produced from an ultrasonic scaler may be used to deliver sub-micron particles into dentine. This method has the potential to deliver such particles deeper into the dentinal tubules. Cavitation from a clinical ultrasonic scaler may enhance penetration of sub-micron particles into dentinal tubules. This can aid in the development of novel methods for delivering therapeutic clinical materials for hypersensitivity relief and treatment of dentinal caries. Copyright © 2016 Elsevier Ltd. All rights reserved.

  15. 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.

  16. 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.

  17. 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

    2015-12-28

    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.

  18. Surfactants and submicron sea spray generation

    NARCIS (Netherlands)

    Sellegri, K.; O'Dowd, C.D.; Yoon, Y.J.; Jennings, S.G.; Leeuw, G. de

    2006-01-01

    Laboratory experiments have been carried out to elucidate the role of surfactants on the primary marine aerosol production of submicron marine aerosols. A synthetic surfactant SDS was used in conjunction with artificially generated seawater, and the resultant bubble-mediated aerosol produced was

  19. Geometric isotope effects on small chloride ion water clusters with path integral molecular dynamics simulations

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Qi [Department of Chemistry, Tsukuba University, 1-1-1 Tennodai, Tsukuba 305-8571 (Japan); Suzuki, Kimichi [Research Institute for Nanosystem, National Institute of Advanced Industrial Science and Technology, Chuo-2, 1-1-1 Umezono, Tsukuba, Ibaraki 305-8568 (Japan); Nagashima, Umpei, E-mail: u.nagashima@aist.go.jp [Department of Chemistry, Tsukuba University, 1-1-1 Tennodai, Tsukuba 305-8571 (Japan); Research Institute for Nanosystem, National Institute of Advanced Industrial Science and Technology, Chuo-2, 1-1-1 Umezono, Tsukuba, Ibaraki 305-8568 (Japan); Tachikawa, Masanori [Quantum Chemistry Division, Graduate School of Science, Yokohama-City University, Seto 22-2, Kanazawa-ku, Yokohama 236-0027 (Japan); Yan, Shiwei [College of Nuclear Science and Technology, Beijing Normal University, Beijing 100875 (China)

    2013-11-29

    Highlights: • PIMD simulations with PM6-DH+ potential are carried out for Cl{sup −}(H{sub 2}O){sub n} clusters. • The geometric isotope effects on the rearrangement of single and multi shell structures are presented. • The competition of intramolecular and intermolecular nuclear quantum effects on the cluster structures is shown. • The correlations between r(Cl…O) and other vibration motions are discussed. - Abstract: The geometric isotope effects on the structures of hydrated chloride ionic hydrogen bonded clusters are explored by carrying out path integral molecular dynamics simulations. First, an outer shell coordinate is selected to display the rearrangement of single and multi hydration shell cluster structures. Next, to show the competition of intramolecular and intermolecular nuclear quantum effects, the intramolecular OH{sup ∗} stretching and intermolecular ion–water wagging motions are studied for single and multi shell structures, respectively. The results indicate that the intermolecular nuclear quantum effects stabilize the ionic hydrogen bonds in single shell structures, while they are destabilized through the competition with intramolecular nuclear quantum effects in multi shell structures. In addition, the correlations between ion–water stretching motion and other cluster vibrational coordinates are discussed. The results indicate that the intermolecular nuclear quantum effects on the cluster structures are strongly related to the cooperation of the water–water hydrogen bond interactions.

  20. Relative Distribution of Water Clusters at Temperature (300-3000K) and Pressure (1-500MPa)

    CERN Document Server

    Ri, Yong-U; Sin, Kye-Ryong

    2016-01-01

    At 300-3000K and 1-500MPa, variations of relative contents for small water clusters (H2O)n (n=1~6) were calculated by using statistical mechanical methods. First, 9 kinds of small water clusters were selected and their structures were optimized by using ab initio method. In the wide range of temperature (300-3000K) and pressure (1-500MPa), their equilibrium constants of reactions for formation of 9 kinds of water clusters were determined by using molecular partition function. Next, changes of contents (molar fractions) as function of temperature and pressure were estimated. The obtained results for small water clusters can be used to interpret temperature-pressure dependency of the average number for the hydrogen bonds in water clusters and redistribution of the water clusters at the ultrasonic cavitation reactions.

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

    African Journals Online (AJOL)

    This database, compiled from digital photographs of the various water levels and similar images of surface areas and vegetation, was transferred into an image matrix, and reorganised by means of principal component analysis (PCA) based on singular value decomposition (SVD). The high dimensionality of original images ...

  2. Water Clusters Observed by Chirped-Pulse Rotational Spectroscopy: Structures and Hydrogen Bonding

    Science.gov (United States)

    Kisiel, Zbigniew; Perez, Cristobal; Muckle, Matt T.; Zaleski, Daniel P.; Seifert, Nathan; Pate, Brooks H.; Temelso, Berhane; Shields, George C.

    2012-06-01

    The chirped-pulse rotational spectra of the hexamer, heptamer, and nonamer water clusters have been assigned and analysed as described in the preceding talk. The observation of all singly substituted 18O isotopologues for several clusters allowed direct determination of the r_s geometries of their oxygen atom frameworks. The r_s analysis was then complemented by least-squares determination of the r_0 geometries, which circumvented the problems with some imaginary substitution coordinates and allowed direct comparisons with computations. For the cage, prism and the book water hexamer clusters the agreement in O...O distances between experiment and vibrationally averaged computed geometries is typically at the 0.01Å level. This is a previously unanticipated level of agreement between experiment and theory, which facilitates more confident discussion of the internal properties of these clusters. The hexamer and larger water clusters begin to display the diversity of hydrogen bonding that is characteristic of condensed water and various aspects of this behaviour are discussed.

  3. Structural properties of methanol-water binary mixtures within the quantum cluster equilibrium model.

    Science.gov (United States)

    Matisz, G; Kelterer, A-M; Fabian, W M F; Kunsági-Máté, S

    2015-04-07

    Density functional theory (B3LYP-D3, M06-2X) has been used to calculate the structures, interaction energies and vibrational frequencies of a set of 93 methanol-water clusters of different type (cubic, ring, spiro, lasso, bicyclic), size and composition. These interaction energies have been used within the framework of the Quantum Cluster Equilibrium Theory (QCE) to calculate cluster populations as well as thermodynamic properties of binary methanol-water mixtures spanning the whole range from pure water to pure methanol. The necessary parameters amf and bxv of the QCE model were obtained by fitting to experimental isobars of MeOH-H2O mixtures with different MeOH content. The cubic and spiro motifs dominate the distribution of methanol-water clusters in the mixtures with a maximum of mixed clusters at x(MeOH) = 0.365. Reasonable agreement with experimental data as well as earlier molecular dynamics simulations was found for excess enthalpies H(E), entropies S(E) as well as Gibbs free energies of mixing G(E). In contrast, heat capacities Cp and C showed only poor agreement with experimental data.

  4. Controlling catalytic activity of gold cluster on MgO thin film for water splitting

    Science.gov (United States)

    Ding, Zijing; Yan, Lei; Li, Zi; Ma, Wei; Lu, Gang; Meng, Sheng

    2017-09-01

    We propose that supported gold clusters on MgO thin film can potentially serve as an efficient photocatalyst for water splitting. The catalytic activity of the gold cluster is enhanced by excess electrons occupying its quantum well states (QWSs) and can be controlled by varying the oxide thickness, introducing defects/doping in the substrate, and modulating the plasmonic response of the Au cluster. We find that the bonding between the water molecule and certain QWSs can significantly reduce the water splitting energy barrier in its ground state. More importantly, the water splitting is nearly spontaneous when the QWS is photoexcited. First-principles real-time electron dynamics simulations reveal that the excited QWS in the supported gold cluster has a long lifetime on the scale of picoseconds. Generation of activated hydrogen atoms is predicted to occur spontaneously following photoexcitation, and the yield of H2 gas is maintained by enriching hydrogen concentration without poisoning the catalyst. These results illustrate promising routes for promoting photocatalysis via engineering the energy levels of supported metal clusters.

  5. Water clusters (H2O)n, n=6-8, in external electric fields.

    Science.gov (United States)

    Rai, Dhurba; Kulkarni, Anant D; Gejji, Shridhar P; Pathak, Rajeev K

    2008-01-21

    Structural evolution of water clusters, (H2O)n, n=6-8, induced by a uniform static external electric field is studied within the density functional theory. The electric field is seen to stretch the intermolecular hydrogen bonds in the water clusters, eventually breaking them at some characteristic threshold value, triggering a conformational transformation to a lower energy. The transformed configurations appear as local minima on the cluster's multidimensional potential energy landscape with the applied field as an extra coordinate. This transformation is accompanied by a rather abrupt increase in the electric dipole moment over and above its steady, albeit nonlinear increase with the applied field. The overall effect of the applied field is the "opening up" of three dimensional morphologies of water clusters to form linear, branched, or netlike structures by making the dipolar water monomers align along the field axis. Consequently, the number of hydrogen bonds in a cluster decreases, in general, with an increase in the field strength. It has been observed that moderately low fields (Field strength

  6. 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...

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

    Science.gov (United States)

    Seiler, Ralph 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

  8. Where Water is Oxidized to Dioxygen: Structure of thePhotosynthetic Mn4Ca Cluster

    Energy Technology Data Exchange (ETDEWEB)

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

    2006-05-31

    Oxidation of water to dioxygen is catalyzed withinphotosystem II (PSII) by a Mn4Ca cluster, the structure of which remainselusive. Polarized extended X-ray absorption fine structure (EXAFS)measurements on PSII single crystals constrain the Mn4Ca cluster geometryto a set of three similar high-resolution structures. Combining polarizedEXAFS and X-ray diffraction data, the cluster was placed within PSIItaking into account the overall trend of the electron density of themetal site and the putative ligands. The structure of the cluster fromthe present study is unlike either the 3.0 or 3.5 Angstrom resolutionX-ray structures, and other previously proposed models.

  9. Online submicron particle sizing by dynamic light scattering using autodilution

    Science.gov (United States)

    Nicoli, David F.; Elings, V. B.

    1989-01-01

    Efficient production of a wide range of commercial products based on submicron colloidal dispersions would benefit from instrumentation for online particle sizing, permitting real time monitoring and control of the particle size distribution. Recent advances in the technology of dynamic light scattering (DLS), especially improvements in algorithms for inversion of the intensity autocorrelation function, have made it ideally suited to the measurement of simple particle size distributions in the difficult submicron region. Crucial to the success of an online DSL based instrument is a simple mechanism for automatically sampling and diluting the starting concentrated sample suspension, yielding a final concentration which is optimal for the light scattering measurement. A proprietary method and apparatus was developed for performing this function, designed to be used with a DLS based particle sizing instrument. A PC/AT computer is used as a smart controller for the valves in the sampler diluter, as well as an input-output communicator, video display and data storage device. Quantitative results are presented for a latex suspension and an oil-in-water emulsion.

  10. 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.

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

    Science.gov (United States)

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

    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(')-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.

  12. Discovering sub-micron ice particles across Dione' surface

    Science.gov (United States)

    Scipioni, Francesca; Schenk, Pual; Tosi, Federico; Clark, Roger; Dalle Ore, Cristina; Combe, Jean-Philippe

    2015-11-01

    Water ice is the most abundant component of Saturn’s mid-sized moons. However, these moons show an albedo asymmetry - their leading sides are bright while their trailing side exhibits dark terrains. Such differences arise from two surface alteration processes: (i) the bombardment of charged particles from the interplanetary medium and driven by Saturn’s magnetosphere on the trailing side, and (ii) the impact of E-ring water ice particles on the satellites’ leading side. As a result, the trailing hemisphere appears to be darker than the leading side. This effect is particularly evident on Dione's surface. A consequence of these surface alteration processes is the formation or the implantation of sub-micron sized ice particles.The presence of such particles influences and modifies the surfaces' spectrum because of Rayleigh scattering by the particles. In the near infrared range of the spectrum, the main sub-micron ice grains spectral indicators are: (i) asymmetry and (ii) long ward minimum shift of the absorption band at 2.02 μm (iii) a decrease in the ratio between the band depths at 1.50 and 2.02 μm (iv) a decrease in the height of the spectral peak at 2.6 μm (v) the suppression of the Fresnel reflection peak at 3.1 μm and (vi) the decrease of the reflection peak at 5 μm relative to those at 3.6 μm.We present results from our ongoing work mapping the variation of sub-micron ice grains spectral indicators across Dione' surface using Cassini-VIMS cubes acquired in the IR range (0.8-5.1 μm). To characterize the global variations of spectral indicators across Dione' surface, we divided it into a 1°x1° grid and then averaged the band depths and peak values inside each square cell.We will investigate if there exist a correspondence with water ice abundance variations by producing water ice' absorption band depths at 1.25, 1.52 and 2.02 μm, and with surface morphology by comparing the results with ISS color maps in the ultraviolet, visible and infrared

  13. Micromagnetic Simulations of Submicron Cobalt Dots

    Energy Technology Data Exchange (ETDEWEB)

    Parker, G.J.; Cerjan, C.

    1999-08-30

    Numerical simulations of submicron Co extruded elliptical dots were performed to illustrate the relative importance of different physical parameters on the switching behavior in the easy direction. Shape, size, magnetic moment magnitude and crystalline anisotropy, both magnitude and distribution, were varied. The simulation includes calculation of the magnetostatic, exchange and crystalline anisotropy fields on a structured mesh using finite difference techniques. The smooth boundary of the dots are accurately represented by use of the Embedded Curve Boundary method.

  14. Submicron Surface-Patterned Fibers and Textiles

    Science.gov (United States)

    2016-11-04

    The patterned fiber surface behaves as an optical diffraction grating when the feature size is comparable with visible light wavelengths. A red laser...the optical fiber gratings For the first diffraction order of the micron and submicron patterned fiber , we utilize the formula α tanh (where s...e) SEM images of patterned PMMA fiber are depicted. The inset shows the cross- section of this fiber . Submitted to 20 Figure S3

  15. Hydration and translocation of an excess proton in water clusters: An ...

    Indian Academy of Sciences (India)

    The hydration structure and translocation of an excess proton in hydrogen bonded water clusters of two different sizes are investigated by means of finite temperature quantum simulations. The simulations are performed by employing the method of Car–Parrinello molecular dynamics where the forces on the nuclei are ...

  16. 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...

  17. 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.

  18. 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

  19. 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.

  20. Scattering Response of Sucrose Clusters with Intense XFEL Pulses in Water Window

    Science.gov (United States)

    Ho, Phay; Benedikt Daurer, Benedikt; Bielecki, Johan; Hantke, Max; Maia, Filipe; Knight, Chris; Hajdu, Janos; Young, Linda; Bostedt, Christoph

    2017-04-01

    We present a combined experimental and theoretical study about the effects of non-linear x-ray ionization dynamics on the scattering response of molecular clusters in the soft x-ray regime that includes and goes beyond the water window. Nanosized sucrose clusters were irradiated with intense XFEL pulses (photon energy from 500 to 1500 eV and pulse duration of 180 fs). Surprisingly, the measured scattering signals near the oxygen K-edge in the water window are found to be substantially smaller than those at higher photon energies. We employ Monte-Carlo/Molecular Dynamics calculations to investigate the x-ray processes as a function of pulse parameters (photon energy, bandwidth and pulse duration) and cluster size. We demonstrate the important role of resonant excitation (RE) in the molecular scattering response in the water window. In particular, 1s ->2p RE cycling enabled in the oxygen atom/ion provide additional ionization pathways which, combined with the long pulse duration, lead to substantial reduction in scattering power of sugar clusters for photon energies just below the oxygen K-edge. Supported by the Chemical Sciences, Geosciences, and Biosciences Division, Office of Basic Energy Sciences, Office of Science, US Dept of Energy, Contract DE-AC02-06CH11357.

  1. The effect of dispersion damping functions on the structure of water clusters

    Science.gov (United States)

    Hernández-Rojas, J.; Wales, David J.

    2014-11-01

    We investigate the structural predictions obtained using new force fields for rigid water models proposed recently (Nicolini et al., 2013) for (H2O)n clusters. These new force fields are characterized by dispersion damping functions. The putative global minima of these new models up to n < 21 are obtained using basin-hopping global optimization technique and compared with previous results for the TIP4P potential and with ab initio calculations. The new models often give different morphologies, and generally exhibit fewer hydrogen bonds, and will require reparameterization if they are to be used for clusters.

  2. A Clustering Analysis for Identifying Areas of Collision Risk in Restricted Waters

    Directory of Open Access Journals (Sweden)

    Zhe Xiang

    2013-03-01

    Full Text Available The identification of areas of collision risk in restricted waters could play an important role in VTS services. Based on the concept of ship domain, this paper introduces a model for identifying collision risk between vessels in restricted waters, then puts forward an improved DBSCAN clustering algorithm for identifying areas of high collision risk, finally, the visualization algorithm is presented. The experimental results in this paper show the algorithm is capable of identifying and rendering areas of collision risk in restricted waters.

  3. Laser direct writing using submicron-diameter fibers.

    Science.gov (United States)

    Tian, Feng; Yang, Guoguang; Bai, Jian; Xu, Jianfeng; Hou, Changlun; Liang, Yiyong; Wang, Kaiwei

    2009-10-26

    In this paper, a novel direct writing technique using submicron-diameter fibers is presented. The submicron-diameter fiber probe serves as a tightly confined point source and it adopts micro touch mode in the process of writing. The energy distribution of direct writing model is analyzed by Three-Dimension Finite-Difference Time-Domain method. Experiments demonstrate that submicron-diameter fiber direct writing has some advantages: simple process, 350-nm-resolution (lower than 442-nm-wavelength), large writing area, and controllable width of lines. In addition, by altering writing direction of lines, complex submicron patterns can be fabricated.

  4. Monte Carlo studies of drug nucleation 1: formation of crystalline clusters of bicalutamide in water.

    Science.gov (United States)

    Persson, Rasmus; Nordholm, Sture; Perlovich, German; Lindfors, Lennart

    2011-03-31

    A computational method of predicting the effects of the metastability of drug solutions is sought. A simple extension of our in silicio approach to thermodynamic drug solubility is tested on the drug bicalutamide for which we performed vapor pressure measurements complementing earlier measurements of aqueous solubility and crystal-water interfacial tension. The free energy of formation of an N-cluster of the drug molecule is estimated semiempirically by use of an Einstein model of the crystal in which experiment supplies the crystal structure, enthalpy of sublimation, and Einstein frequency of vibration. The rigid drug clusters with N from 2 to 14 are extracted from the bulk crystal by minimization of either cluster energy or radius of gyration. The free energy of hydration is estimated by Monte Carlo simulation combined with simplified response theory based on the OPLS-AA/COMPASS force field for the drug-water interaction and the TIP4P water model. The results have been interpreted in terms of an apparent crystal-water interfacial tension according to classical nucleation theory. The energy-minimal and radius of gyration-minimal clusters seem to give very similar crystal-water interfacial tensions for both the monoclinic and the triclinic polymorph. The interfacial tension of the monoclinic polymorph is significantly higher (by around 20%) than that of the triclinic polymorph in accordance with experiment. For the triclinic polymorph a substantial overestimation of the interfacial tension compared to estimates from crystal nucleation experiments is found, mitigated somewhat by an empirical scaling of the simulated binding energies and free energies of hydration.

  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. Interaction of plasma-generated water cluster ions with chemically-modified Si surfaces investigated by infrared absorption spectroscopy

    Directory of Open Access Journals (Sweden)

    Ayumi Hirano-Iwata

    2016-03-01

    Full Text Available We have investigated the interaction of water cluster ions generated by discharge plasma, with chemically modified Si surfaces using infrared absorption spectroscopy in the multiple internal reflection geometry. We observe that water cluster ions readily adsorb on SiO2-covered Si surfaces to form water droplets. We demonstrate that positively- and negatively-charged cluster ions adsorb on the SiO2-covered Si surface in different manners, indicating ionic interaction of the water droplets with the negatively-charged SiO2 surface. Water droplets formed on the protein-coated surface rupture the amide bond of the proteins, suggesting the function of protein decomposition of water cluster ions.

  8. 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

  9. 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....

  10. Structures of the CAGE, Prism, and Book Hexamer Water Clusters from Multiple Isotopic Substitution

    Science.gov (United States)

    Lobsiger, Simon; Perez, Cristobal; Zaleski, Daniel P.; Seifert, Nathan; Pate, Brooks H.; Kisiel, Zbigniew; Temelso, Berhane; Shields, George C.

    2013-06-01

    The rotational spectra of the three lowest energy conformers of the water hexamer have recently been observed and assigned using chirped-pulse Fourier-transform microwave spectroscopy. In that study single ^{18}O isotopic substitution allowed determination of oxygen framework geometries for all three clusters. Further isotopic spectra have been recorded since then: of water samples with ^{18}O:^{16}O ratios of 3:1 and 1:3, and of weakly deuterated water. Each spectrum results from averaging of around 10M free-induction-decays and the achieved high S/N ratio allowed assignment for each cluster of isotopic species with practically all possible ^{16}O,^{18}O isotopic combinations, ranging from all ^{16}O to all ^{18}O species. In addition, all 12 single deuterium species of each conformer have been assigned. This unprecedented abundance of isotopic information, resulting in rotational constants for close to 228 different species, is combined in new determinations of the structures of these clusters, providing a deeper insight into the properties of the underlying hydrogen bonding. C. Perez, M. T. Muckle, D. P. Zaleski, N. A. Seifert, B. Temelso, G. C. Shields, Z. Kisiel, and B. H. Pate, Science {336}, 897 (2012).

  11. Adsorption of water molecules on selected charged sodium-chloride clusters.

    Science.gov (United States)

    Bradshaw, James A; Gordon, Sidney L; Leavitt, Andrew J; Whetten, Robert L

    2012-01-12

    The adsorption of water molecules (H(2)O) on sodium chloride cluster cations and anions was studied at 298 K over a mass range of 100-1200 amu using a custom-built laser desorption ionization reactor and mass spectrometer. Under the conditions used, the cations Na(3)Cl(2)(+) and Na(4)Cl(3)(+) bind up to three water molecules, whereas the larger cations, Na(5)Cl(4)(+) to Na(19)Cl(18)(+), formed hydrates with one or two only. The overall trend is a decrease in hydration with increasing cluster size, with an abrupt drop occurring at the closed-shell Na(14)Cl(13)(+). As compared to the cluster cations, the cluster anions showed almost no adsorption. Among smaller clusters, a weak adsorption of one water molecule was observed for the cluster anions Na(6)Cl(7)(-) and Na(7)Cl(8)(-). In the higher mass region, a substantial adsorption of one water molecule was observed for Na(14)Cl(15)(-). Density functional theory (DFT) computations were carried out for the adsorption of one molecule of H(2)O on the cations Na(n)Cl(n-1)(+), for n = 2-8, and the anions Na(n)Cl(n+1)(-), for n = 1-7. For each ion, the structure of the hydrate, the hydration energy, and the standard-state enthalpy, entropy, and Gibbs energy of hydration at 298 K were computed. In addition, it was useful to compute the distortion energy, defined as the electronic energy lost due to weakening of the Na-Cl bonds upon adsorption of H(2)O. The results show that strong adsorption of a H(2)O molecule occurs for the linear cations only at an end Na ion and for the nonlinear cations only at a corner Na ion bonded to two Cl ions. An unexpected result of the theoretical investigation for the anions is that certain low-energy isomers of Na(6)Cl(7)(-) and Na(7)Cl(8)(-) bind H(2)O strongly enough to produce the observed weak adsorption. The possible implications of these results for the initial hydration of extended NaCl surfaces are discussed.

  12. On the calculations of the nuclear spin-spin coupling constants in small water clusters

    Energy Technology Data Exchange (ETDEWEB)

    Cybulski, Hubert [Department of Chemistry, University of Warsaw, Pasteura 1, 02-093 Warsaw (Poland); Pecul, Magdalena [Department of Chemistry, University of Warsaw, Pasteura 1, 02-093 Warsaw (Poland); Sadlej, Joanna [Department of Chemistry, University of Warsaw, Pasteura 1, 02-093 Warsaw (Poland)], E-mail: sadlej@chem.uw.edu.pl

    2006-08-01

    The calculations of the nuclear spin-spin coupling constants were carried out for small water clusters (H{sub 2}O) {sub n}, n = 2-6, 12, and 17, using density functional theory (DFT) and second-order polarization propagator method (SOPPA). A wide range of different standard and modified basis sets was tested to enable the choice of the possibly smallest and most flexible basis set. The changes in the oxygen-proton coupling constants upon the cluster formation between the nuclei involved in hydrogen bonding cover a range of ca. 13 Hz. The range of the calculated changes in intramolecular {sup 1} J {sub OH} couplings shows that the simple model of rigid water clusters seems to be sufficient to reproduce properly the sign and to estimate the magnitude of the gas-to-liquid shift. The sign of the complexation-induced changes in the intramolecular {sup 2} J {sub HH} coupling constant is different for molecules with a different coordination number. While the sign is positive for the molecules of the single donor-single acceptor (DA) and single donor-double acceptor (DAA) types, it is negative for the double donor-single acceptor (DDA) molecules. In the four-coordinated double donor-double acceptor (DDAA) molecules the sign of {delta}{sup 2} J {sub HH} varies. The hydrogen-bond transmitted intermolecular coupling constants are substantial: {sup 1h} J {sub OH} spans the range from 2.8 to 8.4 Hz while {sup 2h} J {sub OO} varies from -0.6 to 7.5 Hz. The average intermolecular {sup 1h} J {sub OH} coupling constant decays slowly with the H...O distance in the cyclic clusters n = 2-6. The average {sup 2h} J {sub OO} coupling decreases exponentially with the O...O separation for the cyclic clusters n = 2-6.

  13. Microscopic imaging ellipsometry of submicron-scale bacterial cells ...

    African Journals Online (AJOL)

    Microscopic imaging ellipsometry of submicron-scale bacterial cells. ... Conclusion: MIE is a sensitive non-optical technique that can be used to image biological systems without the need for labeling of molecules. Keywords: Objective plane, Imaging ellipsometry, Submicron-scale bacterial cells, Streptococcus mutans, ...

  14. Water-clustering in hygroscopic ionic liquids-an implicit solvent analysis.

    Science.gov (United States)

    Maiti, Amitesh; Kumar, Arvind; Rogers, Robin D

    2012-04-21

    Most ionic liquids are known to be hygroscopic to varying degrees, and that can be detrimental or useful depending upon the application in question. Water can accumulate slowly over hours or days to saturation levels corresponding to the humidity level. When designing or deploying a new ionic liquid it is important to be able to estimate its maximum moisture absorbing ability at the temperature and pressure of its operation. With this goal in mind we have carried out computational studies on three ionic liquid systems based on [BF(4)](-), [PF(6)](-), and [Tf(2)N](-) anions and 1-alkyl-3-methyl-imidazolium ([C(n)mim](+)) cations within an implicit solvent formalism. For highly hygroscopic systems like [C(n)mim][BF(4)] we find that non-iterative calculations with single water molecules can lead to significant underestimation of the maximum moisture content, while iterative calculations can result in miscibility behavior qualitatively different from experimental observations. On the other hand, the inclusion of small hydrogen-bonded water-clusters up to an appropriately chosen size is shown to yield better quantitative agreements with experimentally observed water uptake. Additionally, such calculations appear consistent with a number of thermodynamically interesting phase behaviors, including limited-solubility to full-miscibility transitions as a function of temperature and as a function of the alkyl chain length of the imidazolium cation. For hydrophobic systems like [C(n)mim][PF(6)] and [C(n)mim][Tf(2)N] the computed solubility (for each n) is found to have a smooth convergence behavior as a function of the largest cluster-size considered with the results for the larger clusters being close to that obtained by iterative calculations with single water molecules. This journal is © the Owner Societies 2012

  15. Theoretical characterization of four distinct isomer types in hydrated-electron clusters, and proposed assignments for photoelectron spectra of water cluster anions.

    Science.gov (United States)

    Jacobson, Leif D; Herbert, John M

    2011-12-14

    Water cluster anions, (H(2)O)(N)(-), are examined using mixed quantum/classical molecular dynamics based on a one-electron pseudopotential model that incorporates many-body polarization and predicts vertical electron detachment energies (VDEs) with an accuracy of ~0.1 eV. By varying the initial conditions under which the clusters are formed, we are able to identify four distinct isomer types that exhibit different size-dependent VDEs. On the basis of a strong correlation between the electron's radius of gyration and its optical absorption maximum, and extrapolating to the bulk limit (N → ∞), our analysis supports the assignment of the "isomer Ib" data series, observed in photoelectron spectra of very cold clusters, as arising from cavity-bound (H(2)O)(N)(-) cluster isomers. The "isomer I" data reported in warmer experiments are assigned to surface-bound isomers in smaller clusters, transitioning to partially embedded isomers in larger clusters. The partially embedded isomers are characterized by a partially formed solvent cavity at the cluster surface, and they are spectroscopically quite similar to internalized cavity isomers. These assignments are consistent with various experimental data, and our theoretical characterization of these isomers sheds new light on a long-standing assignment problem. © 2011 American Chemical Society

  16. Ion disturbance and clustering in the NaCl water solutions.

    Science.gov (United States)

    Zhang, Qiang; Zhang, Xia; Zhao, Dong-Xia

    2013-02-01

    Ion clustering and the solvation properties in the NaCl solutions are explored by molecular dynamics simulations with several popular force fields. The existence of ions has a negligible disturbance to the hydrogen bond structures and rotational mobility of water beyond the first ion solvation shells, which is suggested by the local hydrogen bond structures and the rotation times of water. The potential of mean force (PMF) of ion pair in the dilute solution presents a consistent view with the populations of ion clusters in the electrolyte solutions. The aggregation level of ions is sensitive to the force field used in the simulations. The ion-ion interaction potential plays an important role in the forming of the contact ion pair. The entropy of water increases as the ion pair approaches each other and the association of ion pair is driven by the increment of water entropy according to the results from the selected force fields. The kinetic transition from the single solvent separated state to the contact ion pair is controlled by the enthalpy loss of solution.

  17. Equilibrium properties of quantum water clusters by the variational Gaussian wavepacket method.

    Science.gov (United States)

    Frantsuzov, Pavel A; Mandelshtam, Vladimir A

    2008-03-07

    The variational Gaussian wavepacket (VGW) method in combination with the replica-exchange Monte Carlo is applied to calculations of the heat capacities of quantum water clusters, (H(2)O)(8) and (H(2)O)(10). The VGW method is most conveniently formulated in Cartesian coordinates. These in turn require the use of a flexible (i.e., unconstrained) water potential. When the latter is fitted as a linear combination of Gaussians, all the terms involved in the numerical solution of the VGW equations of motion are analytic. When a flexible water model is used, a large difference in the timescales of the inter- and intramolecular degrees of freedom generally makes the system very difficult to simulate numerically. Yet, given this difficulty, we demonstrate that our methodology is still practical. We compare the computed heat capacities to those for the corresponding classical systems. As expected, the quantum effects shift the melting temperatures toward the lower values.

  18. Zirconia nanocrystals as submicron level biological label

    Science.gov (United States)

    Smits, K.; Liepins, J.; Gavare, M.; Patmalnieks, A.; Gruduls, A.; Jankovica, D.

    2012-08-01

    Inorganic nanocrystals are of increasing interest for their usage in biology and pharmacology research. Our interest was to justify ZrO2 nanocrystal usage as submicron level biological label in baker's yeast Saccharomyces cerevisia culture. For the first time (to our knowledge) images with sub micro up-conversion luminescent particles in biologic media were made. A set of undoped as well as Er and Yb doped ZrO2 samples at different concentrations were prepared by sol-gel method. The up-conversion luminescence for free standing and for nanocrystals with baker's yeast cells was studied and the differences in up-conversion luminescence spectra were analyzed. In vivo toxic effects of ZrO2 nanocrystals were tested by co-cultivation with baker's yeast.

  19. 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.

  20. Size effect of water cluster on the excited-state proton transfer in aqueous solvent

    Science.gov (United States)

    Liu, Yu-Hui; Chu, Tian-Shu

    2011-03-01

    Time-dependent density functional theory (TDDFT) was used to investigate the excited-state proton transfer (ESPT) dynamics of 6-hydroxyquinolinium (6HQc) in aqueous solvent, resulting in the excited zwitterionic form (6HQz). The optimized excited-state energy profiles of 6HQc:(H 2O) n complexes have been calculated along the phenolic O sbnd H bond to simulate the minimum energy pathway (MEP) in the excited state. The results suggested that the threshold of the size of the water cluster is 3 for the excited-state proton transfer of 6HQc in aqueous solvent, since the conformation of the stable hydrated proton requires proton transferring to the second or deeper shell of water solvent. Moreover, the stability of the hydrated proton can be improved significantly by adding one more H 2O molecule to form an Eigen cation in the excited-state 6HQz:H 9O 4+. The effect of the size of water cluster on the proton transfer is investigated theoretically in the excited state for the first time.

  1. RCWIM - an improved global water isotope pattern prediction model using fuzzy climatic clustering regionalization

    Science.gov (United States)

    Terzer, Stefan; Araguás-Araguás, Luis; Wassenaar, Leonard I.; Aggarwal, Pradeep K.

    2013-04-01

    Prediction of geospatial H and O isotopic patterns in precipitation has become increasingly important to diverse disciplines beyond hydrology, such as climatology, ecology, food authenticity, and criminal forensics, because these two isotopes of rainwater often control the terrestrial isotopic spatial patterns that facilitate the linkage of products (food, wildlife, water) to origin or movement (food, criminalistics). Currently, spatial water isotopic pattern prediction relies on combined regression and interpolation techniques to create gridded datasets by using data obtained from the Global Network of Isotopes In Precipitation (GNIP). However, current models suffer from two shortcomings: (a) models may have limited covariates and/or parameterization fitted to a global domain, which results in poor predictive outcomes at regional scales, or (b) the spatial domain is intentionally restricted to regional settings, and thereby of little use in providing information at global geospatial scales. Here we present a new global climatically regionalized isotope prediction model which overcomes these limitations through the use of fuzzy clustering of climatic data subsets, allowing us to better identify and customize appropriate covariates and their multiple regression coefficients instead of aiming for a one-size-fits-all global fit (RCWIM - Regionalized Climate Cluster Water Isotope Model). The new model significantly reduces the point-based regression residuals and results in much lower overall isotopic prediction uncertainty, since residuals are interpolated onto the regression surface. The new precipitation δ2H and δ18O isoscape model is available on a global scale at 10 arc-minutes spatial and at monthly, seasonal and annual temporal resolution, and will provide improved predicted stable isotope values used for a growing number of applications. The model further provides a flexible framework for future improvements using regional climatic clustering.

  2. Structural Changes in the Mn4Ca Cluster and the Mechanism of Photosynthetic Water Splitting

    Energy Technology Data Exchange (ETDEWEB)

    Pushkar, Y.; Yano, J.; Sauer, K.; Boussac, A.; Yachandra, V.K.

    2007-10-25

    Photosynthetic water oxidation, where water is oxidized to dioxygen, is a fundamental chemical reaction that sustains the biosphere. This reaction is catalyzed by a Mn4Ca complex in the photosystem II (PS II) oxygen-evolving complex (OEC): a multiproteinassembly embedded in the thylakoid membranes of green plants, cyanobacteria, and algae. The mechanism of photosynthetic water oxidation by the Mn4Ca cluster in photosystem II is the subject of much debate, although lacking structural characterization of the catalytic intermediates. Biosynthetically exchanged Ca/Sr-PS II preparations and x-ray spectroscopy, including extended x-ray absorption fine structure (EXAFS), allowed us to monitor Mn-Mn and Ca(Sr)-Mn distances in the four intermediate S states, S0 through S3, of the catalytic cycle that couples the one-electron photochemistry occurring at the PS II reaction center with the four-electron water-oxidation chemistry taking place at the Mn4Ca(Sr) cluster. We have detected significant changes in the structure of the complex, especially in the Mn-Mn and Ca(Sr)-Mn distances, on the S2-to-S3 and S3-to-S0 transitions. These results implicate the involvement of at least one common bridging oxygen atom between the Mn-Mn and Mn-Ca(Sr) atoms in the O-O bond formation. Because PS II cannot advance beyond the S2 state in preparations that lack Ca(Sr), these results show that Ca(Sr) is one of the critical components in the mechanism of the enzyme. The results also show that Ca is not just a spectator atom involved in providing a structural framework, but is actively involved in the mechanism of water oxidation and represents a rare example of a catalytically active Ca cofactor.

  3. Application of the SCC-DFTB method to hydroxide water clusters and aqueous hydroxide solutions.

    Science.gov (United States)

    Choi, Tae Hoon; Liang, Ruibin; Maupin, C Mark; Voth, Gregory A

    2013-05-02

    The self-consistent charge density functional tight binding (SCC-DFTB) method has been applied to hydroxide water clusters and a hydroxide ion in bulk water. To determine the impact of various implementations of SCC-DFTB on the energetics and dynamics of a hydroxide ion in gas phase and condensed phase, the DFTB2, DFTB2-γ(h), DFTB2-γ(h)+gaus, DFTB3-diag, DFTB3-diag+gaus, DFTB3-Full+gaus, and DFTB3-3OB implementations have been tested. Energetic stabilities for small hydroxide clusters, OH(-)(H2O)n, where n = 4-7, are inconsistent with the results calculated with the B3LYP and second order Møller-Plesset (MP2) levels of ab initio theory. The condensed phase simulations, OH(-)(H2O)127, using the DFTB2, DFTB2-γ(h), DFTB2-γ(h)+gaus, DFTB3-diag, DFTB3-diag+gaus, DFTB3-Full+gaus and DFTB3-3OB methods are compared to Car-Parrinello molecular dynamics (CPMD) simulations using the BLYP functional. The SCC-DFTB method including a modified O-H repulsive potential and the third order correction (DFTB3-diag/Full+gaus) is shown to poorly reproduce the CPMD computational results, while the DFTB2 and DFTB2-γ(h) method somewhat more closely describe the structural and dynamical nature of the hydroxide ion in condensed phase. The DFTB3-3OB outperforms the MIO parameter set but is no more accurate than DFTB2. It is also shown that the overcoordinated water molecules lead to an incorrect bulk water density and result in unphysical water void formation. The results presented in this paper point to serious drawbacks for various DFTB extensions and corrections for a hydroxide ion in aqueous environments.

  4. Quantum Cluster Equilibrium Theory Applied in Hydrogen Bond Number Studies of Water. 2. Icebergs in a Two-Dimensional Water Continuum?

    Science.gov (United States)

    Lehmann, S B C; Spickermann, C; Kirchner, B

    2009-06-09

    With the aid of the quantum cluster equilibrium method, we calculate thermodynamic properties for a new water cluster set containing 2-fold and additional tetrahedrally hydrogen-bonded water molecules on the basis of accurate correlated electronic structure calculations. The addition of clusters with 4-fold coordinated water molecules leads to an improved thermodynamical description of the liquid phase in comparison to experimental values. The comparison of the obtained isobars from the pure 2-fold cluster set with the mixed cluster set shows improved results for the mixed set. Furthermore, the results of the liquid-phase entropy calculation compare excellently with experiment if the mixed cluster set is applied. The calculated populations allow us to determine hydrogen bond numbers, resulting in a temperature-dependent average hydrogen bond number. We observe a decreasing average hydrogen bond number of 2.77 at 274 K to 2.26 at 373 K and a dominance of 75% 2-fold hydrogen-bonded water molecules at room temperature for the mixed cluster set.

  5. Supramolecular isomers, water clusters and solvent-mediated transformations in a series of lanthanide MOFs

    Science.gov (United States)

    Michaelides, Adonis; Skoulika, Stavroula

    2017-09-01

    A series of Lanthanide MOFs of hydromuconic acid (H2hymuc) with cations of different size (La3+, Ce3+, Gd3+, Y3+) were generated at room temperature, pH = 5.5-5.8, using water as solvent. Two microporous genuine supramolecular isomers were found for the larger cations (La3+, Ce3+) sustained either by discrete (H2O)18 clusters or by infinite water tapes, consisting of fused tetramers, pentamers and hexamers. The smaller cations (Gd3+, Y3+) produced a 2D phase, considered as catenane isomer of previously published lanthanide MOFs with adipic acid. MOFs obtained with Ce3+, Gd3+and Y3+ undergo irreversible solvent-mediated transformation, yielding isomorphous 3D two-fold interpenetrated MOFs. The close structural similarity between the 2D phase and the 3D interpenetrated one indicated a possible mechanism for this transformation.

  6. A classical reactive potential for molecular clusters of sulphuric acid and water

    Energy Technology Data Exchange (ETDEWEB)

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

    2015-10-12

    We present a two state empirical valence bond (EVB) potential describing interactions between sulphuric acid and water molecules and designed to model proton transfer between them within a classical dynamical framework. The potential has been developed in order to study the properties of molecular clusters of these species, which are thought to be relevant to atmospheric aerosol nucleation. The particle swarm optimisation method has been used to fit the parameters of the EVB model to density functional theory (DFT) calculations. Features of the parametrised model and DFT data are compared and found to be in satisfactory agreement. In particular, it is found that a single sulphuric acid molecule will donate a proton when clustered with four water molecules at 300 K and that this threshold is temperature dependent. SMK was supported in part by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences; JLS and IJF were supported by the IMPACT scheme at University College London (UCL). We acknowledge the UCL Legion High Performance Computing Facility, and associated support services together with the resources of the National Energy Research Scientific Computing Center (NERSC), which is supported by the U.S. Department of Energy under Contract No. DE-AC02- 05CH11231. JLS thanks Dr. Gregory Schenter, Dr. Theo Kurtén and Prof. Hanna Vehkamäki for important guidance and discussions.

  7. Submicron Emulsions and Their Applications in Oral Delivery.

    Science.gov (United States)

    Mundada, Veenu; Patel, Mitali; Sawant, Krutika

    2016-01-01

    A "submicron emulsion" is an isotropic mixture of drug, lipids, and surfactants, usually with hydrophilic cosolvents and with droplet diameters ranging from 10 to 500 nm. Submicron emulsions are of increasing interest in medicine due to their kinetic stability, high solubilizing capacity, and tiny globule size. Because of these properties, they have been applied in various fields, such as personal care, cosmetics, health care, pharmaceuticals, and agrochemicals. Submicron emulsions are by far the most advanced nanoparticulate systems for the systemic delivery of biologically active agents for controlled drug delivery and targeting. They are designed mainly for pharmaceutical formulations suitable for various routes of administration like parenteral, ocular, transdermal, and oral. This review article describes the marked potential of submicron emulsions for oral drug delivery owing to their numerous advantages like reduced first pass metabolism, inhibition of P-glycoprotein efflux system, and enhanced absorption via intestinal lymphatic pathway. To overcome the limitations of liquid dosage forms, submicron emulsions can be formulated into solid dosage forms such as solid self-emulsifying systems. This article covers various types of submicron emulsions like microemulsion, nanoemulsion, and self-emulsifying drug delivery system (SEDDS), and their potential pharmaceutical applications in oral delivery with emphasis on their advantages, limitations, and advancements.

  8. Submicron Features in Higher Manganese Silicide

    Directory of Open Access Journals (Sweden)

    Yatir Sadia

    2013-01-01

    Full Text Available The world energy crisis had increased the demand for alternative energy sources and as such is one of the topics at the forefront of research. One way for reducing energy consumption is by thermoelectricity. Thermoelectric effects enable direct conversion of thermal into electrical energy. Higher manganese silicide (HMS, MnSi1.75 is one of the promising materials for applications in the field of thermoelectricity. The abundance and low cost of the elements, combined with good thermoelectric properties and high mechanical and chemical stability at high temperatures, make it very attractive for thermoelectric applications. Recent studies have shown that Si-rich HMS has improved thermoelectric properties. The most interesting of which is the unusual reduction in thermal conductivity. In the current research, transmission (TEM and scanning (SEM electron microscopy as well as X-ray diffraction methods were applied for investigation of the govern mechanisms resulting in very low thermal conductivity values of an Si-rich HMS composition, following arc melting and hot-pressing procedures. In this paper, it is shown that there is a presence of sub-micron dislocations walls, stacking faults, and silicon and HMS precipitates inside each other apparent in the matrix, following a high temperature (0.9 Tm hot pressing for an hour. These are not just responsible for the low thermal conductivity values observed but also indicate the ability to create complicate nano-structures that will last during the production process and possibly during the application.

  9. 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.

  10. Application of principal component and hierarchical cluster analyses in the classification of Serbian bottled waters and a comparison with waters from some European countries

    Directory of Open Access Journals (Sweden)

    Cvejanov Jelena Đ.

    2017-01-01

    Full Text Available The contents of major ions in bottled waters were analyzed by principal component (PCA and hierarchical cluster (HCA analysis in order to investigate if these techniques could provide the information necessary for classifications of the water brands marketed in Serbia. Data on the contents of Ca2+, Mg2+, Na+, K+, Cl-, SO4 2-, HCO3 - and total dissolved solids (TDS of 33 bottled waters was used as the input data set. The waters were separated into three main clusters according to their levels of TDS, Na+ and HCO3 -; sub-clustering revealed a group of soft waters with the lowest total hardness. Based on the determined chemical parameters, the Serbian waters were further compared with available literature data on bottled waters from some other European countries. To the best of our knowledge, this is the first report applying chemometric classification of bottled waters from different European countries, thereby representing a unique attempt in contrast to previous studies reporting the results primarily on a country-to-country scale. The diverse character of Serbian bottled waters was demonstrated as well as the usefulness of PCA and HCA in the fast classification of the water brands based on their main chemical parameters. [Project of the Serbian Ministry of Education, Science and Technological Development, Grant no. 172050

  11. Research on the model reactions of ClONO 2 with HCl on water clusters

    Science.gov (United States)

    Xu, Si Chuan; Guo, Rui; Wang, Sheng Long

    1999-11-01

    The reaction of ClONO 2 with HCl on ice or on PSC surfaces occurs readily. However, the rate of ClONO 2 reacting with HCl in pure gas phase is small. In order to understand the reaction conditions of ClONO 2 with HCl, several model reactions of ClONO 2 with the (H 2O) n·HCl clusters for n=0,1,2,3,4 have been theoretically studied at the MP2//HF/6-31G(d) level and for n=0,1 at the MP2/6-31G(d) level. One of the reactions for n=3 has been further calculated at the MP2//HF/6-31G(d,p), MP2//HF/6-311G(d,p), and MP2//HF/6-311+G(d,p) levels. Numerical results show that the reaction of ClONO 2 with HCl on a three- or four-water cluster proceeds faster with a low-energy barrier. The implication for ozone holes in the Antartic and Artic stratosphere is discussed.

  12. 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.

  13. Structural and Vibrational Study on Monomer and Dimer Forms and Water Clusters of Acetazolamide

    Directory of Open Access Journals (Sweden)

    Aysen E. Ozel

    2013-01-01

    Full Text Available Experimental IR and Raman spectra of solid acetazolamide have been analysed by computing the molecular structures and vibrational spectra of monomer and dimer forms and water clusters of acetazolamide. The possible stable conformers of free acetazolamide molecule in the ground state were obtained by scanning the potential energy surface through the dihedral angles, D1 (1S-2C-6S-9N, D2 (4N-5C-12N-14C, and D3 (5C-12N-14C-16C. The final geometry parameters for the obtained stable conformers were determined by means of geometry optimization, carried out at DFT/B3LYP/6-31G++(d,p theory level. Afterwards the possible dimer forms of the molecule and acetazolamide-H2O clusters were formed and their energetically preferred conformations were investigated using the same method and the same level of theory. The effect of BSSE on the structure and energy of acetazolamide dimer has been investigated. The assignment of the vibrational modes was performed based on the potential energy distribution of the vibrational modes, calculated by using GAR2PED program. The experimental vibrational wavenumbers of solid acetazolamide are found to be in better agreement with the calculated wavenumbers of dimer form of acetazolamide than those of its monomeric form. NBO analysis has been performed on both monomer and dimer geometries.

  14. Comparison of nano-sized Mn oxides with the Mn cluster of photosystem II as catalysts for water oxidation.

    Science.gov (United States)

    Najafpour, Mohammad Mahdi; Ghobadi, Mohadeseh Zarei; Haghighi, Behzad; Tomo, Tatsuya; Shen, Jian-Ren; Allakhverdiev, Suleyman I

    2015-02-01

    "Back to Nature" is a promising way to solve the problems that we face today, such as air pollution and shortage of energy supply based on conventional fossil fuels. A Mn cluster inside photosystem II catalyzes light-induced water-splitting leading to the generation of protons, electrons and oxygen in photosynthetic organisms, and has been considered as a good model for the synthesis of new artificial water-oxidizing catalysts. Herein, we surveyed the structural and functional details of this cluster and its surrounding environment. Then, we review the mechanistic findings concerning the cluster and compare this biological catalyst with nano-sized Mn oxides, which are among the best artificial Mn-based water-oxidizing catalysts. Copyright © 2014 Elsevier B.V. All rights reserved.

  15. Cost-consequence analysis of "washing without water" for nursing home residents: a cluster randomized trial.

    Science.gov (United States)

    Schoonhoven, Lisette; van Gaal, Betsie G I; Teerenstra, Steven; Adang, Eddy; van der Vleuten, Carine; van Achterberg, Theo

    2015-01-01

    No-rinse disposable wash gloves are increasingly implemented in health care to replace traditional soap and water bed baths without proper evaluation of (cost) effectiveness. To compare bed baths for effects on skin integrity and resistance against bathing and costs. Cluster randomized trial. Fifty six nursing home wards in the Netherlands. Participants: Five hundred adult care-dependent residents and 275 nurses from nursing home wards. The experimental condition 'washing without water' consists of a bed bath with disposable wash gloves made of non-woven waffled fibers, saturated with a no-rinse, quickly vaporizing skin cleaning and caring lotion. The control condition is a traditional bed bath using soap, water, washcloths and towels. Both conditions were continued for 6 weeks. Outcome measures were prevalence of skin damage distinguished in two levels of severity: any skin abnormality/lesion and significant skin lesions. Additional outcomes: resistance during bed baths, costs. Any skin abnormalities/lesions over time decreased slightly in the experimental group, and increased slightly in the control group, resulting in 72.7% vs 77.6% of residents having any skin abnormalities/lesions after 6 weeks, respectively (p=0.04). There were no differences in significant skin lesions or resistance after 6 weeks. Mean costs for bed baths during 6 weeks per resident were estimated at €218.30 (95%CI 150.52-286.08) in the experimental group and €232.20 (95%CI: 203.80-260.60) in the control group (difference €13.90 (95%CI: -25.61-53.42). Washing without water mildly protects from skin abnormalities/lesions, costs for preparing and performing bed baths do not differ from costs for traditional bed bathing. Thus, washing without water can be considered the more efficient alternative. Copyright © 2014 Elsevier Ltd. All rights reserved.

  16. Deciphering sub-micron ice particles on Enceladus surface

    Science.gov (United States)

    Scipioni, F.; Schenk, P.; Tosi, F.; D'Aversa, E.; Clark, R.; Combe, J.-Ph.; Ore, C. M. Dalle

    2017-07-01

    The surface of Saturn's moon Enceladus is composed primarily by pure water ice. The Cassini spacecraft has observed present-day geologic activity at the moon's South Polar Region, related with the formation and feeding of Saturn's E-ring. Plumes of micron-sized particles, composed of water ice and other non-ice contaminants (e.g., CO2, NH3, CH4), erupt from four terrain's fractures named Tiger Stripes. Some of this material falls back on Enceladus' surface to form deposits that extend to the North at ∼40°W and ∼220°W, with the highest concentration found at the South Pole. In this work we analyzed VIMS-IR data to identify plumes deposits across Enceladus' surface through the variation in band depth of the main water ice spectral features. To characterize the global variation of water ice band depths across Enceladus, the entire surface was sampled with an angular resolution of 1° in both latitude and longitude, and for each angular bin we averaged the value of all spectral indices as retrieved by VIMS. The position of the plumes' deposits predicted by theoretical models display a good match with water ice band depths' maps on the trailing hemisphere, whereas they diverge significantly on the leading side. Space weathering processes acting on Enceladus' surface ionize and break up water ice molecules, resulting in the formation of particles smaller than one micron. We also mapped the spectral indices for sub-micron particles and we compared the results with the plumes deposits models. Again, a satisfactory match is observed on the trailing hemisphere only. Finally, we investigated the variation of the depth of the water ice absorption bands as a function of the phase angle. In the visible range, some terrains surrounding the Tiger Stripes show a decrease in albedo when the phase angle is smaller than 10°. This unusual effect cannot be confirmed by near infrared data, since observations with a phase angle lower than 10° are not available. For phase angle

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2017-03-08

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

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

    Science.gov (United States)

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

    2017-03-22

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

  19. Cyclic Water Clusters in Tape-Like and Cage-Like Structures

    Directory of Open Access Journals (Sweden)

    Fuhou Lei

    2011-04-01

    Full Text Available Controlling the ratio of 2,2′-bpy to benzene-1,3,5-tricarboxylic acid produces two interesting complexes, namely [Co(2,2′-bpy3] (SO4 8.5H2O (1 and [Cu2(BTCA (2,2′-bpy4] (OH (2,2′-bpy0.5·14H2O (2 (H3BTCA = benzene-1,3,5-tricarboxylic acid, 2,2′-bpy = 2,2′-bipyridine. We report the structural evidence in the solid state of discrete lamellar water cluster conformations. These units are found to act as supramolecular glue in the aggregation of cobalt (II or copper (II complexes to give three dimensional cage-like networks through hydrogen-bonding. It is interesting that the structure of complex 1 contains a 3D negatively charged cage.

  20. Analysis of heterogeneous water vapor uptake by metal iodide cluster ions via differential mobility analysis-mass spectrometry

    Energy Technology Data Exchange (ETDEWEB)

    Oberreit, Derek [Department of Mechanical Engineering, University of Minnesota, Minneapolis, Minnesota 55455 (United States); Fluid Measurement Technologies, Inc., Saint Paul, Minnesota 55110 (United States); Rawat, Vivek K.; Larriba-Andaluz, Carlos; Ouyang, Hui; McMurry, Peter H.; Hogan, Christopher J., E-mail: hogan108@umn.edu [Department of Mechanical Engineering, University of Minnesota, Minneapolis, Minnesota 55455 (United States)

    2015-09-14

    The sorption of vapor molecules onto pre-existing nanometer sized clusters is of importance in understanding particle formation and growth in gas phase environments and devising gas phase separation schemes. Here, we apply a differential mobility analyzer-mass spectrometer based approach to observe directly the sorption of vapor molecules onto iodide cluster ions of the form (MI){sub x}M{sup +} (x = 1-13, M = Na, K, Rb, or Cs) in air at 300 K and with water saturation ratios in the 0.01-0.64 range. The extent of vapor sorption is quantified in measurements by the shift in collision cross section (CCS) for each ion. We find that CCS measurements are sensitive enough to detect the transient binding of several vapor molecules to clusters, which shift CCSs by only several percent. At the same time, for the highest saturation ratios examined, we observed CCS shifts of up to 45%. For x < 4, cesium, rubidium, and potassium iodide cluster ions are found to uptake water to a similar extent, while sodium iodide clusters uptake less water. For x ≥ 4, sodium iodide cluster ions uptake proportionally more water vapor than rubidium and potassium iodide cluster ions, while cesium iodide ions exhibit less uptake. Measured CCS shifts are compared to predictions based upon a Kelvin-Thomson-Raoult (KTR) model as well as a Langmuir adsorption model. We find that the Langmuir adsorption model can be fit well to measurements. Meanwhile, KTR predictions deviate from measurements, which suggests that the earliest stages of vapor uptake by nanometer scale species are not well described by the KTR model.

  1. A threshold-based approach to calorimetry in helium droplets: measurement of binding energies of water clusters.

    Science.gov (United States)

    Lewis, William K; Harruff-Miller, Barbara A; Gord, Michael A; Gord, Joseph R; Guliants, Elena A; Bunker, Christopher E

    2012-07-01

    Helium droplet beam methods have emerged as a versatile technique that can be used to assemble a wide variety of atomic and molecular clusters. We have developed a method to measure the binding energies of clusters assembled in helium droplets by determining the minimum droplet sizes required to assemble and detect selected clusters in the spectrum of the doped droplet beam. The differences in the droplet sizes required between the various multimers are then used to estimate the incremental binding energies. We have applied this method to measure the binding energies of cyclic water clusters from the dimer to the tetramer. We obtain measured values of D(0) that are in agreement with theoretical estimates to within ∼20%. Our results suggest that this threshold-based approach should be generally applicable using either mass spectrometry or optical spectroscopy techniques for detection, provided that the clusters selected for study are at least as strongly bound as those of water, and that a peak in the overall spectrum of the beam corresponding only to the cluster chosen (at least in the vicinity of the threshold) can be located.

  2. The role of jet and film drops in controlling the mixing state of submicron sea spray aerosol particles

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Xiaofei; Deane, Grant B.; Moore, Kathryn A.; Ryder, Olivia S.; Stokes, M. Dale; Beall, Charlotte M.; Collins, Douglas B.; Santander, Mitchell V.; Burrows, Susannah M.; Sultana, Camille M.; Prather, Kimberly A.

    2017-06-19

    Covering 71% of the Earth’s surface, oceans represent a significant global source of atmospheric aerosols. The size and composition of sea spray aerosols (SSA) affect their ability to serve as cloud seeds and thus understanding the factors controlling their composition is critical to predicting their impact on clouds and climate. SSA particles have been shown to be an external mixture of particles with different compositions. Film and jet drop production mechanisms ultimately determine the individual particle compositions which are comprised of an array of salt/organic mixtures ranging from pure sea salt to nearly pure organic particles. It is often assumed that the majority of submicron SSA are formed by film drops produced from bursting hydrophobic organic-rich bubble film caps at the sea surface, and in contrast, jet drops are postulated to produce larger supermicron particles from underlying seawater comprised largely of salts and water soluble organic species. However, here we show that jet drops produced by bursting sub-100 m bubbles account for up to 40 % of all submicron particles. They have distinct chemical compositions, organic volume fractions and ice nucleating activities from submicron film drops. Thus a substantial fraction of submicron particles will not necessarily be controlled by the composition of the sea surface microlayer as has been assumed in many studies. This finding has significant ramifications for the size-resolved mixing states of SSA particles which must be taken into consideration when accessing SSA impacts on clouds.

  3. Synthesis of water-soluble gold clusters in nanosomes displaying robust photoluminescence with very large Stokes shift.

    Science.gov (United States)

    Santiago-González, B; Vázquez-Vázquez, C; Blanco-Varela, M C; Gaspar Martinho, J M; Ramallo-López, J M; Requejo, F G; López-Quintela, M A

    2015-10-01

    This paper reports a novel procedure using nanosomes, made of bola-hydroxyl and mercapto-palmitic acids, for the production of gold clusters with robust luminescent emissions and very large Stokes shifts. It shows that these results cannot be explained by the currently accepted mechanism based on ligand-to-metal charge transfer absorptions involving electron-rich ligands attached to the cluster core. Exhaustive characterization of the cluster samples using Mass Spectrometry, HR-TEM/STEM, XPS, EXAFS, and steady-state and time-resolved luminescence allows to deduce that a mixture of two cluster sizes, having non-closed shell electronic configurations, are firstly generated inside the nanosome compartments due to the difference in bonding strength of the two types of terminal groups in the fatty acids. This initial bimodal cluster size distribution slowly evolves into very stable, closed-shell Au cluster complexes (Au6-Au16 and Au5-Au14) responsible for the observed luminescent properties. The very small (≈1.2 nm) synthesized cluster complexes are water soluble and suitable to be used for the conjugation of biomolecules (through the terminal COO(-) groups) making these systems very attractive as biomarkers and offering, at the same time, a novel general strategy of fabricating stable atom-level quantum dots with large Stokes shifts of great importance in many sensor applications. Copyright © 2015 Elsevier Inc. All rights reserved.

  4. Submicron/nano-structured icephobic surfaces made from fluorinated polymethylsiloxane and octavinyl-POSS

    Energy Technology Data Exchange (ETDEWEB)

    Li, Yancai; Luo, Chenghao; Li, Xiaohui; Zhang, Kaiqiang; Zhao, Yunhui; Zhu, Kongying; Yuan, Xiaoyan, E-mail: yuanxy@tju.edu.cn

    2016-01-01

    Graphical abstract: The submicron/nano-structured morphology induced by OVPOSS has a strong effect on ice attachment. The OVPOSS particles aggregated on the top surface could decrease the ice adhesion strength. - Highlights: • Fluorinated hybrid films were fabricated from PMHS–xFMA and OVPOSS. • The hybrid films presented icephobic surfaces in submicron/nano-structure. • PMHS–17FMA could enhance hydrophobicity rather than icephobic properties. • Proper OVPOSS content (10–15 wt%) favored reducing the ice adhesion strength. • Rougher surface morphology (R{sub q} > 90 nm) was benefit for repelling water droplets. - Abstract: Fluorinated hybrid films composed of fluorinated polymethylsiloxane (PMHS–xFMA, x = 6, 13, 17) and octavinyl-polyhedral oligomeric silsesquioxanes (OVPOSS) were prepared for icephobic applications. PMHS–xFMA with diverse fluorinated side groups were synthesized via hydrosilylation of polymethylhydrosiloxane (PMHS) with fluorinated methacrylate (xFMA), i.e., hexafluorobutyl methacrylate (6FMA), tridecafluorooctyl methacrylate (13FMA) and heptadecafluorodecyl methacrylate (17FMA), respectively. Characterizations of atomic force microscope and scanning electron microscope indicated that surfaces of the hybrid films consisted of submicron/nano-scaled OVPOSS aggregates, and the root-mean-square roughness (S{sub q}) could vary from 42.6 nm to 145.2 nm with various OVPOSS content (5–20 wt%). Wettability measurements of the prepared films demonstrated that the relatively longer fluorinated side groups in PMHS–17FMA were beneficial for decreasing surface energy and enhancing hydrophobic properties. However, the fluorinated hybrid films with PMHS–17FMA presented higher ice shear strengths due to the stronger interfacial interactions between the film surface and ice/water. The film prepared by PMHS–13FMA and 10 wt% of OVPOSS with proper roughness (90.2 nm) performed the lowest ice shear strength (188.2 ± 13.4 kPa) among all the

  5. Electrospun submicron bioactive glass fibers for bone tissue scaffold.

    Science.gov (United States)

    Lu, H; Zhang, T; Wang, X P; Fang, Q F

    2009-03-01

    Submicron bioactive glass fibers 70S30C (70 mol% SiO(2), 30 mol% CaO) acting as bone tissue scaffolds were fabricated by electrospinning method. The scaffold is a hierarchical pore network that consists of interconnected fibers with macropores and mesopores. The structure, morphological characterization and mechanical properties of the submicron bioactive glass fibers were studied by XRD, EDS, FIIR, SEM, N(2) gas absorption analyses and nanoindentation. The effect of the voltage on the morphology of electrospun bioactive glass fibers was investigated. It was found that decreasing the applied voltage from 19 to 7 kV can facilitate the formation of finer fibers with fewer bead defects. The hardness and Young's modulus of submicron bioactive glass fibers were measured as 0.21 and 5.5 GPa, respectively. Comparing with other bone tissue scaffolds measured by nanoindentation, the elastic modulus of the present scaffold was relatively high and close to the bone.

  6. NATO Advanced Study Institute on Physics of Submicron Semiconductor Devices

    CERN Document Server

    Ferry, David; Jacoboni, C

    1988-01-01

    The papers contained in the volume represent lectures delivered as a 1983 NATO ASI, held at Urbino, Italy. The lecture series was designed to identify the key submicron and ultrasubmicron device physics, transport, materials and contact issues. Nonequilibrium transport, quantum transport, interfacial and size constraints issues were also highlighted. The ASI was supported by NATO and the European Research Office. H. L. Grubin D. K. Ferry C. Jacoboni v CONTENTS MODELLING OF SUB-MICRON DEVICES.................. .......... 1 E. Constant BOLTZMANN TRANSPORT EQUATION... ... ...... .................... 33 K. Hess TRANSPORT AND MATERIAL CONSIDERATIONS FOR SUBMICRON DEVICES. . .. . . . . .. . . . .. . .. . .... ... .. . . . .. . . . .. . . . . . . . . . . 45 H. L. Grubin EPITAXIAL GROWTH FOR SUB MICRON STRUCTURES.................. 179 C. E. C. Wood INSULATOR/SEMICONDUCTOR INTERFACES.......................... 195 C. W. Wilms en THEORY OF THE ELECTRONIC STRUCTURE OF SEMICONDUCTOR SURFACES AND INTERFACES...................

  7. 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...

  8. Network analysis and percolation transition in hydrogen bonded clusters: nitric acid and water extracted by tributyl phosphate.

    Science.gov (United States)

    Servis, Michael J; Wu, David T; Braley, Jenifer C

    2017-05-10

    Extraction of polar molecules by amphiphilic species results in a complex variety of clusters whose topologies and energetics control phase behavior and efficiency of liquid-liquid separations. A computational approach including quantum mechanical vibrational frequency calculations and molecular dynamics simulation with intermolecular network theory is used to provide a robust assessment of extractant and polar solute association through hydrogen bonding in the tributyl phosphate (TBP)/HNO3/H2O/dodecane system for the first time. The distribution of local topologies of the TBP/HNO3/H2O hydrogen bonded clusters is shown to be consistent with an equilibrium binding model. Mixed TBP/HNO3/H2O clusters are predicted that have not been previously observable in experiment due to limitations in scattering and spectroscopic resolution. Vibrational frequency calculations are compared with experimental data to validate the experimentally observed TBP-HNO3-HNO3 Chain structure. At high nitric acid and water loading, large hydrogen-bonded clusters of 20 to 80 polar solutes formed. The cluster sizes were found to be exponentially distributed, consistent with a constant average solute association free energy in that size range. Due to the deficit of hydrogen bond donors in the predominantly TBP/HNO3 organic phase, increased water concentrations lower the association free energy and enable growth of larger cluster sizes. For sufficiently high water concentrations, changes in the cluster size distribution are found to be consistent with the formation of a percolating cluster rather than reverse micelles, as has been commonly assumed for the occurrence of an extractant-rich third phase in metal-free solvent extraction systems. Moreover, the compositions of the large clusters leading to percolation agrees with the 1 : 3 TBP : HNO3 ratio reported in the experimental literature for TBP/HNO3/H2O third phases. More generally, the network analysis of cluster formation from atomic

  9. Synthesis of Submicron Hexagonal Plate-Type SnS2 and Band Gap-Tuned Sn1−xTixS2 Materials and Their Hydrogen Production Abilities on Methanol/Water Photosplitting

    Directory of Open Access Journals (Sweden)

    Kang Min Kim

    2014-01-01

    Full Text Available SnS2 and Sn1−xTixS2 (x = 0, 0.1, 0.3, 0.5, and 0.7 mol materials were designed using solvothermal method with the aim to enhance hydrogen production from water/methanol water photosplitting. Scanning electron microscopy revealed hexagonal plates with one side, 3.0 μm in length, in the SnS2 materials. Pure SnS2 showed absorption band edges of above 660 nm, and the absorption was shifted to low wavelengths with the insertion of Ti ions. The evolution of H2 from MeOH/H2O (1 : 1 photosplitting over SnS2 hexagonal plates in the photocatalytic liquid system was 0.016 mL h−1 g−1, and the evolutions were enhanced in Sn1−xTixS2. In particular, 0.049 mL h−1 g−1 of H2 gas was produced in Sn0.7Ti0.3S2 without electrolytes and it increased significantly to more than 90.6% (0.47 mL h−1 g−1 evolutions at higher pH using 0.1 M of KOH. Based on the UV-visible absorption spectra, the high photocatalytic activity of Sn1−xTixS2 was attributed to the existence of an appropriate band-gap state that retarded recombination between the electrons and holes.

  10. Magnetic and Optical Properties of Submicron-Size Hollow Spheres

    Directory of Open Access Journals (Sweden)

    Hirofumi Yoshikawa

    2010-02-01

    Full Text Available Magnetic hollow spheres with a controlled diameter and shell thickness have emerged as an important class of magnetic nanomaterials. The confined hollow geometry and pronouncedly curved surfaces induce unique physical properties different from those of flat thin films and solid counterparts. In this paper, we focus on recent progress on submicron-size spherical hollow magnets (e.g., cobalt- and iron-based materials, and discuss the effects of the hollow shape and the submicron size on magnetic and optical properties.

  11. An introduction to deep submicron CMOS for vertex applications

    CERN Document Server

    Campbell, M; Cantatore, E; Faccio, F; Heijne, Erik H M; Jarron, P; Santiard, Jean-Claude; Snoeys, W; Wyllie, K

    2001-01-01

    Microelectronics has become a key enabling technology in the development of tracking detectors for High Energy Physics. Deep submicron CMOS is likely to be extensively used in all future tracking systems. Radiation tolerance in the Mrad region has been achieved and complete readout chips comprising many millions of transistors now exist. The choice of technology is dictated by market forces but the adoption of deep submicron CMOS for tracking applications still poses some challenges. The techniques used are reviewed and some of the future challenges are discussed.

  12. Bloch-Wave Engineered Submicron Diameter Micropillars with Quality Factors Exceeding 10,000

    DEFF Research Database (Denmark)

    Hofling, S.; Lermer, M.; Gregersen, Niels

    2011-01-01

    Adiabatic design submicron diameter quantum-dot micropillars have been designed and implemented for cavity quantum electrodynamics experiments. Ultra-high experimental quality factors (>10,000) are obtained for submicron diameters and strong light-matter interaction is observed.......Adiabatic design submicron diameter quantum-dot micropillars have been designed and implemented for cavity quantum electrodynamics experiments. Ultra-high experimental quality factors (>10,000) are obtained for submicron diameters and strong light-matter interaction is observed....

  13. Submicron particles of Co, Ni and Co–Ni alloys

    Indian Academy of Sciences (India)

    Home; Journals; Bulletin of Materials Science; Volume 24; Issue 5 ... Magnetic Materials Volume 24 Issue 5 October 2001 pp 515-521 ... Magnetic sub-micron sized particles (with diameters in the range 100–600 nm) of Co, Ni and Co–Ni alloys, protected with polyvinylpyrrolidone have been prepared in gram quantities ...

  14. Submicron particle chemistry: Vapor condensation analogous to liquid solidification

    Science.gov (United States)

    Jenkins, Neil T.; Eagar, Thomas W.

    2003-06-01

    The chemical composition of submicron particles condensed from vapor can vary with particle size. This chemical variation with size affects industrial health estimates and technological innovation. A model based on similar behavior during the solidification of liquids is proposed to explain this behavior.

  15. Deep-submicron CMOS Single Photon Detectors and Quantum Effects

    NARCIS (Netherlands)

    Karami, M.A.

    2011-01-01

    Quantum parasitic effects and miniaturization of Single Photon Avalanche Diodes in deep-submicron technologies have been studied in this thesis in detail. Tunneling noise and Random Telegraph Signal (RTS) noise have been the main two parasitic effects addressed comprehensively. While the fundamental

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

    Energy Technology Data Exchange (ETDEWEB)

    Goldman, N; Saykally, R J

    2003-10-03

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

  17. The Toms River Childhood Cancer Cluster: Coupled Groundwater and Water Distribution System Modeling

    Science.gov (United States)

    Sykes, J. F.; Normani, S. D.

    2003-12-01

    Toms River, New Jersey is the location of a statistically significant childhood cancer cluster. A 1995 cancer investigation indicated that relative to the state, the Toms River section of Dover Township had excess childhood cancer incidence for all malignant cancers combined, brain and central nervous system (CNS) cancers, and leukemia. Children under the age of five were found to have a seven-fold increase in brain and CNS cancer. The community's concern focused on the possibility that exposure to environmental contaminants may be related to the incidence of these childhood cancers. Two Superfund sites in Dover Township were implicated as having a possible impact on the local water supply. One of these, the Reich Farm site, is a source of contaminants to the aquifer that serves a major well field for Toms River. Contaminants in the aquifer include TCE, PCE and styrene-acrylonitrile (SAN) trimer. In 1997, the New Jersey Department of Health and Senior Services and the Agency for Toxic Substances and Disease Registry began an epidemiology study to evaluate the relationship between the environmental exposure pathways and the elevated childhood cancer incidence. Toxicity studies for the SAN trimer were also initiated. Groundwater modeling was undertaken to establish the historical relationship between the Reich Farm site and the municipal well field and to aid in the management and protection of the aquifer and well field to ensure both water quality and quantity. The modeling of the water distribution system for Toms River was also part of the study. Groundwater flow from the Reich Farm Superfund site to the municipal well field for Toms River was modeled for a thirty-year time period using MODFLOW. To account for the growth and development of the well field within the modeling domain, a transient model was constructed. The use of Geographic Information Systems (GIS) and databases to manage, maintain, and compile field observations for model input and calibration was

  18. [Environmental Effects of Algae Bloom Cluster: Impact on the Floating Plant Water Hyacinth Photosynthesis].

    Science.gov (United States)

    Bao, Xian-ming; Gu, Dong-xiang; Wu, Ting-ting; Shi, Zu-liang; Liu, Guo-feng; Han Shi-qun; Zhou, Shi-qun; Zhou, Qing

    2015-06-01

    It is an efficient and effective ecological restoration method by using the adaptability, large biomass of aquatic plants to purify the polluted water at present. However, there is a lack of systematic research on the impact on the physiological ecology of aquatic plants and its environmental effects of algae blooms cluster in summer. The aim of this paper is to reveal the mechanism of macrophytes demise in a shallow ecosystem by studying the influence on photosynthesis of water hyacinth caused by the cynaobacterial blooms gathered, and also to provide the theoretical basis for full effects of purification function of macrophytes to reduce the negative effects on the aquatic plants after algae blooms gathered during the higher temperature (not lower 25 degrees C) through simulating experiments. Results showed the dissolved oxygen quickly consumed in root zone of aquatic plants after algae blooms gathered and showed a lack of oxygen (DO water after the algae cell died and the NH4+ -N concentration was 102 times higher than that of the control group root zone. And the macrophytes photosynthesis reduced quickly and the plant body damaged with the intimidation of higher NH4+ -N concentration (average content was 45.6 mg x L(-1)) and hypoxia after algae cell decomposed. The average net photosynthesis rate, leaf transpiration rate were 0.6 times, 0.55 times of the control group, and they reduced to 3.96 micromol x (m2 x s)(-1), 1.38 mmol x (m2 x s)(-1), respectively. At the end of the experiment, they were 22.0 micromol x (m2 x s)(-1) and 7.61 mmol x (m2 x s)(-1) for the control group. Results also showed the algae bloom together had the irreversible damage to the aquatic plants. So in the practice of ecological restoration, it should avoid the harm to the plant after the algae bloom cells gathered and decomposed so as to play the purification function of the plant in the ecological rehabilitation project.

  19. Where Water is Oxidized to Dioxygen: Structure of the Photosynthetic Mn4Ca Cluster from X-ray Spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Yano, Junko; Yano, Junko; Yachandra, Vittal K.

    2007-10-24

    Light-driven oxidation of water to dioxygen in plants, algae and cyanobacteria iscatalyzed within photosystem II (PS II) by a Mn4Ca cluster. Although the cluster has been studied by many different methods, the structure and the mechanism have remained elusive. X-ray absorption and emission spectroscopy and EXAFS studies have been particularly useful in probing the electronic and geometric structure, and the mechanism of the water oxidation reaction. Recent progress, reviewed here, includes polarized X-ray absorption spectroscopy measurements of PS II single crystals. Analysis of those results has constrained the Mn4Ca cluster geometry to a setof three similar high-resolution structures. The structure of the cluster from the present study is unlike either the 3.0 or 3.5 Angstrom-resolution X-ray structures or other previously proposed models. The differences between the models derived from X-rayspectroscopy and crystallography are predominantly because of damage to the Mn4Ca cluster by X-rays under the conditions used for structure determination by X-ray crystallography. X-ray spectroscopy studies are also used for studying the changes in the structure of the Mn4Ca catalytic center as it cycles through the five intermediate states known as the Si-states (i=0-4). The electronic structure of the Mn4Ca cluster has been studied more recently using resonant inelastic X-ray scattering spectroscopy (RIXS), in addition to the earlier X-ray absorption and emission spectroscopy methods. These studies are revealing that the assignment of formaloxidation states is overly simplistic. A more accurate description should consider the charge density on the Mn atoms that includes the covalency of the bonds and delocalization of the charge over the cluster. The geometric and electronic structure of the Mn4Ca cluster in the S-states derived from X-ray spectroscopy are leading to a detailed understanding of the mechanism of the O-O bond formation during the photosynthetic water

  20. Extent of Fecal Contamination of Household Drinking Water in Nepal: Further Analysis of Nepal Multiple Indicator Cluster Survey 2014.

    Science.gov (United States)

    Kandel, Pragya; Kunwar, Ritu; Lamichhane, Prabhat; Karki, Surendra

    2017-02-08

    Water sources classified as "improved" may not necessarily provide safe drinking water for householders. We analyzed data from Nepal Multiple Indicator Cluster Survey 2014 to explore the extent of fecal contamination of household drinking water. Fecal contamination was detected in 81.2% (95% confidence interval [CI]: 77.9-84.2) household drinking water from improved sources and 89.6% (95% CI: 80.4-94.7) in water samples from unimproved sources. In adjusted analysis, there was no difference in odds of fecal contamination of household drinking water between improved and unimproved sources. We observed significantly lower odds of fecal contamination of drinking water in households in higher wealth quintiles, where soap and water were available for handwashing and in households employing water treatment. The extent of contamination of drinking water as observed in this study highlights the huge amount of effort required to ensure the provision of safely managed water in Nepal by 2030 as aimed in sustainable development goals. © The American Society of Tropical Medicine and Hygiene.

  1. Water-soluble phosphine-protected Au9 clusters: Electronic structures and nuclearity conversion via phase transfer

    Science.gov (United States)

    Yao, Hiroshi; Tsubota, Shuhei

    2017-08-01

    In this article, isolation, exploration of electronic structures, and nuclearity conversion of water-soluble triphenylphosphine monosulfonate (TPPS)-protected nonagold (Au9) clusters are outlined. The Au9 clusters are obtained by the reduction of solutions containing TPPS and HAuCl4 and subsequent electrophoretic fractionation. Mass spectrometry and elemental analysis reveal the formation of [Au9(TPPS)8]5- nonagold cluster. UV-vis absorption and magnetic circular dichroism (MCD) spectra of aqueous [Au9(TPPS)8]5- are quite similar to those of [Au9(PPh3)8]3+ in organic solvent, so the solution-phase structures are likely similar for both systems. Simultaneous deconvolution analysis of absorption and MCD spectra demonstrates the presence of some weak electronic transitions that are essentially unresolved in the UV-vis absorption. Quantum chemical calculations for a model compound [Au9(pH3)8]3+ show that the possible (solution-phase) skeletal structure of the nonagold cluster has D2h core symmetry rather than C4-symmetrical centered crown conformation, which is known as the crystal form of the Au9 compound. Moreover, we find a new nuclearity conversion route from Au9 to Au8; that is, phase transfer of aqueous [Au9(TPPS)8]5- into chloroform using tetraoctylammonium bromide yields [Au8(TPPS)8]6- clusters in the absence of excess phosphine.

  2. Enhancing ion yields in time-of-flight-secondary ion mass spectrometry: a comparative study of argon and water cluster primary beams.

    Science.gov (United States)

    Sheraz née Rabbani, Sadia; Razo, Irma Berrueta; Kohn, Taylor; Lockyer, Nicholas P; Vickerman, John C

    2015-02-17

    Following from our previous Letter on this topic, this Article reports a detailed study of time-of-flight-secondary ion mass spectrometry (TOF-SIMS) positive ion spectra generated from a set of model biocompounds (arginine, trehalose, DPPC, and angiotensin II) by water cluster primary ion beams in comparison to argon cluster beams over a range of cluster sizes and energies. Sputter yield studies using argon and water beams on arginine and Irganox 1010 have confirmed that the sputter yields using water cluster beams lie on the same universal sputtering curve derived by Seah for argon cluster beams. Thus, increased ion yield using water cluster beams must arise from increased ionization. The spectra and positive ion signals observed using cluster beams in the size range from 1,000 to 10,000 and the energy range 5-20 keV are reported. It is confirmed that water cluster beams enhance proton related ionization over against argon beams to a significant degree such that enhanced detection sensitivities from 1 μm(2) in the region of 100 to 1,000 times relative to static SIMS analysis with Ar2000 cluster beams appear to be accessible. These new studies show that there is an unexpected complexity in the ionization enhancement phenomenon. Whereas optimum ion yields under argon cluster bombardment occur in the region of E/n ≥ 10 eV (where E is the beam energy and n the number of argon atoms in the cluster) and fall rapidly when E/n beams, ion yields increase significantly in this E/n regime (where n is the number of water molecules in the cluster) and peak for 20 keV beams at a cluster size of 7,000 or E/n ∼3 eV. This important result is explored further using D2O cluster beams that confirm that in this low E/n regime protonation does originate to a large extent from the water molecules. The results, encouraging in themselves, suggest that for both argon and water cluster beams, higher energy beams, e.g., 40 and 80 keV, would enable larger cluster sizes to be exploited

  3. [Ecological Effects of Algae Blooms Cluster: The Impact on Chlorophyll and Photosynthesis of the Water Hyacinth].

    Science.gov (United States)

    Liu, Guo-feng; He, Jun; Yang, Yi-zhong; Han, Shi-qun

    2015-08-01

    The response of chlorophyll and photosynthesis of water hyacinth leaves in different concentrations of clustered algae cells was studied in the simulation experiment, and the aim was to reveal the mechanism of the death of aquatic plants during algae blooms occurred through studying the physiological changes of the macrophytes, so as to play the full function of the ecological restoration of the plants. And results showed the dissolved oxygen quickly consumed in root zone of aquatic plants after algae blooms gathered and showed the lack of oxygen (DO water after the algae cell died and concentration of DTN in treatment 1 and 2 were 44.49 mg x L(-1) and 111.32 mg x L(-1), and the content of DTP were 2.57 mg x L(-1) and 9.10 mg x L(-1), respectively. The NH4+ -N concentrations were as high as 32.99 mg x L(-1) and 51.22 mg x L(-1), and the root zone with the anoxia, strong reducing, higher nutrients environment had a serious stress effects to the aquatic plants. The macrophytes photosynthesis reduced quickly and the plant body damaged with the intimidation of higher NH4+ -N concentration (average content was 45.6 mg x L(-1)) and hypoxia after algae cell decomposed. The average net photosynthesis rate, leaf transpiration rate of the treatment 2 reduced to 3.95 micromol (M2 x S)(-1), 0.088 micromol x (m2 x s)(-1), and only were 0.18 times, 0.11 times of the control group, respectively, at the end of the experiment, the control group were 22 micromol x (m2 x s)(-1), 0.78 micromol x (M2 x s)(-1). Results indicated the algae bloom together had the irreversible damage to the aquatic plants. Also it was found large amounts of new roots and the old roots were dead in the treatment 1, but roots were all died in the treatment 2, and leaves were yellow and withered. Experiment results manifested that the serious environment caused by the algae blooms together was the main reason of the death of aquatic plants during the summer. So in the practice of ecological restoration, it

  4. A density-functional theory-based neural network potential for water clusters including van der Waals corrections.

    Science.gov (United States)

    Morawietz, Tobias; Behler, Jörg

    2013-08-15

    The fundamental importance of water for many chemical processes has motivated the development of countless efficient but approximate water potentials for large-scale molecular dynamics simulations, from simple empirical force fields to very sophisticated flexible water models. Accurate and generally applicable water potentials should fulfill a number of requirements. They should have a quality close to quantum chemical methods, they should explicitly depend on all degrees of freedom including all relevant many-body interactions, and they should be able to describe molecular dissociation and recombination. In this work, we present a high-dimensional neural network (NN) potential for water clusters based on density-functional theory (DFT) calculations, which is constructed using clusters containing up to 10 monomers and is in principle able to meet all these requirements. We investigate the reliability of specific parametrizations employing two frequently used generalized gradient approximation (GGA) exchange-correlation functionals, PBE and RPBE, as reference methods. We find that the binding energy errors of the NN potentials with respect to DFT are significantly lower than the typical uncertainties of DFT calculations arising from the choice of the exchange-correlation functional. Further, we examine the role of van der Waals interactions, which are not properly described by GGA functionals. Specifically, we incorporate the D3 scheme suggested by Grimme (J. Chem. Phys. 2010, 132, 154104) in our potentials and demonstrate that it can be applied to GGA-based NN potentials in the same way as to DFT calculations without modification. Our results show that the description of small water clusters provided by the RPBE functional is significantly improved if van der Waals interactions are included, while in case of the PBE functional, which is well-known to yield stronger binding than RPBE, van der Waals corrections lead to overestimated binding energies.

  5. Burnout data for flow of boiling water in vertical round ducts, annuli and rod clusters

    Energy Technology Data Exchange (ETDEWEB)

    Becker, Kurt M.; Hernborg, Gunnar; Bode, Manfred; Eriksson, O.

    1965-07-01

    The present report contains the tables of the burnout data obtained for flow in vertical channels at the Heat Engineering Laboratory of AB Atomenergi in Sweden. The data covers measurements in round ducts, annuli, 3-rod and 7-rod clusters.

  6. Development of eco-friendly submicron emulsions stabilized by a bio-derived gum.

    Science.gov (United States)

    Pérez-Mosqueda, Luis María; Ramírez, Pablo; Trujillo-Cayado, Luis Alfonso; Santos, Jenifer; Muñoz, José

    2014-11-01

    Many traditional organic solvents are being gradually replaced by ecofriendly alternatives. D-Limonene is a terpenic (bio)-solvent that fulfils the requirements to be considered a green solvent. D-Limonene sub-micron emulsions suffer from Ostwald ripening destabilization. In this study, we examined the influence of the addition of a natural gum (rosin gum) to D-limonene in order to prevent Ostwald ripening. This contribution deals with the study of emulsions formulated with a mixture of D-limonene and rosin gum as dispersed phase and Pluronic PE9400 as emulsifier. The procedure followed for the development of these formulations was based on the application of product design principles. This led to the optimum ratio rosin gum/D-limonene and subsequently to the optimum surfactant concentration. The combination of different techniques (rheology, laser diffraction and multiple light scattering) was demonstrated to be a powerful tool to assist in the prediction of the emulsions destabilization process. Not only did the addition of rosin gum highly increase the stability of these emulsions by inhibiting the Ostwald ripening, but it also reduced the emulsions droplet size. Thus, we found that stable sub-micron D-limonene-in-water emulsions have been obtained in the range 3-6 wt% Pluronic PE-9400 by means of a single-step rotor/stator homogenizing process. Copyright © 2014 Elsevier B.V. All rights reserved.

  7. Stomatal clustering in Begonia associates with the kinetics of leaf gaseous exchange and influences water use efficiency.

    Science.gov (United States)

    Papanatsiou, Maria; Amtmann, Anna; Blatt, Michael R

    2017-04-01

    Stomata are microscopic pores formed by specialized cells in the leaf epidermis and permit gaseous exchange between the interior of the leaf and the atmosphere. Stomata in most plants are separated by at least one epidermal pavement cell and, individually, overlay a single substomatal cavity within the leaf. This spacing is thought to enhance stomatal function. Yet, there are several genera naturally exhibiting stomata in clusters and therefore deviating from the one-cell spacing rule with multiple stomata overlaying a single substomatal cavity. We made use of two Begonia species to investigate whether clustering of stomata alters guard cell dynamics and gas exchange under different light and dark treatments. Begonia plebeja, which forms stomatal clusters, exhibited enhanced kinetics of stomatal conductance and CO2 assimilation upon light stimuli that in turn were translated into greater water use efficiency. Our findings emphasize the importance of spacing in stomatal clusters for gaseous exchange and plant performance under environmentally limited conditions. © The Author 2017. Published by Oxford University Press on behalf of the Society for Experimental Biology.

  8. Changes of propagation light in optical fiber submicron wires

    Science.gov (United States)

    Stasiewicz, K. A.; Łukowski, A.; Jaroszewicz, L. R.

    2013-05-01

    At the moment technology allows to miniaturize measurement system to several micrometers. Application of an optical fiber taper in such system needs to manufacture a new one with diameters below single micrometers which is very difficult and expensive. Another way to obtain this level of diameters is the process of tapering from the existing fibers. In the paper, experimental results of propagation light from a supercontinnum sources of the wavelength generates the wavelength of 350-2000 nm, in different optical fiber submicron wires made from tapers manufactured from single mode fibers are presented. Biconical optical fibers' tapers were manufactured in low pressure gas burner technique. There are presented spectral characteristics of a propagated beam. For the test, there was manufactured an optical fiber submicron wires with a different length of waist region with a diameter near one micrometer. We put to the test a taper made from a standard telecommunication fiber SMF-28 with a cutoff wavelength equal to 1260.

  9. Submicron bioactive glass tubes for bone tissue engineering.

    Science.gov (United States)

    Xie, Jingwei; Blough, Eric R; Wang, Chi-Hwa

    2012-02-01

    Herein we describe a method to fabricate submicron bioactive glass tubes using sol-gel and coaxial electrospinning techniques for applications in bone tissue engineering. Heavy mineral oil and gel solution were delivered by two independent syringe pumps during the coaxial electrospinning process. Subsequently, submicron bioactive glass tubes were obtained by removal of poly(vinyl pyrrolidone) and heavy mineral oil via calcination at 600 °C for 5 h. Tubular structure was confirmed by scanning electron microscopy and transmission electron microscopy imaging. We examined the bioactivity of submicron bioactive glass tubes and fibers and evaluated their biocompatibility, using electrospun poly(ε-caprolactone) fibers--a bioinactive material--for comparison. The bioactivity of the glass tubes was examined in a simulated body fluid and they demonstrated the formation of hydroxyapatite-like minerals on both the outer and inner surfaces. In contrast, mineralization only occurred on their surface for bioactive glass solid fibers. Energy-dispersive X-ray data suggested that the bioactive glass tubes had a faster induction of mineral formation than the solid fibers. We demonstrate that the proliferation rate of mouse preosteoblastic MC3T3-E1 cells on bioactive glass tubes was comparable to that on solid fibers. We also show that bioactive glass tubes can be loaded with a model protein drug, bovine serum albumin, and that these structures exhibit delayed release properties. The bioactivity of released lysozyme can be as high as 90.9%. Taken together, these data suggest that submicron bioactive glass tubes could hold great potential for use in bone tissue engineering as well as topical drug or gene delivery. Copyright © 2011 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

  10. Energy Efficient Signaling in Deep-submicron Technology

    Directory of Open Access Journals (Sweden)

    Imed Ben Dhaou

    2002-01-01

    Full Text Available In deep-submicron technology, global interconnect capacitances have started reaching several orders of magnitude greater than the intrinsic capacitances of the CMOS gates. The dynamic power consumption of a CMOS gate driving a global wire is the sum of the power dissipated due to (discharging (i the intrinsic capacitance of the gate, and (ii the wire capacitance. The latter is referred to as on-chip signaling power consumption.

  11. Submicron plasticity: yield stress, dislocation avalanches, and velocity distribution

    OpenAIRE

    Ispánovity, Péter Dusán; Groma, István; Györgyi, Géza; Csikor, Ferenc F.; Weygand, Daniel

    2010-01-01

    The existence of a well defined yield stress, where a macroscopic piece of crystal begins to plastically flow, has been one of the basic observations of materials science. In contrast to macroscopic samples, in micro- and nanocrystals the strain accumulates in distinct, unpredictable bursts, which makes controlled plastic forming rather difficult. Here we study by simulation, in two and three dimensions, plastic deformation of submicron objects under increasing stress. We show that, while the...

  12. Submicron Resolution Spectral-Domain Optical Coherence Tomography

    KAUST Repository

    Alarousu, Erkki

    2013-11-14

    Apparatuses and systems for submicron resolution spectral-domain optical coherence tomography (OCT) are disclosed. The system may use white light sources having wavelengths within 400-1000 nanometers, and achieve resolution below 1 .mu.m. The apparatus is aggregated into a unitary piece, and a user can connect the apparatus to a user provided controller and/or light source. The light source may be a supercontinuum source.

  13. Interaction of dodecaborate cluster compounds on hydrophilic column materials in water.

    Science.gov (United States)

    Fan, Ping; Neumann, Jennifer; Stolte, Stefan; Arning, Jürgen; Ferreira, Denise; Edwards, Katarina; Gabel, Detlef

    2012-09-21

    The interaction of a series of dodecaborate cluster compounds B(12)X(12)(2-) and B(12)X(11)Y(2-) (X=H, Cl, Br, I and Y=SH, OH, NR(3)) with hydrophilic column materials (Superdex 200, Sepharose 4B, Sephadex G-50, Sephadex G-100, alumina, silica gel and anion exchange material) was studied. Almost all the dodecaborate cluster compounds were retained strongly on Superdex 200. The halogenated cluster compounds interacted with Sepharose 4B, Sephadex G-50, Sephadex G-100 and alumina; on alumina, also the non-halogenated clusters were retained. Silica gel showed the least interaction with all compounds. The thermodynamic parameters were investigated for a selection of compounds on Superdex 200 and Sephadex G-100. Values for ΔH° were found to be negative on both gels. As the change in entropy ΔS° was also negative, it compensated ΔH° to a large extent. The clusters interacted also strongly with anion exchange material in ion chromatography; the interaction decreased with increasing acetonitrile concentration, implying a large contribution from solvent effects. Copyright © 2012 Elsevier B.V. All rights reserved.

  14. Quantum cluster equilibrium model of N-methylformamide-water binary mixtures.

    Science.gov (United States)

    von Domaros, Michael; Jähnigen, Sascha; Friedrich, Joachim; Kirchner, Barbara

    2016-02-14

    The established quantum cluster equilibrium (QCE) approach is refined and applied to N-methylformamide (NMF) and its aqueous solution. The QCE method is split into two iterative cycles: one which converges to the liquid phase solution of the QCE equations and another which yields the gas phase. By comparing Gibbs energies, the thermodynamically stable phase at a given temperature and pressure is then chosen. The new methodology avoids metastable solutions and allows a different treatment of the mean-field interactions within the gas and liquid phases. These changes are of crucial importance for the treatment of binary mixtures. For the first time in a QCE study, the cis-trans-isomerism of a species (NMF) is explicitly considered. Cluster geometries and frequencies are calculated using density functional theory (DFT) and complementary coupled cluster single point energies are used to benchmark the DFT results. Independent of the selected quantum-chemical method, a large set of clusters is required for an accurate thermodynamic description of the binary mixture. The liquid phase of neat NMF is found to be dominated by the cyclic trans-NMF pentamer, which can be interpreted as a linear trimer that is stabilized by explicit solvation of two further NMF molecules. This cluster reflects the known hydrogen bond network preferences of neat NMF.

  15. Quantum cluster equilibrium model of N-methylformamide–water binary mixtures

    Energy Technology Data Exchange (ETDEWEB)

    Domaros, Michael von; Kirchner, Barbara, E-mail: kirchner@thch.uni-bonn.de [Mulliken Center for Theoretical Chemistry, Universität Bonn, Beringstr. 4, D-53115 Bonn (Germany); Jähnigen, Sascha [Martin-Luther-Universität Halle-Wittenberg, von-Danckelmann-Platz 4, D-06120 Halle (Germany); Friedrich, Joachim [Technische Universität Chemnitz, Straße der Nationen 62, D-09111 Chemnitz (Germany)

    2016-02-14

    The established quantum cluster equilibrium (QCE) approach is refined and applied to N-methylformamide (NMF) and its aqueous solution. The QCE method is split into two iterative cycles: one which converges to the liquid phase solution of the QCE equations and another which yields the gas phase. By comparing Gibbs energies, the thermodynamically stable phase at a given temperature and pressure is then chosen. The new methodology avoids metastable solutions and allows a different treatment of the mean-field interactions within the gas and liquid phases. These changes are of crucial importance for the treatment of binary mixtures. For the first time in a QCE study, the cis-trans-isomerism of a species (NMF) is explicitly considered. Cluster geometries and frequencies are calculated using density functional theory (DFT) and complementary coupled cluster single point energies are used to benchmark the DFT results. Independent of the selected quantum-chemical method, a large set of clusters is required for an accurate thermodynamic description of the binary mixture. The liquid phase of neat NMF is found to be dominated by the cyclic trans-NMF pentamer, which can be interpreted as a linear trimer that is stabilized by explicit solvation of two further NMF molecules. This cluster reflects the known hydrogen bond network preferences of neat NMF.

  16. Regenerable Subnanometer Pd Clusters on Zirconia for Highly Selective Hydrogenation of Biomass-Derived Succinic Acid in Water

    Directory of Open Access Journals (Sweden)

    Chi Zhang

    2016-07-01

    Full Text Available The size of metal particles is an important factor to determine the performance of the supported metal catalysts. In this work, we report subnanometer Pd clusters supported on zirconia by the microwave-assisted hydrothermal method. The presence of subnanometer Pd clusters on the zirconia surface was confirmed by two-dimensional Gaussian-function fits of the aberration-corrected high-angle annual dark-field images. These subnanometer Pd catalysts exhibit high catalytic performance for the hydrogenation of biomass-derived succinic acid to γ-butyrolactone in water and avoid the formation of overhydrogenated products, such as 1,4-butanediol and tetrahydrofuran. The catalyst with an ultra-low Pd loading of 0.2 wt. % demonstrated high selectivity (95% for γ-butyrolactone using water as a solvent at 473 K and 10 MPa. Moreover, it can be reused at least six times without the loss of catalytic activity, illustrating high performance of the small Pd clusters.

  17. Scanning SQUID susceptometers with sub-micron spatial resolution

    Energy Technology Data Exchange (ETDEWEB)

    Kirtley, John R., E-mail: jkirtley@stanford.edu; Rosenberg, Aaron J.; Palmstrom, Johanna C.; Holland, Connor M.; Moler, Kathryn A. [Department of Applied Physics, Stanford University, Stanford, California 94305-4045 (United States); Paulius, Lisa [Department of Physics, Western Michigan University, Kalamazoo, Michigan 49008-5252 (United States); Spanton, Eric M. [Department of Physics, Stanford University, Stanford, California 94305-4045 (United States); Schiessl, Daniel [Attocube Systems AG, Königinstraße 11A, 80539 Munich (Germany); Jermain, Colin L.; Gibbons, Jonathan [Department of Physics, Cornell University, Cornell, Ithaca, New York 14853 (United States); Fung, Y.-K.K.; Gibson, Gerald W. [IBM Research Division, T. J. Watson Research Center, Yorktown Heights, New York 10598 (United States); Huber, Martin E. [Department of Physics, University of Colorado Denver, Denver, Colorado 80217-3364 (United States); Ralph, Daniel C. [Department of Physics, Cornell University, Cornell, Ithaca, New York 14853 (United States); Kavli Institute at Cornell, Ithaca, New York 14853 (United States); Ketchen, Mark B. [OcteVue, Hadley, Massachusetts 01035 (United States)

    2016-09-15

    Superconducting QUantum Interference Device (SQUID) microscopy has excellent magnetic field sensitivity, but suffers from modest spatial resolution when compared with other scanning probes. This spatial resolution is determined by both the size of the field sensitive area and the spacing between this area and the sample surface. In this paper we describe scanning SQUID susceptometers that achieve sub-micron spatial resolution while retaining a white noise floor flux sensitivity of ≈2μΦ{sub 0}/Hz{sup 1/2}. This high spatial resolution is accomplished by deep sub-micron feature sizes, well shielded pickup loops fabricated using a planarized process, and a deep etch step that minimizes the spacing between the sample surface and the SQUID pickup loop. We describe the design, modeling, fabrication, and testing of these sensors. Although sub-micron spatial resolution has been achieved previously in scanning SQUID sensors, our sensors not only achieve high spatial resolution but also have integrated modulation coils for flux feedback, integrated field coils for susceptibility measurements, and batch processing. They are therefore a generally applicable tool for imaging sample magnetization, currents, and susceptibilities with higher spatial resolution than previous susceptometers.

  18. 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.

  19. Potassium application to table grape clusters after veraison increases soluble solids by enhancing berry water loss

    Science.gov (United States)

    Potassium salt solutions were applied twice to clusters of several table grapes cultivars, after the onset of veraison and three weeks later. Potassium bicarbonate, potassium sorbate, and glycine-complexed potassium, a commercial fertilizer product, increased soluble solids content consistently, whi...

  20. Chiral separability of hydrophobic boron cluster anions with native cyclodextrins in water-methanol background electrolytes

    Czech Academy of Sciences Publication Activity Database

    Horáková, Hana; Vespalec, Radim

    2007-01-01

    Roč. 28, č. 20 (2007), s. 3639-3649 ISSN 0173-0835 R&D Projects: GA AV ČR IAA400310613 Institutional research plan: CEZ:AV0Z40310501 Keywords : boron cluster compound * capillary electrophoresis * chiral separation Subject RIV: CB - Analytical Chemistry, Separation Impact factor: 3.609, year: 2007

  1. Study of structure and spectroscopy of water-hydroxide ion clusters ...

    Indian Academy of Sciences (India)

    In this paper, we explore the use of stochastic optimizer, namely simulated annealing (SA) followed by density function theory (DFT)-based strategy for evaluating the structure and infrared spectroscopy of (H2O) OH− clusters where = 1-6. We have shown that the use of SA can generate both global and local structures of ...

  2. Highly Water-Stable Novel Lanthanide Wheel Cluster Organic Frameworks Featuring Coexistence of Hydrophilic Cagelike Chambers and Hydrophobic Nanosized Channels.

    Science.gov (United States)

    Zhou, Yuan-Yuan; Shi, Yang; Geng, Bing; Bo, Qi-Bing

    2017-02-15

    In attempts to investigate the potential luminescent sensing materials for sensitive detection of environmental pollutants, a new family of lanthanide wheel cluster organic frameworks (Ln-WCOFs) UJN-Ln4 has been constructed by employing one of the cycloalkane dicarboxylic acid derivatives. Adopting different conformations, the ligand links Ln 4 second building units (SBUs) and Ln 24 tertiary building units (TBUs) to form a unique wheel cluster layer-pillared 3D framework featuring the coexistence of hydrophobic nanosized channels and trigonal antiprism arrays with hydrophilic cagelike chambers. Apart from charming structures, isostructural UJN-Ln4 displays interesting porous, water-stable features. Systematic luminescence studies demonstrate that solvent water molecules can enhance the emission intensity of solid-state UJN-Eu4. Acting as a recyclable luminescent probe, water-stable luminescent UJN-Eu4 exhibits superior "turn-off" detection for Fe 3+ and Cu 2+ ions in aqueous solutions. Due to the nanosized hydrophobic channels, UJN-Eu4 also shows highly sensitive sensing of sodium dodecyl benzenesulfonate (SDBS) via luminescence "turn-on" respondence, representing the first example of quantitatively detecting SDBS in aqueous solutions by employing luminescent lanthanide frameworks as fluorescent sensors. The results also open up the exploration of novel luminescent Ln-WCOFs exhibiting unique applications in sensitive detecting of harmful pollutants in aquatic environments.

  3. Sulfonato-encapsulated bismuth(III) oxido-clusters from Bi2O3 in water under mild conditions.

    Science.gov (United States)

    Andrews, Philip C; Busse, Madleen; Junk, Peter C; Forsyth, Craig M; Peiris, Roshani

    2012-08-07

    Treatment of Bi(2)O(3) with the acids; S-(+)-10-camphorsulfonic, 2,4,6-mesitylenesulfonic and sulfamic, under sonication at room temperature in water for 2-4 h, results in the formation and subsequent crystallisation of polynuclear bismuth oxido-clusters; [Bi(18)O(12)(OH)(12)(O(3)S-Cam)(18)(H(2)O)(2)], [Bi(38)O(45)(O(3)S-Mes)(24)(H(2)O)(14)] and [Bi(6)O(4)(OH)(4)(O(3)SNH(2))(6)].

  4. Formation of stable submicron peptide or protein particles by thin film freezing

    Energy Technology Data Exchange (ETDEWEB)

    Johnston, Keith P.; Engstrom, Joshua; Williams, III, Robert O.

    2017-04-18

    The present invention includes compositions and methods for preparing micron-sized or submicron-sized particles by dissolving a water soluble effective ingredient in one or more solvents; spraying or dripping droplets solvent such that the effective ingredient is exposed to a vapor-liquid interface of less than 50, 100, 150, 200, 250, 200, 400 or 500 cm.sup.-1 area/volume to, e.g., increase protein stability; and contacting the droplet with a freezing surface that has a temperature differential of at least 30.degree. C. between the droplet and the surface, wherein the surface freezes the droplet into a thin film with a thickness of less than 500 micrometers and a surface area to volume between 25 to 500 cm.sup.-1.

  5. Factor analysis and cluster analysis applied to assess the water quality of middle and lower Han River in Central China

    Science.gov (United States)

    Kuo, Yi-Ming; Liu, Wen-Wen

    2015-04-01

    The Han River basin is one of the most important industrial and grain production bases in the central China. A lot of factories and towns have been established along the river where large farmlands are located nearby. In the last few decades the water quality of the Han River, specifically in middle and lower reaches, has gradually declined. The agricultural nonpoint pollution and municipal and industrial point pollution significantly degrade the water quality of the Han River. Factor analysis can be applied to reduce the dimensionality of a data set consisting of a large number of inter-related variables. Cluster analysis can classify the samples according to their similar characters. In this study, factor analysis is used to identify major pollution indicators, and cluster analysis is employed to classify the samples based on the sample locations and hydrochemical variables. Water samples were collected from 12 sample sites collected from Xiangyang City (middle Han River) to Wuhan City (lower Han River). Correlations among 25 hydrochemical variables are statistically examined. The important pollutants are determined by factor analysis. A three-factor model is determined and explains over 85% of the total river water quality variation. Factor 1, including SS, Chl-a, TN and TP, can be considered as the nonpoint source pollution. Factor 2, including Cl-, Br-, SO42-, Ca2+, Mg2+, K+, Fe2+ and PO43-, can be treated as the industrial pollutant pollution. Factor 3, including F- and NO3-, reflects the influence of the groundwater or self-purification capability of the river water. The various land uses along the Han River correlate well with the pollution types. In addition, the result showed that the water quality of Han River deteriorated gradually from middle to lower Han River. Some tributaries have been seriously polluted and significantly influence the mainstream water quality of the Han River. Finally, the result showed that the nonpoint pollution and the point

  6. Interaction between submicron COD crystals and renal epithelial cells.

    Science.gov (United States)

    Peng, Hua; Ouyang, Jian-Ming; Yao, Xiu-Qiong; Yang, Ru-E

    2012-01-01

    This study aims to investigate the adhesion characteristics between submicron calcium oxalate dihydrate (COD) with a size of 150 ± 50 nm and African green monkey kidney epithelial cells (Vero cells) before and after damage, and to discuss the mechanism of kidney stone formation. Vero cells were oxidatively injured by hydrogen peroxide to establish a model of injured cells. Scanning electron microscopy was used to observe Vero-COD adhesion. Inductively coupled plasma emission spectrometry was used to quantitatively measure the amount of adhered COD microcrystals. Nanoparticle size analyzer and laser scanning confocal microscopy were performed to measure the change in the zeta potential on the Vero cell surface and the change in osteopontin expression during the adhesion process, respectively. The level of cell injury was evaluated by measuring the changes in malonaldehyde content, and cell viability during the adhesion process. The adhesion capacity of Vero cells in the injury group to COD microcrystals was obviously stronger than that of Vero cells in the control group. After adhesion to COD, cell viability dropped, both malonaldehyde content and cell surface zeta potential increased, and the fluorescence intensity of osteopontin decreased because the osteopontin molecules were successfully covered by COD. Submicron COD further damaged the cells during the adhesion process, especially for Vero cells in the control group, leading to an elevated amount of attached microcrystals. Submicron COD can further damage injured Vero cells during the adhesion process. The amount of attached microcrystals is proportional to the degree of cell damage. The increased amount of microcrystals that adhered to the injured epithelial cells plays an important role in the formation of early-stage kidney stones.

  7. Generalized Switch Functions in the Multilevel Many-Body Expansion Method and Its Application to Water Clusters.

    Science.gov (United States)

    Chen, Guo Dong; Weng, Jingwei; Song, Guoliang; Li, Zhen Hua

    2017-05-09

    The many-body expansion (MBE) method is the basis of many fragment-based methods and is widely applied to the computation of large molecular systems. To reach linear-scaling computation, a cutoff must be used to discard those subsystems with long interfragment distances. However, this leads to a discontinuous potential energy surface (PES) that would cause various problems in geometry optimizations and molecular dynamics simulations. To solve this problem, we present a generalized-switch-function (GSF) approach to smooth the PES computed by the MBE method with the use of a cutoff distance. The GSFs are naturally normalized and are permutation invariant. This approach can be applied to adaptively computing any order of many-body correction energies with multilevel computational methods and is a dynamic subsystem approach. We have applied the two versions of our method, GSF-MBE(m)/L1 and GSF-MBE(m)/(L1:L2:L3), to water clusters. Thorough tests show that our method can indeed give smooth potential-energy surface and is linear scaling but without losing much accuracy for very large water clusters with appropriately chosen cutoff distances.

  8. CAWR: Two institutions join forces in a cluster by addressing the grand challenges of water research

    Science.gov (United States)

    Jaeckel, Greta; Braeckevelt, Mareike

    2017-04-01

    The Center for Advanced Water Research (CAWR) brings together the water competences of two German research institutions: Helmholtz Centre for Environmental Research - UFZ and the Technische Universität Dresden (TUD). Highly qualified scientists are jointly tackling some of the key challenges in the water sector in an outstanding breadth of research topics and at the same time with a profound disciplinary expertise. Our mission is: "Save water for humans and environment", because water in a good quality and adequate quantity is a fundamental basis of life for humankind and the environment. In many global challenges, such as food or energy security, human health and ecosystems, flood defence and droughts or the provision of drinking water and sanitation systems, water is becoming a very critical element for a sustainable society in Germany, in Europe and worldwide. The CAWR focusses its work on the fields of research, education & training as well as transfer. The CAWR was established in 2013. Over 3 years the activities within the three pillars and the six thematic priority research fields ( 1) Understanding processes: water cycle and water quality, 2): Water quantity and scarcity in the regional context, 3): Urban Water Systems, 4): Methods of data collection and information processing, 5): Societal and climate change, 6): Water governance) were presented within: • the scientific community (newsletters, publication highlights, workshops with different new formats, conferences) • to national and international stakeholders from policy, industry and society (workshops, opinion papers) • public media (TV, radio stations, Newspapers, brochures, videoclips via youtube…) This PICO presentation by Greta Jäckel (scientific management of CAWR) should show which tools for the presentation of research results are useful and which influence they have on different target groups. A bunch of examples for effective and also less successful instruments to present important

  9. Highly sensitive measurement of submicron waveguides based on Brillouin scattering

    Science.gov (United States)

    Godet, Adrien; Ndao, Abdoulaye; Sylvestre, Thibaut; Beugnot, Jean-Charles; Phan Huy, Kien

    2017-02-01

    Fabrication and characterization of submicron optical waveguides is one of the major challenges in modern photonics, as they find many applications from optical sensors to plasmonic devices. Here we report on a novel technique that allows for a complete and precise characterization of silica optical nanofibers. Our method relies on the Brillouin backscattering spectrum analysis that directly depends on the waveguide geometry. Our method was applied to several fiber tapers with diameter ranging from 500 nm to 3 μm. Results were compared to scanning electron microscopy (SEM) images and numerical simulations with very good agreement and similar sensitivity.

  10. Submicron particle monitoring of paving and related road construction operations.

    Science.gov (United States)

    Freund, Alice; Zuckerman, Norman; Baum, Lisa; Milek, Debra

    2012-01-01

    This study identified activities and sources that contribute to ultrafine and other submicron particle exposure that could trigger respiratory symptoms in highway repair workers. Submicron particle monitoring was conducted for paving, milling, and pothole repair operations in a major metropolitan area where several highway repair workers were identified as symptomatic for respiratory illness following exposures at the 2001 World Trade Center disaster site. Exposure assessments were conducted for eight trades involved in road construction using a TSI P-Trak portable condensation particle counter. Direct readings near the workers' breathing zones and observations of activities and potential sources were logged on 7 days on 27 workers using four different models of pavers and two types of millers. Average worker exposure levels ranged from 2 to 3 times background during paving and from 1 to 4 times background during milling. During asphalt paving, average personal exposures to submicron particulates were 25,000-60,000, 28,000-70,000, and 23,000-37,000 particles/ cm(3) for paver operators, screed operators, and rakers, respectively. Average personal exposures during milling were 19,000-111,000, 28,000-81,000, and 19,000 particles/cm(3) for the large miller operators, miller screed operators, and raker, respectively. Personal peak exposures were measured up to 467,000 and 455,000 particles/cm(3) in paving and milling, respectively. Several sources of submicron particles were identified. These included the diesel and electric fired screed heaters; engine exhaust from diesel powered construction vehicles passing by or idling; raking, dumping, and paving of asphalt; exhaust from the hotbox heater; pavement dust or fumes from milling operations, especially when the large miller started and stopped; and secondhand cigarette smoke. To reduce the potential for health effects in workers, over 40 recommendations were made to control exposures, including improved maintenance of

  11. Novel Translucent and Strong Submicron Alumina Ceramics for Dental Restorations.

    Science.gov (United States)

    Zhao, M; Sun, Y; Zhang, J; Zhang, Y

    2017-10-01

    An ideal ceramic restorative material should possess excellent aesthetic and mechanical properties. We hypothesize that the high translucency and strength of polycrystalline ceramics can be achieved through microstructural tailoring. The aim of this study is to demonstrate the superior optical and mechanical properties of a new class of submicron grain-sized alumina ceramics relative to the current state-of-the-art dental ceramic materials. The translucency, the in-line transmission ( TIT) in particular, of these submicron alumina ceramics has been examined with the Rayleigh-Gans-Debye light-scattering model. The theoretical predictions related very well with the measured TIT values. The translucency parameter ( TP) and contrast ratio ( CR) of the newly developed aluminas were measured with a reflectance spectrophotometer on a black-and-white background. For comparison, the TIT, TP, and CR values for a variety of dental ceramics, mostly measured in-house but also cited from the literature, were included. The flexural strength of the aluminas was determined with the 4-point bending test. Our findings have shown that for polycrystalline alumina ceramics, an average grain size <1 µm coupled with a porosity level <0.7% could yield translucency values ( TIT, TP, CR) similar to those of the commercial high-translucency porcelains. These values are far superior to the high-translucency lithium disilicate glass-ceramic and zirconias, including the most translucent cubic-containing zirconias. The strength of these submicron grain-sized aluminas was significantly higher than that of the cubic-containing zirconia (e.g., Zpex Smile) and lithia-based glass-ceramics (e.g., IPS e.max CAD HT). A coarse-grained alumina could also reach a translucency level comparable to that of dental porcelain. However, the relatively low strength of this material has limited its clinical indications to structurally less demanding applications, such as orthodontic brackets. With a combined high

  12. Bond Activation and Hydrogen Evolution from Water through Reactions with M3S4 (M = Mo, W) and W3S3 Anionic Clusters.

    Science.gov (United States)

    Kumar, Corrine A; Saha, Arjun; Raghavachari, Krishnan

    2017-03-02

    Transition metal sulfides (TMS) are being investigated with increased frequency because of their ability to efficiently catalyze the hydrogen evolution reaction. We have studied the trimetallic TMS cluster ions, Mo3S4-, W3S4-, and W3S3-, and probed their efficiency for bond activation and hydrogen evolution from water. These clusters have geometries that are related to the edge sites on bulk MoS2 surfaces that are known to play a role in hydrogen evolution. Using density functional theory, the electronic structures of these clusters and their chemical reactivity with water have been investigated. The reaction mechanism involves the initial formation of hydroxyl and thiol groups, hydrogen migration to form an intermediate with a metal hydride bond, and finally, combination of a hydride and a proton to eliminate H2. Using this mechanism, free energy profiles of the reactions of the three metal clusters with water have been constructed. Unlike previous reactivity studies of other related cluster systems, there is no overall energy barrier in the reactions involving the M3S4 systems. The energy required for the rate-determining step of the reaction (the initial addition of the cluster by water) is lower than the separated reactants (-0.8 kcal/mol for Mo and -5.1 kcal/mol for W). They confirm the M3S4- cluster's ability to efficiently activate the chemical bonds in water to release H2. Though the W3S3- cluster is not as efficient at bond activation, it provides insights into the factors that contribute to the success of the M3S4 anionic systems in hydrogen evolution.

  13. 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.

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

    Energy Technology Data Exchange (ETDEWEB)

    Stinson, Jake L., E-mail: j.stinson@ucl.ac.uk; Ford, Ian J. [Department of Physics and Astronomy and London Centre for Nanotechnology, University College London, Gower Street, London WC1E 6BT (United Kingdom); Kathmann, Shawn M. [Physical Sciences Division, Pacific Northwest National Laboratory, Richland, Washington 99352 (United States)

    2014-01-14

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

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

    Science.gov (United States)

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

    2014-01-14

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

  16. Clustering and Support Vector Regression for Water Demand Forecasting and Anomaly Detection

    Directory of Open Access Journals (Sweden)

    Antonio Candelieri

    2017-03-01

    Full Text Available This paper presents a completely data-driven and machine-learning-based approach, in two stages, to first characterize and then forecast hourly water demand in the short term with applications of two different data sources: urban water demand (SCADA data and individual customer water consumption (AMR data. In the first case, reliable forecasting can be used to optimize operations, particularly the pumping schedule, in order to reduce energy-related costs, while in the second case, the comparison between forecast and actual values may support the online detection of anomalies, such as smart meter faults, fraud or possible cyber-physical attacks. Results are presented for a real case: the water distribution network in Milan.

  17. A statistical analysis of North East Atlantic (submicron aerosol size distributions

    Directory of Open Access Journals (Sweden)

    M. Dall'Osto

    2011-12-01

    Full Text Available The Global Atmospheric Watch research station at Mace Head (Ireland offers the possibility to sample some of the cleanest air masses being imported into Europe as well as some of the most polluted being exported out of Europe. We present a statistical cluster analysis of the physical characteristics of aerosol size distributions in air ranging from the cleanest to the most polluted for the year 2008. Data coverage achieved was 75% throughout the year. By applying the Hartigan-Wong k-Means method, 12 clusters were identified as systematically occurring. These 12 clusters could be further combined into 4 categories with similar characteristics, namely: coastal nucleation category (occurring 21.3 % of the time, open ocean nucleation category (occurring 32.6% of the time, background clean marine category (occurring 26.1% of the time and anthropogenic category (occurring 20% of the time aerosol size distributions. The coastal nucleation category is characterised by a clear and dominant nucleation mode at sizes less than 10 nm while the open ocean nucleation category is characterised by a dominant Aitken mode between 15 nm and 50 nm. The background clean marine aerosol exhibited a clear bimodality in the sub-micron size distribution, with although it should be noted that either the Aitken mode or the accumulation mode may dominate the number concentration. However, peculiar background clean marine size distributions with coarser accumulation modes are also observed during winter months. By contrast, the continentally-influenced size distributions are generally more monomodal (accumulation, albeit with traces of bimodality. The open ocean category occurs more often during May, June and July, corresponding with the North East (NE Atlantic high biological period. Combined with the relatively high percentage frequency of occurrence (32.6%, this suggests that the marine biota is an important source of new nano aerosol particles in NE Atlantic Air.

  18. Submicron magnetic core conducting polypyrrole polymer shell: Preparation and characterization.

    Science.gov (United States)

    Tenório-Neto, Ernandes Taveira; Baraket, Abdoullatif; Kabbaj, Dounia; Zine, Nadia; Errachid, Abdelhamid; Fessi, Hatem; Kunita, Marcos Hiroiuqui; Elaissari, Abdelhamid

    2016-04-01

    Magnetic particles are of great interest in various biomedical applications, such as, sample preparation, in vitro biomedical diagnosis, and both in vivo diagnosis and therapy. For in vitro applications and especially in labs-on-a-chip, microfluidics, microsystems, or biosensors, the needed magnetic dispersion should answer various criteria, for instance, submicron size in order to avoid a rapid sedimentation rate, fast separations under an applied magnetic field, and appreciable colloidal stability (stable dispersion under shearing process). Then, the aim of this work was to prepare highly magnetic particles with a magnetic core and conducting polymer shell particles in order to be used not only as a carrier, but also for the in vitro detection step. The prepared magnetic seed dispersions were functionalized using pyrrole and pyrrole-2-carboxylic acid. The obtained core-shell particles were characterized in terms of particle size, size distribution, magnetization properties, FTIR analysis, surface morphology, chemical composition, and finally, the conducting property of those particles were evaluated by cyclic voltammetry. The obtained functional submicron highly magnetic particles are found to be conducting material bearing function carboxylic group on the surface. These promising conducting magnetic particles can be used for both transport and lab-on-a-chip detection. Copyright © 2015. Published by Elsevier B.V.

  19. In situ etching-induced self-assembly of metal cluster decorated one-dimensional semiconductors for solar-powered water splitting: unraveling cooperative synergy by photoelectrochemical investigations.

    Science.gov (United States)

    Xiao, Fang-Xing; Liu, Bin

    2017-11-09

    Although recent years have witnessed considerable progress in the synthesis of metal clusters, there is still a paucity of reports on photoelectrochemical (PEC) properties of metal cluster/semiconductor systems for solar energy conversion. In this work, highly ordered glutathione (GSH)-protected gold (Au) cluster (Aux@GSH) enwrapped ZnO nanowire array (NW) heterostructures (Aux/ZnO NWs) were designed by a facile, green, simple yet efficient in situ etching-induced electrostatic self-assembly strategy by modulating the intrinsic surface charge properties of building blocks, which renders negatively charged Aux clusters spontaneously and uniformly self-assembles them on positively charged ZnO NWs framework with intimate interfacial integration. It was unraveled that such Aux/ZnO NWs heterostructures demonstrated significantly enhanced PEC water splitting performance in comparison with single ZnO NWs, Au nanoparticles (Au/ZnO NWs) and GSH-capped Agx clusters (Agx/ZnO NWs) decorated ZnO NWs counterparts under both simulated solar and visible light irradiation. The vitally important role of Aux clusters as photosensitizer was unambiguously revealed and the merits of Aux clusters in boosting charge transfer arising from their unique core-shell architecture were highlighted by systematic comparison under identical conditions, based on which Aux cluster-mediated PEC water splitting mechanism is delineated. It is anticipated that our work can highlight the possibility of harnessing metal clusters as efficient light-harvest antennas and open new avenues for rational construction of various highly energy efficient metal cluster/semiconductor heterostructures for widespread photocatalytic and PEC applications.

  20. Separating the signal from the noise: Expanding flow cytometry into the sub-micron range.

    Science.gov (United States)

    Cytometry Part A Special Section: Separating the signal from the noise: Expanding flow cytometry into the sub-micron range. The current Cytometry Part A Special Section presents three studies that utilize cytometers to study sub-micron particles. The three studies involve the 1...

  1. Magnetic trapping of superconducting submicron particles produced by laser ablation in superfluid helium

    Science.gov (United States)

    Takahashi, Yuta; Suzuki, Junpei; Yoneyama, Naoya; Tokawa, Yurina; Suzuki, Nobuaki; Matsushima, Fusakazu; Kumakura, Mitsutaka; Ashida, Masaaki; Moriwaki, Yoshiki

    2017-02-01

    We produced spherical superconducting submicron particles by laser ablation of their base metal tips in superfluid helium, and trapped them using a quadrupole magnetic field owing to the diamagnetism caused by the Meissner effect. We also measured their critical temperatures of superconductivity, by observing the threshold temperatures for the confinement of superconducting submicron particles in the trap.

  2. Submicron particle mass concentrations and sources in the Amazonian wet season (AMAZE-08)

    Science.gov (United States)

    Chen, Q.; Farmer, D. K.; Rizzo, L. V.; Pauliquevis, T.; Kuwata, M.; Karl, T. G.; Guenther, A.; Allan, J. D.; Coe, H.; Andreae, M. O.; Pöschl, U.; Jimenez, J. L.; Artaxo, P.; Martin, S. T.

    2015-04-01

    Real-time mass spectra of the non-refractory species in submicron aerosol particles were recorded in a tropical rainforest in the central Amazon Basin during the wet season from February to March 2008, as a part of the Amazonian Aerosol Characterization Experiment (AMAZE-08). Organic material accounted on average for more than 80% of the non-refractory submicron particle mass concentrations during the period of measurements. There was insufficient ammonium to neutralize sulfate. In this acidic, isoprene-rich, HO2-dominant environment, positive-matrix factorization of the time series of particle mass spectra identified four statistical factors to account for the 99% of the variance in the signal intensities of the organic constituents. The first factor was identified as associated with regional and local pollution and labeled "HOA" for its hydrocarbon-like characteristics. A second factor was associated with long-range transport and labeled "OOA-1" for its oxygenated characteristics. A third factor, labeled "OOA-2," was implicated as associated with the reactive uptake of isoprene oxidation products, especially of epoxydiols to acidic haze, fog, or cloud droplets. A fourth factor, labeled "OOA-3," was consistent with an association with the fresh production of secondary organic material (SOM) by the mechanism of gas-phase oxidation of biogenic volatile organic precursors followed by gas-to-particle conversion of the oxidation products. The suffixes 1, 2, and 3 on the OOA labels signify ordinal ranking with respect to the extent of oxidation represented by the factor. The process of aqueous-phase oxidation of water-soluble products of gas-phase photochemistry might also have been associated to some extent with the OOA-2 factor. The campaign-average factor loadings had a ratio of 1.4:1 for OOA-2 : OOA-3, suggesting the comparable importance of particle-phase compared to gas-phase pathways for the production of SOM during the study period.

  3. Submicron particle mass concentrations and sources in the Amazonian wet season (AMAZE-08)

    Energy Technology Data Exchange (ETDEWEB)

    Chen, Q.; Farmer, D. K.; Rizzo, L. V.; Pauliqueivis, T.; Kuwata, Mikinori; Karl, Thomas G.; Guenther, Alex B.; Allan, James D.; Coe, H.; Andreae, M. O.; Poeschl, U.; Jiminez, J. L.; Artaxo, Paulo; Martin, Scot T.

    2015-01-01

    Real-time mass spectra of non-refractory component of submicron aerosol particles were recorded in a tropical rainforest in the central Amazon basin during the wet season of 2008, as a part of the Amazonian Aerosol Characterization Experiment (AMAZE-08). Organic components accounted on average for more than 80% of the non-refractory submicron particle mass concentrations during the period of measurements. Ammonium was present in sufficient quantities to halfway neutralize sulfate. In this acidic, isoprene-dominated, low-NOx environment the high-resolution mass spectra as well as mass closures with ion chromatography measurements did not provide evidence for significant contributions of organosulfate species, at least at concentrations above uncertainty levels. Positive-matrix factorization of the time series of particle mass spectra identified four statistical factors to account for the variance of the signal intensities of the organic constituents: a factor HOA having a hydrocarbon-like signature and identified as regional emissions of primary organic material, a factor OOA-1 associated with fresh production of secondary organic material by a mechanism of BVOC oxidation followed by gas-to-particle conversion, a factor OOA-2 consistent with reactive uptake of isoprene oxidation products, especially epoxydiols by acidic particles, and a factor OOA-3 associated with long range transport and atmospheric aging. The OOA-1, -2, and -3 factors had progressively more oxidized signatures. Diameter-resolved mass spectral markers also suggested enhanced reactive uptake of isoprene oxidation products to the accumulation mode for the OOA-2 factor, and such size partitioning can be indicative of in-cloud process. The campaign-average factor loadings were in a ratio of 1.1:1.0 for the OOA-1 compared to the OOA-2 pathway, suggesting the comparable importance of gas-phase compared to particle-phase (including cloud waters) production pathways of secondary organic material during

  4. Analysing a large dataset on long-term monitoring of water quality and plankton with the SOM clustering

    Directory of Open Access Journals (Sweden)

    Voutilainen A.

    2012-11-01

    Full Text Available The Self-Organizing Map (SOM proved to be the method of choice for analysing a large heterogeneous ecological dataset. In addition to distributing the data into clusters, the SOM enabled hunting for correlations between the data components. This revealed logical and plausible relationships between and within the environment and groups of organisms. The main conclusions derived from the results were: (i the structure of early summer plankton community significantly differed from that of late summer community in Lake Pyhäselkä and (ii plankton community in late summer was characterized by two functional groups. The first group was formed mainly by phytoplankton, rotifers, and small cladocerans, such as Bosmina spp., and driven by water temperature. The second group was formed by small copepods and the abundant generalist herbivorous cladocerans Daphnia cristata and Limnosida frontosa, which, in turn, associated with chlorophyll a concentration. Biomasses of Bosmina spp. and D. cristata showed decreasing monotonic trends during a 20-year study period supposedly due to oligotrophication. Versatile possibilities to cluster data and hunt for correlations between data components offered by the SOM decisively helped to reveal associations across the original variables and draw conclusions. The results would have been undetectable solely on the basis of unorganised values.

  5. Improving service delivery of water, sanitation, and hygiene in primary schools: a cluster-randomized trial in western Kenya.

    Science.gov (United States)

    Alexander, Kelly T; Dreibelbis, Robert; Freeman, Matthew C; Ojeny, Betty; Rheingans, Richard

    2013-09-01

    Water, sanitation, and hygiene (WASH) programs in schools have been shown to improve health and reduce absence. In resource-poor settings, barriers such as inadequate budgets, lack of oversight, and competing priorities limit effective and sustained WASH service delivery in schools. We employed a cluster-randomized trial to examine if schools could improve WASH conditions within existing administrative structures. Seventy schools were divided into a control group and three intervention groups. All intervention schools received a budget for purchasing WASH-related items. One group received no further intervention. A second group received additional funding for hiring a WASH attendant and making repairs to WASH infrastructure, and a third group was given guides for student and community monitoring of conditions. Intervention schools made significant improvements in provision of soap and handwashing water, treated drinking water, and clean latrines compared with controls. Teachers reported benefits of monitoring, repairs, and a WASH attendant, but quantitative data of WASH conditions did not determine whether expanded interventions out-performed our budget-only intervention. Providing schools with budgets for WASH operational costs improved access to necessary supplies, but did not ensure consistent service delivery to students. Further work is needed to clarify how schools can provide WASH services daily.

  6. 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...

  7. Photochemistry of hydrogen halides on water clusters: simulations of electronic spectra and photodynamics, and comparison with photodissociation experiments.

    Science.gov (United States)

    Ončák, Milan; Slavíček, Petr; Fárník, Michal; Buck, Udo

    2011-06-16

    The photochemistry of small HX·(H(2)O)(n), n = 4 and 5 and X = F, Cl, and Br, clusters has been modeled by means of ab initio-based molecular simulations. The theoretical results were utilized to support our interpretation of photodissociation experiments with hydrogen halides on ice nanoparticles HX·(H(2)O)(n), n ≈ 10(2)-10(3). We have investigated the HX·(H(2)O)(n) photochemistry for three structural types: covalently bound structures (CBS) and acidically dissociated structures in a form of contact ion pair (CIP) and solvent separated pair (SSP). For all structures, we have modeled the electronic absorption spectra using the reflection principle combined with a path integral molecular dynamics (PIMD) estimate of the ground state density. In addition, we have investigated the solvent effect of water on the absorption spectra within the nonequilibrium polarizable continuum model (PCM) scheme. The major conclusion from these calculations is that the spectra for ionic structures CIP and SSP are significantly red-shifted with respect to the spectra of CBS structures. We have also studied the photodynamics of HX·(H(2)O)(n) clusters using the Full Multiple Spawning method. In the CBS structures, the excitation led to almost immediate release of the hydrogen atom with high kinetic energy. The light absorption in ionically dissociated species generates the hydronium radical (H(3)O) and halogen radical (X) within a charge-transfer-to-solvent (CTTS) excitation process. The hydronium radical ultimately decays into a water molecule and hydrogen atom with a characteristic kinetic energy irrespective of the hydrogen halide. We have also investigated the dynamics of an isolated and water-solvated H(3)O radical that we view as a central species in water radiation chemistry. The theoretical findings support the following picture of the HX photochemistry on ice nanoparticles investigated in our molecular beam experiments: HX is acidically dissociated in the ground state on

  8. Ion-pair chromatographic separation of water-soluble gold monolayer-protected clusters.

    Science.gov (United States)

    Choi, Martin M F; Douglas, Alicia D; Murray, Royce W

    2006-04-15

    We demonstrate the efficacy of ion-pair chromatography for separations of samples of charged, polydisperse, water-soluble gold nanoparticles protected by monolayers of N-acetyl-l-cysteine and of tiopronin ligands. These nanoparticle mixtures have 1-2-nm-diameter Au core sizes as estimated from UV-visible spectra of the separated components. This size range encompasses the transition from bulk metal to molecular properties. The nanoparticle mixtures were resolved, the smallest nanoparticles eluting first, on an octadecylsilyl (C18) column using isocratic elution with a methanol/water mobile phase containing tetrabutylammonium fluoride (Bu4N+F-) and phosphate buffer. The column retention increases with Bu4N+F- concentration, lowered pH, and decreasing methanol volume fraction. The retention mechanism is dominated by ion-pairing in either the mobile phase or at the stationary/mobile-phase interface. Size exclusion effects, used in many previous nanoparticle separations, are insignificant.

  9. Clustering in Water Based Magnetic Nanofluids: Investigations by Light Scattering Methods

    Science.gov (United States)

    Socoliuc, Vlad; Taculescu, Alina; Podaru, Camelia; Dobra, Andreea; Daia, Camelia; Marinica, Oana; Turcu, Rodica; Vekas, Ladislau

    2010-12-01

    Nanosized magnetite particles, with mean physical diameter of about 7 nm, obtained by chemical coprecipitation procedure were dispersed in water carrier by applying sterical stabilization of particles in order to prevent their aggregation and to ensure colloidal stability of the systems. Different chain length (C12, C14, C18) carboxylic acids (lauric (LA), myristic (MA) and oleic (OA)) were used for double layer coating of magnetite nanoparticles. Structural and magnetic properties were investigated by electron microscopy (TEM), dynamical and static light scattering (DLS, SLS) and magnetometry (VSM) to evaluate the role of chain length and of the saturated/unsaturated nature of surfactant layers. Also investigated were two water based magnetic nanocomposites obtained by encapsulating the magnetic nanoparticles in polymers with different functional properties.

  10. Abdominal adipose tissue quantification on water-suppressed and non-water-suppressed MRI at 3T using semi-automated FCM clustering algorithm

    Science.gov (United States)

    Valaparla, Sunil K.; Peng, Qi; Gao, Feng; Clarke, Geoffrey D.

    2014-03-01

    Accurate measurements of human body fat distribution are desirable because excessive body fat is associated with impaired insulin sensitivity, type 2 diabetes mellitus (T2DM) and cardiovascular disease. In this study, we hypothesized that the performance of water suppressed (WS) MRI is superior to non-water suppressed (NWS) MRI for volumetric assessment of abdominal subcutaneous (SAT), intramuscular (IMAT), visceral (VAT), and total (TAT) adipose tissues. We acquired T1-weighted images on a 3T MRI system (TIM Trio, Siemens), which was analyzed using semi-automated segmentation software that employs a fuzzy c-means (FCM) clustering algorithm. Sixteen contiguous axial slices, centered at the L4-L5 level of the abdomen, were acquired in eight T2DM subjects with water suppression (WS) and without (NWS). Histograms from WS images show improved separation of non-fatty tissue pixels from fatty tissue pixels, compared to NWS images. Paired t-tests of WS versus NWS showed a statistically significant lower volume of lipid in the WS images for VAT (145.3 cc less, p=0.006) and IMAT (305 cc less, p2). There is strong correlation between WS and NWS quantification methods for SAT measurements (r=0.999), but poorer correlation for VAT studies (r=0.845). These results suggest that NWS pulse sequences may overestimate adipose tissue volumes and that WS pulse sequences are more desirable due to the higher contrast generated between fatty and non-fatty tissues.

  11. Short range investigation of sub-micron zirconia particles

    Energy Technology Data Exchange (ETDEWEB)

    Caracoche, M C; Martinez, J A [Departamento de Fisica, IFLP, Facultad de Ciencias Exactas, CICPBA, Universidad Nacional de La Plata (Argentina); Rivas, P C [IFLP-CONICET, Facultad de Ciencias Agrarias y Forestales, Universidad Nacional de La Plata (Argentina); Bondioli, F; Cannillo, V [Dipartimento di Ingegniria dei Materiali e dell' Ambiente, Facolta di Ingegneria, Universita di Modena e Reggio Emilia (Italy); Ferrari, A M, E-mail: cristina@fisica.unlp.edu.a [Dipartimento di Scienza a Metodi dell' Ingegneria, Universita di Modena e Reggio Emilia (Italy)

    2009-05-01

    The Perturbed Angular Correlations technique was used to determine the configurations around Zirconium ions and their thermal behavior in non-aggregated sub-micron zirconia spherical particles. Three residues containing- Zr surroundings were determined for the non-crystalline starting particles, which were identified under the assumption of a certain chemical reactions sequence during synthesis. While the one made up mainly by hydroxyl groups was common to both samples, the two involving mainly organic residues were particle size dependent. Upon crystallization, both samples stabilized in the t'- and t- tetragonal forms and the Xc-cubic form but their amounts and temperatures of appearance were different. On heating, the structure of the smaller particles became gradually monoclinic achieving total degradation upon the subsequent cooling to RT.

  12. Chemical strategies for die/wafer submicron alignment and bonding.

    Energy Technology Data Exchange (ETDEWEB)

    Martin, James Ellis; Baca, Alicia I.; Chu, Dahwey; Rohwer, Lauren Elizabeth Shea

    2010-09-01

    This late-start LDRD explores chemical strategies that will enable sub-micron alignment accuracy of dies and wafers by exploiting the interfacial energies of chemical ligands. We have micropatterned commensurate features, such as 2-d arrays of micron-sized gold lines on the die to be bonded. Each gold line is functionalized with alkanethiol ligands before the die are brought into contact. The ligand interfacial energy is minimized when the lines on the die are brought into registration, due to favorable interactions between the complementary ligand tails. After registration is achieved, standard bonding techniques are used to create precision permanent bonds. We have computed the alignment forces and torque between two surfaces patterned with arrays of lines or square pads to illustrate how best to maximize the tendency to align. We also discuss complex, aperiodic patterns such as rectilinear pad assemblies, concentric circles, and spirals that point the way towards extremely precise alignment.

  13. Submicron Plasticity: Yield Stress, Dislocation Avalanches, and Velocity Distribution

    Science.gov (United States)

    Ispánovity, Péter Dusán; Groma, István; Györgyi, Géza; Csikor, Ferenc F.; Weygand, Daniel

    2010-08-01

    The existence of a well-defined yield stress, where a macroscopic crystal begins to plastically flow, has been a basic observation in materials science. In contrast with macroscopic samples, in microcrystals the strain accumulates in random bursts, which makes controlled plastic formation difficult. Here we study by 2D and 3D simulations the plastic deformation of submicron objects under increasing stress. We show that, while the stress-strain relation of individual samples exhibits jumps, its average and mean deviation still specify a well-defined critical stress. The statistical background of this phenomenon is analyzed through the velocity distribution of dislocations, revealing a universal cubic decay and the appearance of a shoulder due to dislocation avalanches.

  14. Microscopic methods in analysis of submicron phospholipid dispersions

    Directory of Open Access Journals (Sweden)

    Płaczek Marcin

    2016-03-01

    Full Text Available Microscopy belongs to the group of tests, used in pharmaceutical technology, that despite the lapse of time and the development of new analytical methods, still remain irreplaceable for the characterization of dispersed drug dosage forms (e.g., suspensions and emulsions. To obtain complete description of a specific drug formulation, such as parenteral colloidal products, a combination of different microscopic techniques is sometimes required. Electron microscopy methods are the most useful ones; however, even such basic methods as optical microscopy may be helpful for determination of some properties of a sample. The publication explicates the most popular microscopical techniques used nowadays for characterization of the morphology of nanoparticles suspended in pharmaceutical formulations; ad vantages and disadvantages of these methods are also discussed. Parenteral submicron formulations containing lecithin or a particular phospholipid were chosen as examples.

  15. Binding water to a PEG-linked flexible bichromophore: IR spectra of diphenoxyethane-(H2O)n clusters, n = 2-4

    Science.gov (United States)

    Walsh, Patrick S.; Buchanan, Evan G.; Gord, Joseph R.; Zwier, Timothy S.

    2015-04-01

    The single-conformation infrared (IR) and ultraviolet (UV) spectroscopies of neutral 1,2-diphenoxyethane-(H2O)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 (C6H5-O-CH2-CH2-O-C6H5, 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 S1/S2 excited states of DPOE considered in the adjoining paper [P. S. Walsh et al., J. Chem. Phys. 142, 154304 (2015)].

  16. Submicron-sized fluid inclusions and distribution of hydrous components in jadeite, quartz and symplectite-forming minerals from UHP jadeite-quartzite in the Dabie Mountains, China: TEM and FTIR investigation

    Energy Technology Data Exchange (ETDEWEB)

    Meng Dawei [Faculty of Materials Science and Chemical Engineering, China University of Geosciences, Wuhan 430074 (China); Wu Xiuling, E-mail: xlwu@cug.edu.cn [Faculty of Materials Science and Chemical Engineering, China University of Geosciences, Wuhan 430074 (China); Fan Xiaoyu [Faculty of Materials Science and Chemical Engineering, China University of Geosciences, Wuhan 430074 (China); Meng Xin [Imperial College, London SW7 2AZ (United Kingdom); Zheng Jianping; Mason, Roger [Faculty of Earth Sciences, China University of Geosciences, Wuhan 430074 (China)

    2009-04-15

    Fluid inclusions and clusters of water molecules at nanometer-to submicron-scale in size have been investigated using transmission electron microscopy (TEM) and Fourier transform infrared spectroscopy (FTIR) in jadeite, quartz and symplectite aegirine-augite, albite, taramite and magnetite corona minerals from ultrahigh-pressure (UHP) jadeite-quartzite at Shuanghe, the Dabie Mountains, China. Fluid inclusions from 0.003 {mu}m to 0.78 {mu}m in size occur in jadeite and quartz crystals, and a small number of fluid inclusions from 0.001 {mu}m to 0.25 {mu}m have also been detected in symplectite-forming minerals. Most of the fluid inclusions have round or negative crystal morphology and contain aqueous fluids, but some contain CO{sub 2}-rich fluids. They are usually connected to dislocations undetectable at an optical scale. The dislocations represent favorable paths for fluid leakage, accounting for non-decrepitation of most fluid inclusions when external pressure decreased at later stages, although there was partial decrepitation of some fluid inclusions unconnected to defect microstructures resulting from internal overpressure. Non-decrepitation and partial decrepitation of fluid inclusions resulted in changes of original composition and/or density. It is clear that identification of hidden re-equilibration features has significant implications for the petrological interpretation of post-peak metamorphic processes. Micro-FTIR results show that all jadeite and quartz samples contain structural water occurring as hydroxyl ions (OH{sup -}) and free water (H{sub 2}O) in the form of clusters of water molecules. The H{sub 2}O transformed from OH{sup -} during exhumation and could have triggered and enhanced early retrograde metamorphism of the host rocks and facilitated plastic deformation of jadeite and quartz grains by dislocation movement, and thus the H{sub 2}O released during decompression might represent early-stage retrograde metamorphic fluid. The nominally

  17. Effects of radiation and turbulence on the diabatic heating and water budget of the stratiform region of a tropical cloud cluster

    Science.gov (United States)

    Churchill, Dean D.; Houze, Robert A., Jr.

    1991-01-01

    A twi-dimensional kinematic model has been used to diagnose the thermodynamic, water vapor, and hydrometeor fields of the stratiform clouds associated with a mesoscale tropical cloud cluster. The model incorporates ice- and water-cloud microphysics, visible and infrared radiation, and convective adjustment. It is intended to determine the relative contributions of radiation, mycrophysics, and turbulence to diabatic heating, and the effects that radiation has on the water budget of the cluster in the absence of dynamical interactions. The model has been initialized with thermodynamic fields and wind velocities diagnosed from a GATE tropical squall line. It is found that radiation does not directly affect the water budget of the stratiform region, and any radiative effect on hydrometeors must involve interaction with dynamics.

  18. A Self-assembled Fluoride-Water Cyclic Cluster of $[F(H_2O)]_4^{4-}$ in a Molecular Box

    CERN Document Server

    Hossain, Md Alamgir; Pramanik, Avijit; Wong, Bryan M; Haque, Syed A; Powell, Douglas R

    2013-01-01

    We present an unprecedented fluoride-water cyclic cluster of $[F(H_2O)]_4^{4-}$ assembled in a cuboid-shaped molecular box formed by two large macrocycles. Structural characterization reveals that the $[F(H_2O)]_4^{4-}$ is assembled by strong H-bonding interactions (OH...F = 2.684(3) to 2.724(3) {\\AA}), where a fluoride anion plays the topological role of a water molecule in the classical cyclic water octamer. The interaction of fluoride was further confirmed by $^{19}$F NMR and $^1$H NMR spectroscopies, indicating the encapsulation of the anionic species within the cavity in solution. High level DFT calculations and Bader topological analyses fully support the crystallographic results, demonstrating that the bonding arrangement in the fluoride-water cluster arises from the unique geometry of the host.

  19. Prediction of settled water turbidity and optimal coagulant dosage in drinking water treatment plant using a hybrid model of k-means clustering and adaptive neuro-fuzzy inference system

    Science.gov (United States)

    Kim, Chan Moon; Parnichkun, Manukid

    2017-02-01

    Coagulation is an important process in drinking water treatment to attain acceptable treated water quality. However, the determination of coagulant dosage is still a challenging task for operators, because coagulation is nonlinear and complicated process. Feedback control to achieve the desired treated water quality is difficult due to lengthy process time. In this research, a hybrid of k-means clustering and adaptive neuro-fuzzy inference system (k-means-ANFIS) is proposed for the settled water turbidity prediction and the optimal coagulant dosage determination using full-scale historical data. To build a well-adaptive model to different process states from influent water, raw water quality data are classified into four clusters according to its properties by a k-means clustering technique. The sub-models are developed individually on the basis of each clustered data set. Results reveal that the sub-models constructed by a hybrid k-means-ANFIS perform better than not only a single ANFIS model, but also seasonal models by artificial neural network (ANN). The finally completed model consisting of sub-models shows more accurate and consistent prediction ability than a single model of ANFIS and a single model of ANN based on all five evaluation indices. Therefore, the hybrid model of k-means-ANFIS can be employed as a robust tool for managing both treated water quality and production costs simultaneously.

  20. Prediction of settled water turbidity and optimal coagulant dosage in drinking water treatment plant using a hybrid model of k-means clustering and adaptive neuro-fuzzy inference system

    Science.gov (United States)

    Kim, Chan Moon; Parnichkun, Manukid

    2017-11-01

    Coagulation is an important process in drinking water treatment to attain acceptable treated water quality. However, the determination of coagulant dosage is still a challenging task for operators, because coagulation is nonlinear and complicated process. Feedback control to achieve the desired treated water quality is difficult due to lengthy process time. In this research, a hybrid of k-means clustering and adaptive neuro-fuzzy inference system ( k-means-ANFIS) is proposed for the settled water turbidity prediction and the optimal coagulant dosage determination using full-scale historical data. To build a well-adaptive model to different process states from influent water, raw water quality data are classified into four clusters according to its properties by a k-means clustering technique. The sub-models are developed individually on the basis of each clustered data set. Results reveal that the sub-models constructed by a hybrid k-means-ANFIS perform better than not only a single ANFIS model, but also seasonal models by artificial neural network (ANN). The finally completed model consisting of sub-models shows more accurate and consistent prediction ability than a single model of ANFIS and a single model of ANN based on all five evaluation indices. Therefore, the hybrid model of k-means-ANFIS can be employed as a robust tool for managing both treated water quality and production costs simultaneously.

  1. A Cluster Randomized Controlled Trial to Reduce Childhood Diarrhea Using Hollow Fiber Water Filter and/or Hygiene–Sanitation Educational Interventions

    OpenAIRE

    Lindquist, Erik D.; George, C. M.; Perin, Jamie; Neiswender de Calani, Karen J.; Norman, W. Ray; Davis, Thomas P.; Perry, Henry

    2014-01-01

    Safe domestic potable water supplies are urgently needed to reduce childhood diarrheal disease. In periurban neighborhoods in Cochabamba, Bolivia, we conducted a cluster randomized controlled trial to evaluate the efficacy of a household-level hollow fiber filter and/or behavior change communication (BCC) on water, sanitation, and hygiene (WASH) to reduce the diarrheal disease in children less than 5 years of age. In total, 952 households were followed for a period of 12 weeks post-distributi...

  2. U.S. EPA Water Technology Innovation Cluster Leaders Meeting - "Successfully Supporting Early-Stage Companies: The Role of Technology Testing" Meeting Summary Report

    Science.gov (United States)

    The goals of this workshop were to: (1) increase the cluster leaders’ level of knowledge regarding past and current water technology testing programs, facilities and requirements; (2) learn from the experiences of technology vendors in getting innovative, commercial-ready product...

  3. Supramolecular assembled of hexameric water clusters into a 1D chain containing (H2O)6 and [(H2O)4O2] stabilized by hydrogen bonding in a copper complex

    National Research Council Canada - National Science Library

    Tabatabaee, Masoumeh

    2012-01-01

    Various water clusters including hexamers, heptamers, octamers, decamers and 1D or 2D infinite water chains in a number of organic and inorganic-organic hybrid hosts, have been reported.{[Cu(pydc)(amp)].3H2O...

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2014-01-14

    The nucleation of particles from trace gases in the atmosphere is an important source of cloud condensation nuclei (CCN), and these are vital for the formation of clouds in view of the high supersaturations required for homogeneous water droplet nucleation. The methods of quantum chemistry have increasingly been employed to model nucleation due to their high accuracy and efficiency in calculating configurational energies; and nucleation rates can be obtained from the associated free energies of particle formation. However, even in such advanced approaches, it is typically assumed that the nuclei have a classical nature, which is questionable for some systems. The importance of zero-point motion (also known as quantum nuclear dynamics) in modelling small clusters of sulphuric acid and water is tested here using the path integral molecular dynamics (PIMD) method at the density functional theory (DFT) level of theory. We observe a small zero-point effect on the the equilibrium structures of certain clusters. One configuration is found to display a bimodal behaviour at 300 K in contrast to the stable ionised state suggested from a zero temperature classical geometry optimisation. The general effect of zero-point motion is to promote the extent of proton transfer with respect to classical behaviour. We thank Prof. Angelos Michaelides and his group in University College London (UCL) for practical advice and helpful discussions. This work benefited from interactions with the Thomas Young Centre through seminar and discussions involving the PIMD method. SMK was supported by the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences. JLS and IJF were supported by the IMPACT scheme at UCL and by the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences. We are grateful for use of the UCL Legion High Performance Computing Facility and the

  5. 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.

  6. Exploring electric field induced structural evolution of water clusters, (H2O)n [n = 9-20]: density functional approach.

    Science.gov (United States)

    Rai, Dhurba; Kulkarni, Anant D; Gejji, Shridhar P; Bartolotti, Libero J; Pathak, Rajeev K

    2013-01-28

    Response of neutral water clusters (H(2)O)(n), n = 9-20, to external uniform dipolar static electric fields is studied for some lowest-energy conformers for each "n" within an energy band of about 9 kcal mol(-1) of their field-free counterparts. We perform density functional theory computations with B3LYP∕6-311++G(2d,2p) model chemistry. Increasing the electric field destabilizes and distorts a cluster by elongating, hence weakening its hydrogen bonds, culminating into a catastrophic structural breakdown beyond a specific threshold field-strength. The electric field induced conformational transitions to extended structures stretched along the field direction to lower-energy configurations that appear as local minima on their potential energy surface are presented. It is observed that a typical structural transition of this type is always accompanied by an abrupt increase in the electric dipole moment of the cluster over and above its smooth increment with increasing applied field; the increase being phenomenal during breakdown. Interestingly, the HOMO-LUMO energy gap for a given conformer is found to diminish with increasing field strength, abruptly approaching zero at structural breakdown. In essence, the structural evolution traced through hydrogen-bond networks of the clusters reveals multiple enhancements in size by "opening up" of three-dimensional morphologies to form net-like structures with less number of hydrogen bonds. These clusters exhibit greater structural complexity than that encountered in the relatively small clusters reported previously.

  7. [Study on preparation of intravenous submicron emulsions of Oleum Cinnamomi oil of Miao nationality herbal].

    Science.gov (United States)

    Li, Jiang; Liu, Ying-bo

    2007-11-01

    To study the prescription and preparation of intravenous submicron emulsion of Oleum Cinnamomi oil of Miao nationality herbal. Using the high speed blender mixed round the Oleum Cinnamomi oil with the soybean phospholipids and Pluronic F68 as emulsifier, then using the high pressure homogenizer made the intravenous submicron emulsion of the Oleum Cinnamomi oil and investigate its grain path and distributing. Having been done by using hydroextractor 4,500 r min(-1) 15 minutes the submicron emulsion grain path has well proportioned distribution. The preparation technology is simple and has good stability, so it can be used as a method to make the intravenous submicron emulsion of the Oleum Cinnamomi oil of Miao nationality herbal.

  8. Light emitting diode with high aspect ratio submicron roughness for light extraction and methods of forming

    Science.gov (United States)

    Li, Ting [Ventura, CA

    2011-04-26

    The surface morphology of an LED light emitting surface is changed by applying a reactive ion etch (RIE) process to the light emitting surface. High aspect ratio, submicron roughness is formed on the light emitting surface by transferring a thin film metal hard-mask having submicron patterns to the surface prior to applying a reactive ion etch process. The submicron patterns in the metal hard-mask can be formed using a low cost, commercially available nano-patterned template which is transferred to the surface with the mask. After subsequently binding the mask to the surface, the template is removed and the RIE process is applied for time duration sufficient to change the morphology of the surface. The modified surface contains non-symmetric, submicron structures having high aspect ratio which increase the efficiency of the device.

  9. Beschrijving van een verdampings-condensatie aerosol generator voor de produktie van submicron aerosol

    NARCIS (Netherlands)

    Feijt; A.*; Meulen; A.van der

    1985-01-01

    Dit rapport is een handleiding voor een bedrijfszeker, routinematig gebruik van een zgn. Evaporation-Condensation aerosol Conditioner. Met deze aerosol generatie apparatuur kunnen op stabiele, reproduceerbare manier zeer hoge concentraties (tot 1 miljoen deeltjes per cc) monodispers submicron

  10. Light emitting diode with high aspect ratio submicron roughness for light extraction and methods of forming

    Science.gov (United States)

    Li, Ting

    2013-08-13

    The surface morphology of an LED light emitting surface is changed by applying a reactive ion etch (RIE) process to the light emitting surface. High aspect ratio, submicron roughness is formed on the light emitting surface by transferring a thin film metal hard-mask having submicron patterns to the surface prior to applying a reactive ion etch process. The submicron patterns in the metal hard-mask can be formed using a low cost, commercially available nano-patterned template which is transferred to the surface with the mask. After subsequently binding the mask to the surface, the template is removed and the RIE process is applied for time duration sufficient to change the morphology of the surface. The modified surface contains non-symmetric, submicron structures having high aspect ratio which increase the efficiency of the device.

  11. Solar drinking water disinfection (SODIS to reduce childhood diarrhoea in rural Bolivia: a cluster-randomized, controlled trial.

    Directory of Open Access Journals (Sweden)

    Daniel Mäusezahl

    2009-08-01

    Full Text Available Solar drinking water disinfection (SODIS is a low-cost, point-of-use water purification method that has been disseminated globally. Laboratory studies suggest that SODIS is highly efficacious in inactivating waterborne pathogens. Previous field studies provided limited evidence for its effectiveness in reducing diarrhoea.We conducted a cluster-randomized controlled trial in 22 rural communities in Bolivia to evaluate the effect of SODIS in reducing diarrhoea among children under the age of 5 y. A local nongovernmental organisation conducted a standardised interactive SODIS-promotion campaign in 11 communities targeting households, communities, and primary schools. Mothers completed a daily child health diary for 1 y. Within the intervention arm 225 households (376 children were trained to expose water-filled polyethyleneteraphtalate bottles to sunlight. Eleven communities (200 households, 349 children served as a control. We recorded 166,971 person-days of observation during the trial representing 79.9% and 78.9% of the total possible person-days of child observation in intervention and control arms, respectively. Mean compliance with SODIS was 32.1%. The reported incidence rate of gastrointestinal illness in children in the intervention arm was 3.6 compared to 4.3 episodes/year at risk in the control arm. The relative rate of diarrhoea adjusted for intracluster correlation was 0.81 (95% confidence interval 0.59-1.12. The median length of diarrhoea was 3 d in both groups.Despite an extensive SODIS promotion campaign we found only moderate compliance with the intervention and no strong evidence for a substantive reduction in diarrhoea among children. These results suggest that there is a need for better evidence of how the well-established laboratory efficacy of this home-based water treatment method translates into field effectiveness under various cultural settings and intervention intensities. Further global promotion of SODIS for general use

  12. Solar drinking water disinfection (SODIS) to reduce childhood diarrhoea in rural Bolivia: a cluster-randomized, controlled trial.

    Science.gov (United States)

    Mäusezahl, Daniel; Christen, Andri; Pacheco, Gonzalo Duran; Tellez, Fidel Alvarez; Iriarte, Mercedes; Zapata, Maria E; Cevallos, Myriam; Hattendorf, Jan; Cattaneo, Monica Daigl; Arnold, Benjamin; Smith, Thomas A; Colford, John M

    2009-08-01

    Solar drinking water disinfection (SODIS) is a low-cost, point-of-use water purification method that has been disseminated globally. Laboratory studies suggest that SODIS is highly efficacious in inactivating waterborne pathogens. Previous field studies provided limited evidence for its effectiveness in reducing diarrhoea. We conducted a cluster-randomized controlled trial in 22 rural communities in Bolivia to evaluate the effect of SODIS in reducing diarrhoea among children under the age of 5 y. A local nongovernmental organisation conducted a standardised interactive SODIS-promotion campaign in 11 communities targeting households, communities, and primary schools. Mothers completed a daily child health diary for 1 y. Within the intervention arm 225 households (376 children) were trained to expose water-filled polyethyleneteraphtalate bottles to sunlight. Eleven communities (200 households, 349 children) served as a control. We recorded 166,971 person-days of observation during the trial representing 79.9% and 78.9% of the total possible person-days of child observation in intervention and control arms, respectively. Mean compliance with SODIS was 32.1%. The reported incidence rate of gastrointestinal illness in children in the intervention arm was 3.6 compared to 4.3 episodes/year at risk in the control arm. The relative rate of diarrhoea adjusted for intracluster correlation was 0.81 (95% confidence interval 0.59-1.12). The median length of diarrhoea was 3 d in both groups. Despite an extensive SODIS promotion campaign we found only moderate compliance with the intervention and no strong evidence for a substantive reduction in diarrhoea among children. These results suggest that there is a need for better evidence of how the well-established laboratory efficacy of this home-based water treatment method translates into field effectiveness under various cultural settings and intervention intensities. Further global promotion of SODIS for general use should be

  13. Characteristics of Submicron Aerosols in 2013 summer of Beijing

    Science.gov (United States)

    Guo, Song; Hu, Min; Shang, Dongjie; Zheng, Jing; Du, Zhuofei; Wu, Yusheng; Lu, Sihua; Zeng, Limin; Zhang, Renyi

    2016-04-01

    To characterize the air pollution of North China Plain of China, CAREBEIJING-2013 field campaign (Campaigns of Air quality REsearch in BEIJING and surrounding region) was conducted in summer of 2013. Submicron aerosols were measured at an urban site PKU (Peking University, 39° 59'21"N, 116° 18'25"E) from July 28th to September 31st 2013. A suite of integrated instruments was used to measure the size distribution, effective density and hygroscopicity of ambient particles. The chemical composition of submicron particles were measured by using an Aerodyne High-Resolution Time-of-Flight Aerosol Mass Spectrometer (HR-ToF-AMS) (Billerica, MA, USA). The average PM2.5 concentration was 73.0±70.7 μg m-3 during the measurement. The particulate pollution showed distinct 4-7 days cycles controlled by the meteorological conditions. Each cycle started with low PM2.5 mass concentrations (air mass was from relatively clean mountainous area. The particle number concentrations were high, but and the sizes were small (60 μg day-1, and the particle mean diameter grew to >100 nm. It is interesting to note that the mean diameters showed similar trend to PM2.5 mass concentrations, indicating the particle pollution attributed to the growth of the newly formed small particles. During the measurement, the average particle densities are between 1.3-1.5 g cm-3, indicating organics and sulfate were dominant in the particles. The densities of smaller particles, i.e. 46 nm, 81nm, showed single peak at 1.3-1.5 g cm-3, indicating the particles are internal mixed sulfate and organics. While the 150nm and 240 nm particle densities exhibited bimodal distribution with an additional small peak at ˜1.1 g cm-3, which is considered as external mixed organic particles or aged soot particles. The particle hygroscopic growth factor for all the measured sizes at RH of 90% showed bimodal distribution, attributing to external mixed organics (or aged soot) and internal mixed organics and sulfate. Both the

  14. Preparation of 1-pyrenebutyric acid and pyrene submicron dots by laser-induced molecular micro-jet implantation

    Energy Technology Data Exchange (ETDEWEB)

    Pihosh, Y., E-mail: Yuriy.Pihosh@nims.go.j [Materials Reliability Center, National Institute for Materials Science (NIMS), 1-2-1 Sengen, Tsukuba, Ibaraki 305-0047 (Japan); Goto, M.; Kasahara, A.; Tosa, M. [Materials Reliability Center, National Institute for Materials Science (NIMS), 1-2-1 Sengen, Tsukuba, Ibaraki 305-0047 (Japan)

    2009-11-30

    Pyrene and 1-pyrenebuturic acid molecules were deposited on glass and copper substrates with the formation of submicron dots by laser-induced molecular micro-jet implantation through polar and non-polar liquid layers. The size of the smallest 1-pyrenebuturic acid molecules dots prepared on a glass substrate by implantation through water and diiodomethane was estimated to be about 400 nm and 300 nm at laser fluences of 235 J/cm{sup 2} and 326 J/cm{sup 2}, respectively. The fluorescence and the Raman spectra showed that the implanted 1-pyrenebutyric acid molecules did not decompose during the implantation process. The smallest size of a pyrene dot was 700 nm at the laser fluence of 378 J/cm{sup 2}. However, the pyrene dots could be formed only by implantation through a water layer.

  15. Quantum-chemical analysis of thermodynamics of two-dimensional cluster formation of alpha-amino acids at the air/water interface.

    Science.gov (United States)

    Vysotsky, Yu B; Fomina, E S; Belyaeva, E A; Aksenenko, E V; Vollhardt, D; Miller, R

    2009-12-31

    The semiempirical quantum-chemical PM3 method is used to calculate the thermodynamic parameters of clusterization of the S-form of alpha-amino acids with the general composition C(n)H(2n+1)CHNH(2)COOH (n = 5-15) at 278 and 298 K. It is shown that six stable conformations of monomers exist, for which the thermodynamic parameters (enthalpy and Gibbs' energy) of the formation and absolute entropy are calculated. The correlation dependencies of the calculated parameters on the alkyl chain length are found to be linear. The structures of the monomers are used to build larger clusters (dimers, tetramers, hexamers). For all small clusters (comprised of two to six molecules), the thermodynamic parameters of formation and clusterization are calculated. It is shown that for tetramers and hexamers the enthalpy, entropy, and Gibbs' energy of clusterization are linearly dependent on the alkyl chain length, whereas for the dimers these dependencies are stepwise. The thermodynamic characteristics of clusterization of associates tilted by angles of 9 and 30 degrees with respect to the normal to the interface are calculated. It is shown that the 30 degrees angle orientation is more energetically advantageous for this class of compounds. The geometric parameters of the unit cell characteristic for the infinite 2D film which corresponds to the most advantageous conformation of the monomer were calculated using the PM3 parametrization to be a = 4.57-4.71 A and b = 5.67-5.75 A, with the angle between the axes theta = 100-103 degrees . These values agree well with the available experimental data. Spontaneous clusterization of alpha-amino acids at the air/water interface at 278 K takes place if the alkyl chain length exceeds 11-12 carbon atoms, whereas for 298 K this clusterization threshold corresponds to 13-14 carbon atoms in the alkyl chain, also in agreement with the experimental data.

  16. Role of the electronically excited-state hydrogen bonding and water clusters in the luminescent metal-organic framework.

    Science.gov (United States)

    Sui, Xiao; Ji, Min; Lan, Xin; Mi, Weihong; Hao, Ce; Qiu, Jieshan

    2013-05-20

    The electronically excited state and luminescence property of metal-organic framework Zn(3-tzba)(2,2'-bipy)(H2O)·nH2O have been investigated using the density functional theory (DFT) and time-dependent DFT (TDDFT). The calculated geometry and infrared spectra in the ground state are consistent with the experimental results. The frontier molecular orbitals and electronic configuration indicated that the origin of luminescence is attributed to a ligand-to-ligand charge transfer (LLCT). We theoretically demonstrated that the hydrogen bond H47···O5═C is weakened in the excited state S1; the weakening of the excited-state hydrogen bonding should be beneficial to the luminescence. To explore the effect of the water clusters on the luminescence, we studied four complexes Zn(3-tzba)(2,2'-bipy)(H2O)·3H2O, Zn(3-tzba)(2,2'-bipy)(H2O)·2H2O, Zn(3-tzba)(2,2'-bipy)(H2O)·H2O, and Zn(3-tzba)(2,2'-bipy)(H2O). The results reveal that the presence of water should play an important role in the emission characteristics of the MOF. Also, the UV-vis absorption and emission spectra of Zn(3-tzba)(2,2'-bipy)(H2O)·3H2O are in good agreement with the experimental results.

  17. Chemical mapping of proterozoic organic matter at submicron spatial resolution.

    Science.gov (United States)

    Oehler, Dorothy Z; Robert, François; Mostefaoui, Smail; Meibom, Anders; Selo, Madeleine; McKay, David S

    2006-12-01

    A NanoSIMS ion microprobe was used to map the submicron-scale distributions of carbon, nitrogen, sulfur, silicon, and oxygen in organic microfossils and laminae in a thin section of the approximately 0.85 billion year old Bitter Springs Formation of Australia. The data provide clues about the original chemistry of the microfossils, the silicification process, and the biosignatures of specific microorganisms and microbial communities. Chemical maps of fossil unicells and filaments revealed distinct wall- and sheath-like structures enriched in C, N, and S, consistent with their accepted biological origin. Surprisingly, organic laminae, previously considered to be amorphous, also exhibited filamentous and apparently compressed spheroidal structures defined by strong enrichments in C, N, and S. By analogy to NanoSIMS data from the well-preserved microfossils, these structures were interpreted as being of biological origin, most likely representing densely packed remnants of microbial mats. Given that the preponderance of organic matter in Precambrian sediments is similarly "amorphous," our findings indicate that a re-evaluation of ancient specimens via in situ structural, chemical, and isotopic study is warranted. Our analyses have led us to propose new criteria for assessing the biogenicity of problematic kerogenous materials, and, thus, these criteria can be applied to assessments of poorly preserved or fragmentary organic residues in early Archean sediments and any that might occur in meteorites or other extraterrestrial samples.

  18. Controlled motion of domain walls in submicron amorphous wires

    Directory of Open Access Journals (Sweden)

    Mihai Ţibu

    2016-05-01

    Full Text Available Results on the control of the domain wall displacement in cylindrical Fe77.5Si7.5B15 amorphous glass-coated submicron wires prepared by rapid quenching from the melt are reported. The control methods have relied on conical notches with various depths, up to a few tens of nm, made in the glass coating and in the metallic nucleus using a focused ion beam (FIB system, and on the use of small nucleation coils at one of the sample ends in order to apply magnetic field pulses aimed to enhance the nucleation of reverse domains. The notch-based method is used for the first time in the case of cylindrical ultrathin wires. The results show that the most efficient technique of controlling the domain wall motion in this type of samples is the simultaneous use of notches and nucleation coils. Their effect depends on wire diameter, notch depth, its position on the wire length, and characteristics of the applied pulse.

  19. Controlled motion of domain walls in submicron amorphous wires

    Energy Technology Data Exchange (ETDEWEB)

    Ţibu, Mihai; Lostun, Mihaela; Rotărescu, Cristian; Atiţoaie, Alexandru; Lupu, Nicoleta; Óvári, Tibor-Adrian, E-mail: taovari@phys-iasi.ro; Chiriac, Horia [Department of Magnetic Materials and Devices, National Institute of Research and Development for Technical Physics, Iaşi, 700050 (Romania); Allwood, Dan A. [Department of Materials Science and Engineering, University of Sheffield, Sheffield, S1 3JD (United Kingdom)

    2016-05-15

    Results on the control of the domain wall displacement in cylindrical Fe{sub 77.5}Si{sub 7.5}B{sub 15} amorphous glass-coated submicron wires prepared by rapid quenching from the melt are reported. The control methods have relied on conical notches with various depths, up to a few tens of nm, made in the glass coating and in the metallic nucleus using a focused ion beam (FIB) system, and on the use of small nucleation coils at one of the sample ends in order to apply magnetic field pulses aimed to enhance the nucleation of reverse domains. The notch-based method is used for the first time in the case of cylindrical ultrathin wires. The results show that the most efficient technique of controlling the domain wall motion in this type of samples is the simultaneous use of notches and nucleation coils. Their effect depends on wire diameter, notch depth, its position on the wire length, and characteristics of the applied pulse.

  20. Submicron Surface Vibration Profiling Using Doppler Self-Mixing Techniques

    Directory of Open Access Journals (Sweden)

    Tânia Pereira

    2014-01-01

    Full Text Available Doppler self-mixing laser probing techniques are often used for vibration measurement with very high accuracy. A novel optoelectronic probe solution is proposed, based on off-the-shelf components, with a direct reflection optical scheme for contactless characterization of the target’s movement. This probe was tested with two test bench apparatus that enhance its precision performance, with a linear actuator at low frequency (35 µm, 5–60 Hz, and its dynamics, with disc shaped transducers for small amplitude and high frequency (0.6 µm, 100–2500 Hz. The results, obtained from well-established signal processing methods for self-mixing Doppler signals, allowed the evaluation of vibration velocity and amplitudes with an average error of less than 10%. The impedance spectrum of piezoelectric (PZ disc target revealed a maximum of impedance (around 1 kHz for minimal Doppler shift. A bidimensional scan over the PZ disc surface allowed the categorization of the vibration mode (0, 1 and explained its deflection directions. The feasibility of a laser vibrometer based on self-mixing principles and supported by tailored electronics able to accurately measure submicron displacements was, thus, successfully demonstrated.

  1. Cancer Clusters

    Science.gov (United States)

    ... Genetics Services Directory Cancer Prevention Overview Research Cancer Clusters On This Page What is a cancer cluster? ... the number of cancer cases in the suspected cluster Many reported clusters include too few cancer cases ...

  2. From collisions to clusters

    DEFF Research Database (Denmark)

    Loukonen, Ville; Bork, Nicolai; Vehkamaki, Hanna

    2014-01-01

    The clustering of sulphuric acid with base molecules is one of the main pathways of new-particle formation in the Earth's atmosphere. First step in the clustering process is likely the formation of a (sulphuric acid)1(base)1(water)n cluster. Here, we present results from direct first......-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...... 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...

  3. Pharmacokinetics, tissue distribution and anti-tumor effect of low density lipoprotein peptide conjugated submicron emulsions.

    Science.gov (United States)

    Zhang, Nan; Miao, Jinhong; Sun, Pengchao; Liang, Qian; Hua, Haiying; Xu, Yusheng; Zhao, Yongxing

    2016-08-01

    Docetaxel (Doc) is a potent chemotherapy for cancer but its application is limited by poor water solubility and high risk of side effects. To improve these issues, low density lipoprotein receptor (LDLR) targeted peptide-RLT (CEKLKEAFRLTRKRGLKLA) modified Docetaxel-loaded submicron emulsions (RLT-DocSEs) had been developed. Docetaxel-loaded SEs (DocSEs) and cationic DocSEs (DocCSEs) were also prepared for comparison. To evaluate the tumor-targeting ability and anti-tumor efficacy, DocSEs, DocCSEs, and RLT-DocSEs were administrated intravenously to rats respectively. The pharmacokinetic parameters of three formulations were significantly different. In vivo distribution study was conducted in mice and the results indicated that RLT-DocSEs possessed increased tumor targeting ability than DocSEs and DocCSEs. RLT-DocSEs also resulted in a higher tumor inhibition rate and a better anti-tumor efficacy in mice. All the results suggested that RLT-DocSEs could be a potential formulation for the injection of Doc with enhanced tumor targeting and anti-tumor efficacy. Copyright © 2016 Elsevier Masson SAS. All rights reserved.

  4. Infrared absorption of methanol-water clusters (CH3OH)n(H2O), n = 1-4, recorded with the VUV-ionization/IR-depletion technique

    Science.gov (United States)

    Lee, Yu-Fang; Kelterer, Anne-Marie; Matisz, Gergely; Kunsági-Máté, Sándor; Chung, Chao-Yu; Lee, Yuan-Pern

    2017-04-01

    We recorded infrared (IR) spectra in the CH- and OH-stretching regions of size-selected clusters of methanol (M) with one water molecule (W), represented as MnW, n = 1-4, in a pulsed supersonic jet using the photoionization/IR-depletion technique. Vacuum ultraviolet emission at 118 nm served as the source of ionization in a time-of-flight mass spectrometer to detect clusters MnW as protonated forms Mn-1WH+. The variations in intensities of Mn-1WH+ were monitored as the wavelength of the IR laser light was tuned across the range 2700-3800 cm-1. IR spectra of size-selected clusters were obtained on processing of the observed action spectra of the related cluster-ions according to a mechanism that takes into account the production and loss of each cluster due to IR photodissociation. Spectra of methanol-water clusters in the OH region show significant variations as the number of methanol molecules increases, whereas those in the CH region are similar for all clusters. Scaled harmonic vibrational wavenumbers and relative IR intensities predicted with the M06-2X/aug-cc-pVTZ method for the methanol-water clusters are consistent with our experimental results. For dimers, absorption bands of a structure WM with H2O as a hydrogen-bond donor were observed at 3570, 3682, and 3722 cm-1, whereas weak bands of MW with methanol as a hydrogen-bond donor were observed at 3611 and 3753 cm-1. For M2W, the free OH band of H2O was observed at 3721 cm-1, whereas a broad feature was deconvoluted to three bands near 3425, 3472, and 3536 cm-1, corresponding to the three hydrogen-bonded OH-stretching modes in a cyclic structure. For M3W, the free OH shifted to 3715 cm-1, and the hydrogen-bonded OH-stretching bands became much broader, with a weak feature near 3179 cm-1 corresponding to the symmetric OH-stretching mode of a cyclic structure. For M4W, the observed spectrum agrees unsatisfactorily with predictions for the most stable cyclic structure, indicating significant contributions from

  5. Assessment of repeatability of composition of perfumed waters by high-performance liquid chromatography combined with numerical data analysis based on cluster analysis (HPLC UV/VIS - CA).

    Science.gov (United States)

    Ruzik, L; Obarski, N; Papierz, A; Mojski, M

    2015-06-01

    High-performance liquid chromatography (HPLC) with UV/VIS spectrophotometric detection combined with the chemometric method of cluster analysis (CA) was used for the assessment of repeatability of composition of nine types of perfumed waters. In addition, the chromatographic method of separating components of the perfume waters under analysis was subjected to an optimization procedure. The chromatograms thus obtained were used as sources of data for the chemometric method of cluster analysis (CA). The result was a classification of a set comprising 39 perfumed water samples with a similar composition at a specified level of probability (level of agglomeration). A comparison of the classification with the manufacturer's declarations reveals a good degree of consistency and demonstrates similarity between samples in different classes. A combination of the chromatographic method with cluster analysis (HPLC UV/VIS - CA) makes it possible to quickly assess the repeatability of composition of perfumed waters at selected levels of probability. © 2014 Society of Cosmetic Scientists and the Société Française de Cosmétologie.

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

    Science.gov (United States)

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

    2017-06-01

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

  7. Prediction of settled water turbidity and optimal coagulant dosage in drinking water treatment plant using a hybrid model of k-means clustering and adaptive neuro-fuzzy inference system

    National Research Council Canada - National Science Library

    Kim, Chan Moon; Parnichkun, Manukid

    2017-01-01

    .... In this research, a hybrid of k-means clustering and adaptive neuro-fuzzy inference system (k-means-ANFIS) is proposed for the settled water turbidity prediction and the optimal coagulant dosage determination using full-scale historical data...

  8. Can the dodecahedral water cluster naturally form in methane aqueous solutions? A molecular dynamics study on the hydrate nucleation mechanisms.

    Science.gov (United States)

    Guo, Guang-Jun; Zhang, Yi-Gang; Li, Meng; Wu, Chang-Hua

    2008-05-21

    By performing a large scale of molecular dynamics simulations, we analyze 60 x 10(6) hydration shells of methane to examine whether the dodecahedral water cluster (DWC) can naturally form in methane aqueous solutions--a fundamental question relevant to the nucleation mechanisms of methane hydrate. The analyzing method is based on identifying the incomplete cages (ICs) from the hydration shells and quantifying their cagelike degrees (zetaC=0-1). Here, the zetaC is calculated according to the H-bond topological network of IC and reflects how the IC resembles the complete polyhedral cage. In this study, we obtain the zetaC distributions of ICs in methane solutions and find the occurrence probabilities of ICs reduce with zetaC very rapidly. The ICs with zetaC>or=0.65 are studied, which can be regarded as the acceptable cagelike structures in appearance. Both increasing the methane concentration and lowering the temperature can increase their occurrence probabilities through slowing down the water molecules. Their shapes, cage-maker numbers, and average radii are also discussed. About 13-14 of these ICs are face saturated, meaning that every edges are shared by two faces. The face-saturated ICs have the potential to act as precursors of hydrate nucleus because they can prevent the encaged methane from directly contacting other dissolved methane when an event of methane aggregation occurs. The complete cages, i.e., the ICs with zetaC=1, form only in the solutions with high methane concentration, and their occurrence probabilities are about 10(-6). Most of their shapes are different from the known hydrate cages, but we indeed observe a standard 5(12)6(2) hydrate cage. We do not find the expected DWC, and its occurrence probability is estimated to be far less than 10(-7). Additionally, the IC analysis proposed in this work is also very useful in other studies not only on the formation, dissociation, and structural transition of hydrates but also on the hydrophobic

  9. On the activation energy for the formation of a critical size water cluster in structure I and structure II gas hydrates

    OpenAIRE

    Høvring, Eirik

    2012-01-01

    Master's thesis in Petroleum engineering In the present thesis, experiments have been performed in order to study the activation energy for the formation of a stable, critical size water cluster in structure I and structure II gas hydrates. This activation energy represents an energy barrier for the nucleation process forming the required particle (nuclei) size to trigger macroscopic hydrate growth. The experiments were carried out in different laboratory high pressure cells, but of eq...

  10. On the activation energy for the formation of a critical size water cluster in structure I and structure II gas hydrates

    OpenAIRE

    Høvring, Eirik

    2012-01-01

    In the present thesis, experiments have been performed in order to study the activation energy for the formation of a stable, critical size water cluster in structure I and structure II gas hydrates. This activation energy represents an energy barrier for the nucleation process forming the required particle (nuclei) size to trigger macroscopic hydrate growth. The experiments were carried out in different laboratory high pressure cells, but of equal size and geometry. Studies were conducte...

  11. Effects of water quality, sanitation, handwashing, and nutritional interventions on diarrhoea and child growth in rural Bangladesh: a cluster randomised controlled trial.

    Science.gov (United States)

    Luby, Stephen P; Rahman, Mahbubur; Arnold, Benjamin F; Unicomb, Leanne; Ashraf, Sania; Winch, Peter J; Stewart, Christine P; Begum, Farzana; Hussain, Faruqe; Benjamin-Chung, Jade; Leontsini, Elli; Naser, Abu M; Parvez, Sarker M; Hubbard, Alan E; Lin, Audrie; Nizame, Fosiul A; Jannat, Kaniz; Ercumen, Ayse; Ram, Pavani K; Das, Kishor K; Abedin, Jaynal; Clasen, Thomas F; Dewey, Kathryn G; Fernald, Lia C; Null, Clair; Ahmed, Tahmeed; Colford, John M

    2018-03-01

    Diarrhoea and growth faltering in early childhood are associated with subsequent adverse outcomes. We aimed to assess whether water quality, sanitation, and handwashing interventions alone or combined with nutrition interventions reduced diarrhoea or growth faltering. The WASH Benefits Bangladesh cluster-randomised trial enrolled pregnant women from villages in rural Bangladesh and evaluated outcomes at 1-year and 2-years' follow-up. Pregnant women in geographically adjacent clusters were block-randomised to one of seven clusters: chlorinated drinking water (water); upgraded sanitation (sanitation); promotion of handwashing with soap (handwashing); combined water, sanitation, and handwashing; counselling on appropriate child nutrition plus lipid-based nutrient supplements (nutrition); combined water, sanitation, handwashing, and nutrition; and control (data collection only). Primary outcomes were caregiver-reported diarrhoea in the past 7 days among children who were in utero or younger than 3 years at enrolment and length-for-age Z score among children born to enrolled pregnant women. Masking was not possible for data collection, but analyses were masked. Analysis was by intention to treat. This trial is registered at ClinicalTrials.gov, number NCC01590095. Between May 31, 2012, and July 7, 2013, 5551 pregnant women in 720 clusters were randomly allocated to one of seven groups. 1382 women were assigned to the control group; 698 to water; 696 to sanitation; 688 to handwashing; 702 to water, sanitation, and handwashing; 699 to nutrition; and 686 to water, sanitation, handwashing, and nutrition. 331 (6%) women were lost to follow-up. Data on diarrhoea at year 1 or year 2 (combined) were available for 14 425 children (7331 in year 1, 7094 in year 2) and data on length-for-age Z score in year 2 were available for 4584 children (92% of living children were measured at year 2). All interventions had high adherence. Compared with a prevalence of 5·7% (200 of 3517

  12. Characterization and source apportionment of submicron aerosol with aerosol mass spectrometer during the PRIDE-PRD 2006 campaign

    Directory of Open Access Journals (Sweden)

    R. Xiao

    2011-07-01

    Full Text Available Size-resolved chemical compositions of non-refractory submicron aerosol were measured using an Aerodyne quadrupole aerosol mass spectrometer (Q-AMS at the rural site Back Garden (BG, located ~50 km northwest of Guangzhou in July 2006. This paper characterized the submicron aerosol particles of regional air pollution in Pearl River Delta (PRD in the southern China. Organics and sulfate dominated the submicron aerosol compositions, with average mass concentrations of 11.8 ± 8.4 μg m−3 and 13.5 ± 8.7 μg m−3, respectively. Unlike other air masses, the air masses originated from Southeast-South and passing through the PRD urban areas exhibited distinct bimodal size distribution characteristics for both organics and sulfate: the first mode peaked at vacuum aerodynamic diameters (Dva ∼200 nm and the second mode occurred at Dva from 300–700 nm. With the information from AMS, it was found from this study that the first mode of organics in PRD regional air masses was contributed by both secondary organic aerosol formation and combustion-related emissions, which is different from most findings in other urban areas (first mode of organics primarily from combustion-related emissions. The analysis of AMS mass spectra data by positive matrix factorization (PMF model identified three sources of submicron organic aerosol including hydrocarbon-like organic aerosol (HOA, low volatility oxygenated organic aerosol (LV-OOA and semi-volatile oxygenated organic aerosol (SV-OOA. The strong correlation between HOA and EC indicated primary combustion emissions as the major source of HOA while a close correlation between SV-OOA and semi-volatile secondary species nitrate as well as between LV-OOA and nonvolatile secondary species sulfate suggested secondary aerosol formation as the major source of SV-OOA and LV-OOA at the BG site. However, LV-OOA was more aged than SV-OOA as its spectra was highly

  13. Characterization and source apportionment of submicron aerosol with aerosol mass spectrometer during the PRIDE-PRD 2006 campaign

    Science.gov (United States)

    Xiao, R.; Takegawa, N.; Zheng, M.; Kondo, Y.; Miyazaki, Y.; Miyakawa, T.; Hu, M.; Shao, M.; Zeng, L.; Gong, Y.; Lu, K.; Deng, Z.; Zhao, Y.; Zhang, Y. H.

    2011-07-01

    Size-resolved chemical compositions of non-refractory submicron aerosol were measured using an Aerodyne quadrupole aerosol mass spectrometer (Q-AMS) at the rural site Back Garden (BG), located ~50 km northwest of Guangzhou in July 2006. This paper characterized the submicron aerosol particles of regional air pollution in Pearl River Delta (PRD) in the southern China. Organics and sulfate dominated the submicron aerosol compositions, with average mass concentrations of 11.8 ± 8.4 μg m-3 and 13.5 ± 8.7 μg m-3, respectively. Unlike other air masses, the air masses originated from Southeast-South and passing through the PRD urban areas exhibited distinct bimodal size distribution characteristics for both organics and sulfate: the first mode peaked at vacuum aerodynamic diameters (Dva) ∼200 nm and the second mode occurred at Dva from 300-700 nm. With the information from AMS, it was found from this study that the first mode of organics in PRD regional air masses was contributed by both secondary organic aerosol formation and combustion-related emissions, which is different from most findings in other urban areas (first mode of organics primarily from combustion-related emissions). The analysis of AMS mass spectra data by positive matrix factorization (PMF) model identified three sources of submicron organic aerosol including hydrocarbon-like organic aerosol (HOA), low volatility oxygenated organic aerosol (LV-OOA) and semi-volatile oxygenated organic aerosol (SV-OOA). The strong correlation between HOA and EC indicated primary combustion emissions as the major source of HOA while a close correlation between SV-OOA and semi-volatile secondary species nitrate as well as between LV-OOA and nonvolatile secondary species sulfate suggested secondary aerosol formation as the major source of SV-OOA and LV-OOA at the BG site. However, LV-OOA was more aged than SV-OOA as its spectra was highly correlated with the reference spectra of fulvic acid, an indicator of aged and

  14. Fabrication and characterization of submicron polymer waveguides by micro-transfer molding

    Energy Technology Data Exchange (ETDEWEB)

    Wu, Te-Wei [Iowa State Univ., Ames, IA (United States)

    2009-01-01

    Various methods exist for fabrication of micron and submicron sized waveguide structures. However, most of them include expensive and time consuming semiconductor fabrication techniques. An economical method for fabricating waveguide structures is introduced and demonstrated in this thesis. This method is established based on previously well-developed photonic crystal fabrication method called two-polymer microtransfer molding. The waveguide in this work functions by a coupler structure that diffracts the incident light into submicron polymer rods. The light is then guided through the rods. Characterization is done by collecting the light that has been guided through the waveguide and exits the end of these submicron polymer bars. The coupling and waveguiding capabilities are demonstrated using two light sources, a laser and white light.

  15. Submicron particles of Co, Ni and Co–Ni alloys

    Indian Academy of Sciences (India)

    Unknown

    Solid State Ionics 84 271. Ayyappan S, Gopalan R S, Subbanna G N and Rao C N R 1997. J. Mater. Res. 12 398. Bradley J S 1994 Clusters and colloids: From theory to appli- cations (eds) G Schmid (Weinheim: VCH) Ch. 1. Cullity B D 1972 Introduction to magnetic materials (Reading,. Massachusetts: Addison-Wesley).

  16. Oxygenated organic functional groups and their sources in single and submicron organic particles in MILAGRO 2006 campaign

    Directory of Open Access Journals (Sweden)

    S. Liu

    2009-09-01

    Full Text Available Fourier Transform Infrared (FTIR and X-ray Fluorescence (XRF were used to measure organic functional groups and elements of submicron particles collected during MILAGRO in March 2006 on three platforms: the Mexico City urban area (SIMAT, the high altitude site at 4010 m (Altzomoni, and the NCAR C130 aircraft. Scanning Transmission X-ray Microscopy (STXM and Near-Edge X-ray Absorption Fine Structure (NEXAFS were applied to single particle organic functional group abundance analysis of particles simultaneously collected at SIMAT and C130. Correlations of elemental concentrations showed different groups of source-related elements at SIMAT, Altzomoni, and C130, suggesting different processes affecting the air masses sampled at the three platforms. Cluster analysis resulted in seven distinct clusters of FTIR spectra, with the last three clusters consisting of spectra collected almost exclusively on the C130 platform, reflecting the variety of sources contributing to C130 samples. Positive Matrix Factorization (PMF of STXM-NEXAFS spectra identified three main factors representing soot, secondary, and biomass burning type spectra. PMF of FTIR spectra resulted in two fossil fuel combustion factors and one biomass burning factor, the former representative of source regions to the northeast and southwest of SIMAT. Alkane, carboxylic acid, amine, and alcohol functional groups were mainly associated with combustion related sources, while non-acid carbonyl groups were likely from biomass burning events. The majority of OM and O/C was attributed to combustion sources, although no distinction between direct emissions and atmospherically processed OM could be identified.

  17. Rural environment study for water from different sources in cluster of villages in Mehsana district of Gujarat.

    Science.gov (United States)

    Khatri, Nitasha; Tyagi, Sanjiv; Rawtani, Deepak

    2017-12-07

    Water pollution and water scarcity are major environmental issues in rural and urban areas. They lead to decline in the quality of water, especially drinking water. Proper qualitative assessment of water is thus necessary to ensure that the water consumed is potable. This study aims to analyze the physicochemical parameters in different sources of water in rural areas and assess the quality of water through a classification system based on BIS and CPCB standards. The classification method has defined water quality in six categories, viz., A, B, C, D, E, and F depending on the levels of physicochemical parameters in the water samples. The proposed classification system was applied to nine villages in Kadi Taluka, Mehsana district of Gujarat. The water samples were collected from borewells, lakes, Narmada Canal, and sewerage systems and were analyzed as per APHA and IS methods. It was observed that most of the physicochemical parameters of Narmada Canal and borewell water fell under class A, thus making them most suitable for drinking. Further, a health camp conducted at Karannagar village, Mehsana revealed no incidents of any waterborne diseases. However, there were certain incidents of kidney stones and joint pain in few villages due to high levels of TDS. Toxic metal analysis in all the water sources revealed low to undetectable concentration of toxic metals such as lead, arsenic, mercury, and cadmium in all the water sources. It is also recommended that the regular treatment of the Narmada Canal water be continued to maintain its excellent quality.

  18. Effects of water quality, sanitation, handwashing, and nutritional interventions on diarrhoea and child growth in rural Kenya: a cluster-randomised controlled trial.

    Science.gov (United States)

    Null, Clair; Stewart, Christine P; Pickering, Amy J; Dentz, Holly N; Arnold, Benjamin F; Arnold, Charles D; Benjamin-Chung, Jade; Clasen, Thomas; Dewey, Kathryn G; Fernald, Lia C H; Hubbard, Alan E; Kariger, Patricia; Lin, Audrie; Luby, Stephen P; Mertens, Andrew; Njenga, Sammy M; Nyambane, Geoffrey; Ram, Pavani K; Colford, John M

    2018-03-01

    Poor nutrition and exposure to faecal contamination are associated with diarrhoea and growth faltering, both of which have long-term consequences for child health. We aimed to assess whether water, sanitation, handwashing, and nutrition interventions reduced diarrhoea or growth faltering. The WASH Benefits cluster-randomised trial enrolled pregnant women from villages in rural Kenya and evaluated outcomes at 1 year and 2 years of follow-up. Geographically-adjacent clusters were block-randomised to active control (household visits to measure mid-upper-arm circumference), passive control (data collection only), or compound-level interventions including household visits to promote target behaviours: drinking chlorinated water (water); safe sanitation consisting of disposing faeces in an improved latrine (sanitation); handwashing with soap (handwashing); combined water, sanitation, and handwashing; counselling on appropriate maternal, infant, and young child feeding plus small-quantity lipid-based nutrient supplements from 6-24 months (nutrition); and combined water, sanitation, handwashing, and nutrition. Primary outcomes were caregiver-reported diarrhoea in the past 7 days and length-for-age Z score at year 2 in index children born to the enrolled pregnant women. Masking was not possible for data collection, but analyses were masked. Analysis was by intention to treat. This trial is registered with ClinicalTrials.gov, number NCT01704105. Between Nov 27, 2012, and May 21, 2014, 8246 women in 702 clusters were enrolled and randomly assigned an intervention or control group. 1919 women were assigned to the active control group; 938 to passive control; 904 to water; 892 to sanitation; 917 to handwashing; 912 to combined water, sanitation, and handwashing; 843 to nutrition; and 921 to combined water, sanitation, handwashing, and nutrition. Data on diarrhoea at year 1 or year 2 were available for 6494 children and data on length-for-age Z score in year 2 were available for

  19. Thermal, structural and morphological properties of High Density Polyethylene matrix composites reinforced with submicron agro silica particles and Titania particles

    Directory of Open Access Journals (Sweden)

    Oluyemi O. Daramola

    2017-07-01

    Full Text Available HDPE—based composites samples filled with 2, 4, 6, 8 and 10 wt.% submicron agro-waste silica particles extracted from rice husk ash (RHA at constant 0.3 wt.% Titania loading were prepared using rapra single screw extruder at temperature of 200–230 °C. The extrudates were compressed with a laboratory carver press at a temperature of 230 °C for 10 min under applied pressure of 0.2 kPa and water cooled at 20 °C min−1. Thermal, structural and morphological properties of the composites were studied. The results of the thermogravimetric analysis (TGA revealed that the composites with 10 wt.% SiO2 have the best maximum thermal degradation temperature of 438.73 °C. The crystal structure of neat HDPE, and the siliceous composites developed revealed two obvious diffractive peaks of about 21.3° and 23.7° corresponding to typical crystal plane (1 1 0 and (2 0 0 of orthorhombic phase respectively. The diffractive peaks do not shift with the addition of silica particles; this clearly indicates that the addition of silica particles did not exert much effect on the crystalline structure of HDPE. There is no much difference in the interplanar distance (d-value. Lamellar thickness (L of HDPE increases with the addition of silica particles, which implies that silica particles aid the formation of more perfect crystals. Scanning electron microscopy studies indicated that there were chains inter diffusion and entanglement between HDPE matrix and the silica particles at lower weight fraction (2–4 wt.% of submicron silica particles which resulted into homogeneous dispersion of the particles within the matrix.

  20. On the accuracy of the MB-pol many-body potential for water: Interaction energies, vibrational frequencies, and classical thermodynamic and dynamical properties from clusters to liquid water and ice

    Energy Technology Data Exchange (ETDEWEB)

    Reddy, Sandeep K.; Straight, Shelby C.; Bajaj, Pushp; Huy Pham, C.; Riera, Marc; Moberg, Daniel R.; Morales, Miguel A.; Knight, Chris; Götz, Andreas W.; Paesani, Francesco

    2016-11-21

    The MB-pol many-body potential has recently emerged as an accurate molecular model for water simulations from the gas to the condensed phase. In this study, the accuracy of MB-pol is systematically assessed across the three phases of water through extensive comparisons with experimental data and high-level ab initio calculations. Individual many-body contributions to the interaction energies as well as vibrational spectra of water clusters calculated with MB-pol are in excellent agreement with reference data obtained at the coupled cluster level. Several structural, thermodynamic, and dynamical properties of the liquid phase at atmospheric pressure are investigated through classical molecular dynamics simulations as a function of temperature. The structural properties of the liquid phase are in nearly quantitative agreement with X-ray diffraction data available over the temperature range from 268 to 368 K. The analysis of other thermodynamic and dynamical quantities emphasizes the importance of explicitly including nuclear quantum effects in the simulations, especially at low temperature, for a physically correct description of the properties of liquid water. Furthermore, both densities and lattice energies of several ice phases are also correctly reproduced by MB-pol. Following a recent study of DFT models for water, a score is assigned to each computed property, which demonstrates the high and, in many respects, unprecedented accuracy of MB-pol in representing all three phases of water. Published by AIP Publishing.

  1. Size-Dependent Photodynamic Anticancer Activity of Biocompatible Multifunctional Magnetic Submicron Particles in Prostate Cancer Cells

    Directory of Open Access Journals (Sweden)

    Kyong-Hoon Choi

    2016-09-01

    Full Text Available In this study, newly designed biocompatible multifunctional magnetic submicron particles (CoFe2O4-HPs-FAs of well-defined sizes (60, 133, 245, and 335 nm were fabricated for application as a photosensitizer delivery agent for photodynamic therapy in cancer cells. To provide selective targeting of cancer cells and destruction of cancer cell functionality, basic cobalt ferrite (CoFe2O4 particles were covalently bonded with a photosensitizer (PS, which comprises hematoporphyrin (HP, and folic acid (FA molecules. The magnetic properties of the CoFe2O4 particles were finely adjusted by controlling the size of the primary CoFe2O4 nanograins, and secondary superstructured composite particles were formed by aggregation of the nanograins. The prepared CoFe2O4-HP-FA exhibited high water solubility, good MR-imaging capacity, and biocompatibility without any in vitro cytotoxicity. In particular, our CoFe2O4-HP-FA exhibited remarkable photodynamic anticancer efficiency via induction of apoptotic death in PC-3 prostate cancer cells in a particle size- and concentration-dependent manner. This size-dependent effect was determined by the specific surface area of the particles because the number of HP molecules increased with decreasing size and increasing surface area. These results indicate that our CoFe2O4-HP-FA may be applicable for photodynamic therapy (PDT as a PS delivery material and a therapeutic agent for MR-imaging based PDT owing to their high saturation value for magnetization and superparamagnetism.

  2. Quantum chemical analysis of thermodynamics of 2D cluster formation of alkanes at the water/vapor interface in the presence of aliphatic alcohols.

    Science.gov (United States)

    Vysotsky, Yu B; Kartashynska, E S; Belyaeva, E A; Fainerman, V B; Vollhardt, D; Miller, R

    2015-11-21

    Using the quantum chemical semi-empirical PM3 method it is shown that aliphatic alcohols favor the spontaneous clusterization of vaporous alkanes at the water surface due to the change of adsorption from the barrier to non-barrier mechanism. A theoretical model of the non-barrier mechanism for monolayer formation is developed. In the framework of this model alcohols (or any other surfactants) act as 'floats', which interact with alkane molecules of the vapor phase using their hydrophobic part, whereas the hydrophilic part is immersed into the water phase. This results in a significant increase of contact effectiveness of alkanes with the interface during the adsorption and film formation. The obtained results are in good agreement with the existing experimental data. To test the model the thermodynamic and structural parameters of formation and clusterization are calculated for vaporous alkanes C(n)H(2n+2) (n(CH3) = 6-16) at the water surface in the presence of aliphatic alcohols C(n)H(2n+1)OH (n(OH) = 8-16) at 298 K. It is shown that the values of clusterization enthalpy, entropy and Gibbs' energy per one monomer of the cluster depend on the chain lengths of corresponding alcohols and alkanes, the alcohol molar fraction in the monolayers formed, and the shift of the alkane molecules with respect to the alcohol molecules Δn. Two possible competitive structures of mixed 2D film alkane-alcohol are considered: 2D films 1 with single alcohol molecules enclosed by alkane molecules (the alcohols do not form domains) and 2D films 2 that contain alcohol domains enclosed by alkane molecules. The formation of the alkane films of the first type is nearly independent of the surfactant type present at the interface, but depends on their molar fraction in the monolayer formed and the chain length of the compounds participating in the clusterization, whereas for the formation of the films of the second type the interaction between the hydrophilic parts of the surfactant is

  3. Star clusters

    NARCIS (Netherlands)

    Gieles, M.

    2006-01-01

    Star clusters are observed in almost every galaxy. In this thesis we address several fundamental problems concerning the formation, evolution and disruption of star clusters. From observations of (young) star clusters in the interacting galaxy M51, we found that clusters are formed in complexes of

  4. 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.

  5. Weighted Clustering

    DEFF Research Database (Denmark)

    Ackerman, Margareta; Ben-David, Shai; Branzei, Simina

    2012-01-01

    We investigate a natural generalization of the classical clustering problem, considering clustering tasks in which different instances may have different weights.We conduct the first extensive theoretical analysis on the influence of weighted data on standard clustering algorithms in both...... the partitional and hierarchical settings, characterizing the conditions under which algorithms react to weights. Extending a recent framework for clustering algorithm selection, we propose intuitive properties that would allow users to choose between clustering algorithms in the weighted setting and classify...

  6. Hand washing with soap and water together with behavioural recommendations prevents infections in common work environment: an open cluster-randomized trial.

    Science.gov (United States)

    Savolainen-Kopra, Carita; Haapakoski, Jaason; Peltola, Piia A; Ziegler, Thedi; Korpela, Terttu; Anttila, Pirjo; Amiryousefi, Ali; Huovinen, Pentti; Huvinen, Markku; Noronen, Heikki; Riikkala, Pia; Roivainen, Merja; Ruutu, Petri; Teirilä, Juha; Vartiainen, Erkki; Hovi, Tapani

    2012-01-16

    Hand hygiene is considered as an important means of infection control. We explored whether guided hand hygiene together with transmission-limiting behaviour reduces infection episodes and lost days of work in a common work environment in an open cluster-randomized 3-arm intervention trial. A total of 21 clusters (683 persons) were randomized to implement hand hygiene with soap and water (257 persons), with alcohol-based hand rub (202 persons), or to serve as a control (224 persons). Participants in both intervention arms also received standardized instructions on how to limit the transmission of infections. The intervention period (16 months) included the emergence of the 2009 influenza pandemic and the subsequent national hand hygiene campaign influencing also the control arm. In the total follow-up period there was a 6.7% reduction of infection episodes in the soap-and water arm (p = 0.04). Before the onset of the anti-pandemic campaign, a statistically significant (p = 0.002) difference in the mean occurrence of infection episodes was observed between the control (6.0 per year) and the soap-and-water arm (5.0 per year) but not between the control and the alcohol-rub arm (5.6 per year). Neither intervention had a decreasing effect on absence from work. We conclude that intensified hand hygiene using water and soap together with behavioural recommendations can reduce the occurrence of self-reported acute illnesses in common work environment. Surprisingly, the occurrence of reported sick leaves also increased in the soap-and water-arm. ClinicalTrials.gov: NCT00981877 The Finnish Work Environment Fund and the National Institute for Health and Welfare.

  7. Hand washing with soap and water together with behavioural recommendations prevents infections in common work environment: an open cluster-randomized trial

    Directory of Open Access Journals (Sweden)

    Savolainen-Kopra Carita

    2012-01-01

    Full Text Available Abstract Background Hand hygiene is considered as an important means of infection control. We explored whether guided hand hygiene together with transmission-limiting behaviour reduces infection episodes and lost days of work in a common work environment in an open cluster-randomized 3-arm intervention trial. Methods A total of 21 clusters (683 persons were randomized to implement hand hygiene with soap and water (257 persons, with alcohol-based hand rub (202 persons, or to serve as a control (224 persons. Participants in both intervention arms also received standardized instructions on how to limit the transmission of infections. The intervention period (16 months included the emergence of the 2009 influenza pandemic and the subsequent national hand hygiene campaign influencing also the control arm. Results In the total follow-up period there was a 6.7% reduction of infection episodes in the soap-and water arm (p = 0.04. Before the onset of the anti-pandemic campaign, a statistically significant (p = 0.002 difference in the mean occurrence of infection episodes was observed between the control (6.0 per year and the soap-and-water arm (5.0 per year but not between the control and the alcohol-rub arm (5.6 per year. Neither intervention had a decreasing effect on absence from work. Conclusions We conclude that intensified hand hygiene using water and soap together with behavioural recommendations can reduce the occurrence of self-reported acute illnesses in common work environment. Surprisingly, the occurrence of reported sick leaves also increased in the soap-and water-arm. Trial Registration ClinicalTrials.gov: NCT00981877 Source of funding The Finnish Work Environment Fund and the National Institute for Health and Welfare.

  8. The efficiency and stability of bubble formation by acoustic vaporization of submicron perfluorocarbon droplets

    NARCIS (Netherlands)

    Reznik, Nikita; Shpak, O.; Gelderblom, E.C.; Williams, Ross; de Jong, N.; Versluis, Andreas Michel; Burns, Peter N.

    2013-01-01

    Submicron droplets of liquid perfluorocarbon converted into microbubbles with applied ultrasound have been studied, for a number of years, as potential next generation extravascular ultrasound contrast agents. In this work, we conduct an initial ultra-high-speed optical imaging study to examine the

  9. Analysis and Design of Monolithic Inductors in Sub-micron CMOS

    DEFF Research Database (Denmark)

    Fallesen, Carsten; Jørgensen, Allan

    1997-01-01

    In the last few years the CMOS processes have gone into deep sub-micron channel lengths. This means that it is now possible to make GHz applications in CMOS. In analog GHz applications it is often necessary to have access to inductors. This report describes the development of a physical model of ...

  10. Submicron organic nanofiber devices with different anode-cathode materials: A simple approach

    DEFF Research Database (Denmark)

    Henrichsen, Henrik Hartmann; Sturm, Heinz; Bøggild, Peter

    2010-01-01

    The authors present a simple general method for simultaneously producing tens of submicron electrode gaps with different cathode and anode materials on top of nanofibers, nanowires, and nanotubes, with an optional gap size variation. Using this method, an ensemble of para-hexaphenylene (p6P...

  11. A Comprehensive Evaluation of Nanoparticle Tracking Analysis (NanoSight) for Characterization of Proteinaceous Submicron Particles

    NARCIS (Netherlands)

    Tian, X.; Nejadnik, M.R.; Baunsgaard, D.; Henriksen, A.; Rischel, C.; Jiskoot, W.

    2016-01-01

    Nanoparticle tracking analysis (NTA) has attracted great interest for application in the field of submicron particle characterization for biopharmaceuticals. It has the virtue of direct sample visualization and particle-by-particle tracking, but the complexity of method development has limited its

  12. Thermophoretic motion behavior of submicron particles in boundary-layer-separation flow around a droplet.

    Science.gov (United States)

    Wang, Ao; Song, Qiang; Ji, Bingqiang; Yao, Qiang

    2015-12-01

    As a key mechanism of submicron particle capture in wet deposition and wet scrubbing processes, thermophoresis is influenced by the flow and temperature fields. Three-dimensional direct numerical simulations were conducted to quantify the characteristics of the flow and temperature fields around a droplet at three droplet Reynolds numbers (Re) that correspond to three typical boundary-layer-separation flows (steady axisymmetric, steady plane-symmetric, and unsteady plane-symmetric flows). The thermophoretic motion of submicron particles was simulated in these cases. Numerical results show that the motion of submicron particles around the droplet and the deposition distribution exhibit different characteristics under three typical flow forms. The motion patterns of particles are dependent on their initial positions in the upstream and flow forms. The patterns of particle motion and deposition are diversified as Re increases. The particle motion pattern, initial position of captured particles, and capture efficiency change periodically, especially during periodic vortex shedding. The key effects of flow forms on particle motion are the shape and stability of the wake behind the droplet. The drag force of fluid and the thermophoretic force in the wake contribute jointly to the deposition of submicron particles after the boundary-layer separation around a droplet.

  13. Mountain pine beetle-killed lodgepole pine for the production of submicron lignocellulose fibrils

    Science.gov (United States)

    Ingrid Hoeger; Rolland Gleisner; Jose Negron; Orlando J. Rojas; J. Y. Zhu

    2014-01-01

    The elevated levels of tree mortality attributed to mountain pine beetle (MPB) (Dendroctonus ponderosae Hopkins) in western North American forests create forest management challenges. This investigation introduces the production of submicron or nanometer lignocellulose fibrils for value-added materials from the widely available resource represented by dead pines after...

  14. Water-soluble Mo3S4 clusters bearing hydroxypropyl diphosphine ligands: synthesis, crystal structure, aqueous speciation, and kinetics of substitution reactions.

    Science.gov (United States)

    Basallote, Manuel G; Fernández-Trujillo, M Jesús; Pino-Chamorro, Jose Ángel; Beltrán, Tomás F; Corao, Carolina; Llusar, Rosa; Sokolov, Maxim; Vicent, Cristian

    2012-06-18

    The [Mo(3)S(4)Cl(3)(dhprpe)(3)](+) (1(+)) cluster cation has been prepared by reaction between Mo(3)S(4)Cl(4)(PPh(3))(3) (solvent)(2) and the water-soluble 1,2-bis(bis(hydroxypropyl)phosphino)ethane (dhprpe, L) ligand. The crystal structure of [1](2)[Mo(6)Cl(14)] has been determined by X-ray diffraction methods and shows the typical incomplete cuboidal structure with a capping and three bridging sulfides. The octahedral coordination around each metal center is completed with a chlorine and two phosphorus atoms of the diphosphine ligand. Depending on the pH, the hydroxo group of the functionalized diphosphine can substitute the chloride ligands and coordinate to the cluster core to give new clusters with tridentate deprotonated dhprpe ligands of formula [Mo(3)S(4)(dhprpe-H)(3)](+) (2(+)). A detailed study based on stopped-flow, (31)P{(1)H} NMR, and electrospray ionization mass spectrometry techniques has been carried out to understand the behavior of acid-base equilibria and the kinetics of interconversion between the 1(+) and the 2(+) forms. Both conversion of 1(+) to 2(+) and its reverse process occur in a single kinetic step, so that reactions proceed at the three metal centers with statistically controlled kinetics. The values of the rate constants under different conditions are used to discuss on the mechanisms of opening and closing of the chelate rings with coordination or dissociation of chloride.

  15. Cluster management.

    Science.gov (United States)

    Katz, R

    1992-11-01

    Cluster management is a management model that fosters decentralization of management, develops leadership potential of staff, and creates ownership of unit-based goals. Unlike shared governance models, there is no formal structure created by committees and it is less threatening for managers. There are two parts to the cluster management model. One is the formation of cluster groups, consisting of all staff and facilitated by a cluster leader. The cluster groups function for communication and problem-solving. The second part of the cluster management model is the creation of task forces. These task forces are designed to work on short-term goals, usually in response to solving one of the unit's goals. Sometimes the task forces are used for quality improvement or system problems. Clusters are groups of not more than five or six staff members, facilitated by a cluster leader. A cluster is made up of individuals who work the same shift. For example, people with job titles who work days would be in a cluster. There would be registered nurses, licensed practical nurses, nursing assistants, and unit clerks in the cluster. The cluster leader is chosen by the manager based on certain criteria and is trained for this specialized role. The concept of cluster management, criteria for choosing leaders, training for leaders, using cluster groups to solve quality improvement issues, and the learning process necessary for manager support are described.

  16. Cluster-randomised controlled trials of individual and combined water, sanitation, hygiene and nutritional interventions in rural Bangladesh and Kenya: the WASH Benefits study design and rationale.

    Science.gov (United States)

    Arnold, Benjamin F; Null, Clair; Luby, Stephen P; Unicomb, Leanne; Stewart, Christine P; Dewey, Kathryn G; Ahmed, Tahmeed; Ashraf, Sania; Christensen, Garret; Clasen, Thomas; Dentz, Holly N; Fernald, Lia C H; Haque, Rashidul; Hubbard, Alan E; Kariger, Patricia; Leontsini, Elli; Lin, Audrie; Njenga, Sammy M; Pickering, Amy J; Ram, Pavani K; Tofail, Fahmida; Winch, Peter J; Colford, John M

    2013-08-30

    Enteric infections are common during the first years of life in low-income countries and contribute to growth faltering with long-term impairment of health and development. Water quality, sanitation, handwashing and nutritional interventions can independently reduce enteric infections and growth faltering. There is little evidence that directly compares the effects of these individual and combined interventions on diarrhoea and growth when delivered to infants and young children. The objective of the WASH Benefits study is to help fill this knowledge gap. WASH Benefits includes two cluster-randomised trials to assess improvements in water quality, sanitation, handwashing and child nutrition-alone and in combination-to rural households with pregnant women in Kenya and Bangladesh. Geographically matched clusters (groups of household compounds in Bangladesh and villages in Kenya) will be randomised to one of six intervention arms or control. Intervention arms include water quality, sanitation, handwashing, nutrition, combined water+sanitation+handwashing (WSH) and WSH+nutrition. The studies will enrol newborn children (N=5760 in Bangladesh and N=8000 in Kenya) and measure outcomes at 12 and 24 months after intervention delivery. Primary outcomes include child length-for-age Z-scores and caregiver-reported diarrhoea. Secondary outcomes include stunting prevalence, markers of environmental enteropathy and child development scores (verbal, motor and personal/social). We will estimate unadjusted and adjusted intention-to-treat effects using semiparametric estimators and permutation tests. Study protocols have been reviewed and approved by human subjects review boards at the University of California, Berkeley, Stanford University, the International Centre for Diarrheal Disease Research, Bangladesh, the Kenya Medical Research Institute, and Innovations for Poverty Action. Independent data safety monitoring boards in each country oversee the trials. This study is funded by a

  17. Household trends in access to improved water sources and sanitation facilities in Vietnam and associated factors: findings from the Multiple Indicator Cluster Surveys, 2000-2011.

    Science.gov (United States)

    Tuyet-Hanh, Tran Thi; Lee, Jong-Koo; Oh, Juhwan; Van Minh, Hoang; Ou Lee, Chul; Hoan, Le Thi; Nam, You-Seon; Long, Tran Khanh

    2016-01-01

    Despite progress made by the Millennium Development Goal (MDG) number 7.C, Vietnam still faces challenges with regard to the provision of access to safe drinking water and basic sanitation. This paper describes household trends in access to improved water sources and sanitation facilities separately, and analyses factors associated with access to improved water sources and sanitation facilities in combination. Secondary data from the Vietnam Multiple Indicator Cluster Survey in 2000, 2006, and 2011 were analyzed. Descriptive statistics and tests of significance describe trends over time in access to water and sanitation by location, demographic and socio-economic factors. Binary logistic regressions (2000, 2006, and 2011) describe associations between access to water and sanitation, and geographic, demographic, and socio-economic factors. There have been some outstanding developments in access to improved water sources and sanitation facilities from 2000 to 2011. In 2011, the proportion of households with access to improved water sources and sanitation facilities reached 90% and 77%, respectively, meeting the 2015 MDG targets for safe drinking water and basic sanitation set at 88% and 75%, respectively. However, despite these achievements, in 2011, only 74% of households overall had access to combined improved drinking water and sanitation facilities. There were also stark differences between regions. In 2011, only 47% of households had access to both improved water and sanitation facilities in the Mekong River Delta compared with 94% in the Red River Delta. In 2011, households in urban compared to rural areas were more than twice as likely (odds ratio [OR]: 2.2; 95% confidence interval [CI]: 1.9-2.5) to have access to improved water and sanitation facilities in combination, and households in the highest compared with the lowest wealth quintile were over 40 times more likely (OR: 42.3; 95% CI: 29.8-60.0). More efforts are required to increase household access to

  18. G 10.472+0.027: An Extreme Water Maser Outflow Associated with a Massive Protostellar Cluster

    Science.gov (United States)

    Titmarsh, A. M.; Ellingsen, S. P.; Breen, S. L.; Caswell, J. L.; Voronkov, M. A.

    2013-09-01

    An Australia Telescope Compact Array search for 22 GHz water masers toward 6.7 GHz class II methanol masers detected in the Methanol Multibeam survey has resulted in the detection of extremely high-velocity emission from one of the sources. The water maser emission associated with this young stellar object covers a velocity span of nearly 300 km s-1. The highest velocity water maser emission is redshifted from the systemic velocity by 250 km s-1, which is a new record for high-mass star formation regions. The maser is associated with a very young late O, or early B star, which may still be actively accreting matter (and driving the extreme outflow). If that is the case, future observations of the kinematics of this water maser will provide a unique probe of accretion processes in the highest mass young stellar objects and test models of water maser formation.

  19. G 10.472+0.027: AN EXTREME WATER MASER OUTFLOW ASSOCIATED WITH A MASSIVE PROTOSTELLAR CLUSTER

    Energy Technology Data Exchange (ETDEWEB)

    Titmarsh, A. M.; Ellingsen, S. P. [School of Mathematics and Physics, University of Tasmania, Hobart, Tasmania (Australia); Breen, S. L.; Caswell, J. L.; Voronkov, M. A. [CSIRO Astronomy and Space Science, Australia Telescope National Facility, P.O. Box 76 Epping, NSW 1710 (Australia)

    2013-09-20

    An Australia Telescope Compact Array search for 22 GHz water masers toward 6.7 GHz class II methanol masers detected in the Methanol Multibeam survey has resulted in the detection of extremely high-velocity emission from one of the sources. The water maser emission associated with this young stellar object covers a velocity span of nearly 300 km s{sup –1}. The highest velocity water maser emission is redshifted from the systemic velocity by 250 km s{sup –1}, which is a new record for high-mass star formation regions. The maser is associated with a very young late O, or early B star, which may still be actively accreting matter (and driving the extreme outflow). If that is the case, future observations of the kinematics of this water maser will provide a unique probe of accretion processes in the highest mass young stellar objects and test models of water maser formation.

  20. Cluster Headache

    Science.gov (United States)

    ... re at risk of cluster headache. A family history. Having a parent or sibling who has had cluster headache might increase your risk. By Mayo Clinic Staff . Mayo Clinic Footer Legal Conditions and Terms ...

  1. Cluster Headache

    OpenAIRE

    Bergseng, Marta Næss

    1985-01-01

    Cluster headache is the most severe primary headache with recurrent pain attacks described as worse than giving birth. The aim of this paper was to make an overview of current knowledge on cluster headache with a focus on pathophysiology and treatment. This paper presents hypotheses of cluster headache pathophysiology, current treatment options and possible future therapy approaches. For years, the hypothalamus was regarded as the key structure in cluster headache, but is now thought to be pa...

  2. IMPACT OF AEROSOL LIQUID WATER ON SECONDARY ORGANIC AEROSOL YIELDS OF IRRADIATED TOLUENE/PROPYLENE/NOX/(NH4)2SO4/AIR MIXUTRES

    Science.gov (United States)

    Laboratory experiments were conducted to assess whether the presence of liquid water on pre-existing submicron ammonium sulfate aerosols affects yields of condensible organic compounds. Toluene/propylene/NOX/air mixtures were irradiated in the presence of submicron ammonium su...

  3. Cooperative protein structural dynamics of homodimeric hemoglobin linked to water cluster at subunit interface revealed by time-resolved X-ray solution scattering

    Directory of Open Access Journals (Sweden)

    Jong Goo Kim

    2016-03-01

    Full Text Available Homodimeric hemoglobin (HbI consisting of two subunits is a good model system for investigating the allosteric structural transition as it exhibits cooperativity in ligand binding. In this work, as an effort to extend our previous study on wild-type and F97Y mutant HbI, we investigate structural dynamics of a mutant HbI in solution to examine the role of well-organized interfacial water cluster, which has been known to mediate intersubunit communication in HbI. In the T72V mutant of HbI, the interfacial water cluster in the T state is perturbed due to the lack of Thr72, resulting in two less interfacial water molecules than in wild-type HbI. By performing picosecond time-resolved X-ray solution scattering experiment and kinetic analysis on the T72V mutant, we identify three structurally distinct intermediates (I1, I2, and I3 and show that the kinetics of the T72V mutant are well described by the same kinetic model used for wild-type and F97Y HbI, which involves biphasic kinetics, geminate recombination, and bimolecular CO recombination. The optimized kinetic model shows that the R-T transition and bimolecular CO recombination are faster in the T72V mutant than in the wild type. From structural analysis using species-associated difference scattering curves for the intermediates, we find that the T-like deoxy I3 intermediate in solution has a different structure from deoxy HbI in crystal. In addition, we extract detailed structural parameters of the intermediates such as E-F distance, intersubunit rotation angle, and heme-heme distance. By comparing the structures of protein intermediates in wild-type HbI and the T72V mutant, we reveal how the perturbation in the interfacial water cluster affects the kinetics and structures of reaction intermediates of HbI.

  4. Meaningful Clusters

    Energy Technology Data Exchange (ETDEWEB)

    Sanfilippo, Antonio P.; Calapristi, Augustin J.; Crow, Vernon L.; Hetzler, Elizabeth G.; Turner, Alan E.

    2004-05-26

    We present an approach to the disambiguation of cluster labels that capitalizes on the notion of semantic similarity to assign WordNet senses to cluster labels. The approach provides interesting insights on how document clustering can provide the basis for developing a novel approach to word sense disambiguation.

  5. G10.472+0.027: An Extreme water maser outflow associated with a Massive Protostellar Cluster

    OpenAIRE

    Titmarsh, A. M.; Ellingsen, S. P.; Breen, S. L.; Caswell, J. L.; Voronkov, M. A.

    2013-01-01

    An Australia Telescope Compact Array search for 22 GHz water masers towards 6.7 GHz class II methanol masers detected in the Methanol Multibeam (MMB) survey has resulted in the detection of extremely high velocity emission from one of the sources. The water maser emission associated with this young stellar object covers a velocity span of nearly 300 km/s. The highest velocity water maser emission is red-shifted from the systemic velocity by 250 km/s, which is a new record for high-mass star f...

  6. Dependence of the Internal Structure on Water/Particle Volume Ratio in an Amphiphilic Janus Particle-Water-Oil Ternary System: From Micelle-like Clusters to Emulsions of Spherical Droplets.

    Science.gov (United States)

    Noguchi, Tomohiro G; Iwashita, Yasutaka; Kimura, Yasuyuki

    2017-01-31

    Amphiphilic Janus particles (AJP), composed of hydrophilic and hydrophobic hemispheres, are one of the simplest anisotropic colloids, and they exhibit higher surface activities than particles with homogeneous surface properties. Consequently, a ternary system of AJP, water, and oil can form extremely stable Pickering emulsions, with internal structures that depend on the Janus structure of the particles and the system composition. However, the detail of these structures has not been fully explored, especially for the composition range where the amount of the minority liquid phase and AJP are comparable, where one would expect the Janus characteristics to be directly reflected. In this study, we varied the volume ratio of the particles and the minority liquid phase, water, by 2 orders of magnitude around the comparable composition range, and observed the resultant structures at the resolution of the individual particle dimensions by optical microscopy. When the volume ratio of water is smaller than that of the Janus particles, capillary interactions between the hydrophilic hemispheres of the particles induce micelle-like clusters in which the hydrophilic sides of the particles face inward. With increasing water content, these clusters grow into a rodlike morphology. When the water volume exceeds that of the particles, the structure transforms into an emulsion state composed of spherical droplets, colloidosomes, because of the surface activity of particles at the liquid-liquid interface. Thus, we found that a change in volume fraction alters the mechanism of structure formation in the ternary system, and large resulting morphological changes in the self-assembled structures reflect the anisotropy of the particles. The self-assembly shows essential commonalities with that in microemulsions of surfactant molecules, however the AJP system is stabilized only kinetically. Analysis of the dependence of the emulsion droplet size on composition shows that almost all the

  7. Cold Spray Coating of Submicronic Ceramic Particles on Poly(vinyl alcohol) in Dry and Hydrogel States

    Science.gov (United States)

    Moreau, David; Borit, François; Corté, Laurent; Guipont, Vincent

    2017-06-01

    We report an approach using cold spray technology to coat poly(vinyl alcohol) (PVA) in polymer and hydrogel states with hydroxyapatite (HA). Using porous aggregated HA powder, we hypothesized that fragmentation of the powder upon cold spray could lead to formation of a ceramic coating on the surface of the PVA substrate. However, direct spraying of this powder led to complete destruction of the swollen PVA hydrogel substrate. As an alternative, HA coatings were successfully produced by spraying onto dry PVA substrates prior to swelling in water. Dense homogeneous HA coatings composed of submicron particles were obtained using rather low-energy spraying parameters (temperature 200-250 °C, pressure 1-3 MPa). Coated PVA substrates could swell in water without removal of the ceramic layer to form HA-coated hydrogels. Microscopic observations and in situ measurements were used to explain how local heating and impact of sprayed aggregates induced surface roughening and strong binding of HA particles to the molten PVA substrate. Such an approach could lead to design of ceramic coatings whose roughness and crystallinity can be finely adjusted to improve interfacing with biological tissues.

  8. Molecular epidemiology of Aspergillus fumigatus isolates recovered from water, air, and patients shows two clusters of genetically distinct strains.

    NARCIS (Netherlands)

    Warris, A.; Klaassen, C.H.W.; Meis, J.F.G.M.; Ruiter, M.T. de; Valk, H.A. de; Abrahamsen, T.G.; Gaustad, P.; Verweij, P.E.

    2003-01-01

    There has been an increase in data suggesting that besides air, hospital water is a potential source of transmission of filamentous fungi, and in particular Aspergillus fumigatus. Molecular characterization of environmental and clinical A. fumigatus isolates, collected prospectively during an

  9. Osmosis and pervaporation in polyimide submicron microfluidic channel structures

    NARCIS (Netherlands)

    Eijkel, Jan C.T.; Bomer, Johan G.; van den Berg, Albert

    2005-01-01

    Osmosis and pervaporation of water through the roof of all-polyimide channels of 500 nm height is described. The phenomena cause both a liquid flow in the channels and a concentration change of dissolved salt. Both effects are amplified due to the thin channel roof and the small channel height.

  10. Aerosols in the tropical and subtropical UT/LS: in-situ measurements of submicron particle abundance and volatility

    Directory of Open Access Journals (Sweden)

    S. Borrmann

    2010-06-01

    Full Text Available Processes occurring in the tropical upper troposphere (UT, the Tropical Transition Layer (TTL, and the lower stratosphere (LS are of importance for the global climate, for stratospheric dynamics and air chemistry, and for their influence on the global distribution of water vapour, trace gases and aerosols. In this contribution we present aerosol and trace gas (in-situ measurements from the tropical UT/LS over Southern Brazil, Northern Australia, and West Africa. The instruments were operated on board of the Russian high altitude research aircraft M-55 "Geophysica" and the DLR Falcon-20 during the campaigns TROCCINOX (Araçatuba, Brazil, February 2005, SCOUT-O3 (Darwin, Australia, December 2005, and SCOUT-AMMA (Ouagadougou, Burkina Faso, August 2006. The data cover submicron particle number densities and volatility from the COndensation PArticle counting System (COPAS, as well as relevant trace gases like N2O, ozone, and CO. We use these trace gas measurements to place the aerosol data into a broader atmospheric context. Also a juxtaposition of the submicron particle data with previous measurements over Costa Rica and other tropical locations between 1999 and 2007 (NASA DC-8 and NASA WB-57F is provided. The submicron particle number densities, as a function of altitude, were found to be remarkably constant in the tropical UT/LS altitude band for the two decades after 1987. Thus, a parameterisation suitable for models can be extracted from these measurements. Compared to the average levels in the period between 1987 and 2007 a slight increase of particle abundances was found for 2005/2006 at altitudes with potential temperatures, Θ, above 430 K. The origins of this increase are unknown except for increases measured during SCOUT-AMMA. Here the eruption of the Soufrière Hills volcano in the Caribbean caused elevated particle mixing ratios. The vertical profiles from Northern hemispheric mid-latitudes between 1999 and 2006 also are

  11. Characterization of size, morphology and elemental composition of nano-, submicron, and micron particles of street dust separated using field-flow fractionation in a rotating coiled column.

    Science.gov (United States)

    Fedotov, Petr S; Ermolin, Mikhail S; Karandashev, Vasily K; Ladonin, Dmitry V

    2014-12-01

    For the first time, nano- and submicron particles of street dust have been separated, weighted, and analyzed. A novel technique, sedimentation field-flow fractionation in a rotating coiled column, was applied to the fractionation of dust samples with water being used as a carrier fluid. The size and morphology of particles in the separated fractions were characterized by electronic microscopy before digestion and the determination of the concentration of elements by ICP-AES and ICP-MS. The elements that may be of anthropogenic origin (Zn, Cr, Ni, Cu, Cd, Sn, Pb) were found to concentrate mainly in particles present only about 0.1 mass% of the sample they are of special concern due to their increased mobility and ability to penetrate into the deepest alveolar area of the lungs. For rare earth elements (La, Ce, Pr, Nd, Sm) that are evidently of natural source and may be found in soil minerals, in contrary, higher concentrations were observed in large particles (10-100 μm). Sc was an exception that needs further studies. The proposed approach to the fractionation and analysis of nano-, submicron, and micron particles can be a powerful tool for risk assessment related to toxic elements in dust, ash, and other particulate environmental samples. Copyright © 2014 Elsevier B.V. All rights reserved.

  12. Influence of locational states of submicron fibers added into matrix on mechanical properties of plain-woven Carbon Fiber Composite

    National Research Council Canada - National Science Library

    Soichiro Kumamoto; Kazuya Okubo; Toru Fujii

    2016-01-01

    The aim of this study was to show the influence of locational states of submicron fibers added into epoxy matrix on mechanical properties of modified plane-woven carbon fiber reinforced plastic (CFRP...

  13. About the Clusters Program

    Science.gov (United States)

    The Environmental Technology Innovation Clusters Program advises cluster organizations, encourages collaboration between clusters, tracks U.S. environmental technology clusters, and connects EPA programs to cluster needs.

  14. Moment expansion approach to calculate impact ionization rate in submicron silicon devices

    Science.gov (United States)

    Sonoda, Ken-ichiro; Yamaji, Mitsuru; Taniguchi, Kenji; Hamaguchi, Chihiro; Dunham, Scott T.

    1996-11-01

    A method to calculate the impact ionization rate in submicron silicon devices is developed using both an average energy and an average square energy of electrons. The method consists of an impact ionization model formulated with the average energy and conservation equations for the average square energy in the framework of an energy transport model. Parameters for the transport equations are extracted in such a way that calculated moments based on these equations match Monte Carlo simulation results. The impact ionization generation rate in an n+nn+ structure calculated with this method agrees well with the results obtained from Monte Carlo simulation. The new method is also applied to a submicron n-MOSFET. The calculated distribution of the generation rate is found to be quite different from the results based on a conventional method.

  15. The surface characterisation and comparison of two potential sub-micron, sugar bulking excipients for use in low-dose, suspension formulations in metered dose inhalers.

    Science.gov (United States)

    James, Jeff; Crean, Barry; Davies, Martyn; Toon, Richard; Jinks, Phil; Roberts, Clive J

    2008-09-01

    This study compares the surface characteristics and surface energetics of two potential bulking excipients, anhydrous sub-micron alpha-lactose and sub-micron sucrose, for use with low-dose, suspension formulations in pressurised metered dose inhalers (pMDIs). Both sub-micron bulking excipients are processed from parent materials (alpha-lactose monohydrate/alpha-lactose monohydrate and silk grade sucrose, respectively) so the surface characteristics of each material were determined and compared. Additionally, the surface energetics and adhesive interactions between each sub-micron bulking excipient and some chosen active pharmaceutical ingredients (APIs) used in pMDI formulations were also determined. From this data, it was possible to predict the potential degree of interaction between the APIs and each sub-micron bulking excipient, thus determining suitable API-excipient combinations for pMDI formulation optimisation. Salmon calcitonin was also investigated as a potential API due to the current interest in, and the potential low-dose requirements for, the pulmonary delivery of proteins. The size and morphology of each sub-micron excipient (and parent materials) were determined using scanning electron microscopy (SEM) and the crystalline nature of each sub-micron excipient and parent material was assessed using X-ray diffraction (XRD). The surface chemistry of each sub-micron excipient was analysed using X-ray photoelectron spectroscopy (XPS). The surface energies of each sub-micron excipient, along with their respective parent materials and any intermediates, were determined using two techniques. The surface energies of these materials were determined via (a) single particle adhesive interactions using atomic force microscopy (AFM) and (b) 'bulk' material surface interactions using contact angle measurements (CA). From the CA data, it was possible to calculate the theoretical work of adhesion values for each API-excipient interaction using the surface component

  16. Effective Use of Focused Ion Beam (FIB) in Investigating Fundamental Mechanical Properties of Metals at the Sub-Micron Scale

    OpenAIRE

    Greer, Julia R.

    2006-01-01

    Recent advances in the 2-beam focused ion beams technology (FIB) have enabled researchers to not only perform high-precision nanolithography and micro-machining, but also to apply these novel fabrication techniques to investigating a broad range of materials' properties at the submicron and nano-scales. In our work, the FIB is utilized in manufacturing of sub-micron cylinders, or nano-pillars, as well as of TEM cross-sections to directly investigate plasticity of metals at thes...

  17. The SAMPL5 challenge for embedded-cluster integral equation theory: solvation free energies, aqueous p$K_a$, and cyclohexane–water log D

    CERN Document Server

    Tielker, Nicolas; Heil, Jochen; Kloss, Thomas; Ehrhart, Sebastian; Güssregen, Stefan; Schmidt, K. Friedemann; Kast, Stefan M.

    2016-01-01

    We predict cyclohexane–water distribution coefficients (log D7.4) for drug-like molecules taken from the SAMPL5 blind prediction challenge by the “embedded cluster reference interaction site model” (EC-RISM) integral equation theory. This task involves the coupled problem of predicting both partition coefficients (log P) of neutral species between the solvents and aqueous acidity constants (pKa) in order to account for a change of protonation states. The first issue is addressed by calibrating an EC-RISM-based model for solvation free energies derived from the “Minnesota Solvation Database” (MNSOL) for both water and cyclohexane utilizing a correction based on the partial molar volume, yielding a root mean square error (RMSE) of 2.4 kcal mol−1 for water and 0.8–0.9 kcal mol−1 for cyclohexane depending on the parametrization. The second one is treated by employing on one hand an empirical pKa model (MoKa) and, on the other hand, an EC-RISM-derived regression of published acidity constants (RMSE...

  18. Pilot Cluster Randomized Controlled Trials to Evaluate Adoption of Water, Sanitation, and Hygiene Interventions and Their Combination in Rural Western Kenya

    Science.gov (United States)

    Christensen, Garret; Dentz, Holly N.; Pickering, Amy J.; Bourdier, Tomoé; Arnold, Benjamin F.; Colford, John M.; Null, Clair

    2015-01-01

    In preparation for a larger trial, the Water, Sanitation, and Hygiene (WASH) Benefits pilot study enrolled 72 villages and 499 subjects in two closely related randomized trials of WASH interventions in rural western Kenya. Intervention households received hardware and promotion for one of the following: water treatment, sanitation and latrine improvements, handwashing with soap, or the combination of all three. Interventions were clustered by village. A follow-up survey was conducted 4 months after intervention delivery to assess uptake. Intervention households were significantly more likely than controls to have chlorinated stored water (36–60 percentage point increases), covers over latrine drop holes (55–75 percentage point increases), less stool visible on latrine floors (16–47 percentage point reductions), and a place for handwashing (71–85 percentage point increases) with soap available (49–66 percentage point increases). The high uptake in all arms shows that combined interventions can achieve high short-term adoption rates if well-designed. PMID:25422394

  19. Comprehensive investigation of the dynamics of micron and submicron lunar ejecta in heliocentric space

    Energy Technology Data Exchange (ETDEWEB)

    Hargrave, A.D.

    1984-01-01

    The forces which act on micron and submicron dust particles in interplanetary space are studied in detail. Particular attention is given to Mie scattering theory as it applies to the calculation of the force due to radiation pressure. All of the forces are integrated into a computer model to study the heliocentric orbits of lunar ejecta. It is shown that lunar ejecta contribute to a geocentric dust cloud, as well as to a heliocentric dust belt.

  20. The Effect of Improved Water Supply on Diarrhea Prevalence of Children under Five in the Volta Region of Ghana: A Cluster-Randomized Controlled Trial

    Directory of Open Access Journals (Sweden)

    Seungman Cha

    2015-09-01

    Full Text Available Although a number of studies have been conducted to explore the effect of water quality improvement, the majority of them have focused mainly on point-of-use water treatment, and the studies investigating the effect of improved water supply have been based on observational or inadequately randomized trials. We report the results of a matched cluster randomized trial investigating the effect of improved water supply on diarrheal prevalence of children under five living in rural areas of the Volta Region in Ghana. We compared the diarrheal prevalence of 305 children in 10 communities of intervention with 302 children in 10 matched communities with no intervention (October 2012 to February 2014. A modified Poisson regression was used to estimate the prevalence ratio. An intention-to-treat analysis was undertaken. The crude prevalence ratio of diarrhea in the intervention compared with the control communities was 0.85 (95% CI 0.74–0.97 for Krachi West, 0.96 (0.87–1.05 for Krachi East, and 0.91 (0.83–0.98 for both districts. Sanitation was adjusted for in the model to remove the bias due to residual imbalance since it was not balanced even after randomization. The adjusted prevalence ratio was 0.82 (95% CI 0.71–0.96 for Krachi West, 0.95 (0.86–1.04 for Krachi East, and 0.89 (0.82–0.97 for both districts. This study provides a basis for a better approach to water quality interventions.

  1. Separation of submicron particles from biofuel combustion with flue gas condensation or wet condensing electrostatic precipitator. Analysis of possibilities; Avskiljning av submikrona partiklar vid biobraenslefoerbraenning med roekgaskondensering eller kondenserande vaata elfilter. Analys av moejligheterna

    Energy Technology Data Exchange (ETDEWEB)

    Roennbaeck, Marie; Gustavsson, Lennart [Swedish National Testing and Research Inst., Boraas (Sweden)

    2006-11-15

    Dust particles in flue gas larger than 1 {mu}m are well separated by conventional techniques, while submicron particles are poorly separated. As the use of biofuels with high ash content is increasing, as well as knowledge about negative health effects from inhalation of submicron particles, the interest for reduction of emissions of submicron particles will probably increase. The aim of this project is to investigate possible techniques for separation of submicron particles during flue gas condensation through modification of conventional technique, or with available techniques not usually used with combustion of biofuels, e.g. a wet electrostatic precipitator. Mechanisms for separation of dust particles are briefly described. Cyclones separates particles larger than about 1 {mu}m. Fabric filters separates all particles sizes, but the efficiency reduces as the size reduces. In flue gas condensers and scrubbers the speed and size of water droplets are important for the reduction efficiency. Dry electrostatic precipitators work for all particle sizes, but with reduced efficiency for sizes between 0.1 and 3 {mu}m. Wet electrostatic precipitators separates submicron particles much better. One reason for this is that the potential between the electrodes can be higher. Among conventional flue gas condensers and scrubbers there are two types that, properly designed, can separate submicron particles, namely 'type venturi scrubbers', i.e. a scrubber where a high flue gas velocity is used to form many, small water droplets by friction forces in a nozzle, and 'type scrubber with nozzles', i.e. a scrubber where nozzles supply droplets to the flue gas. For a scrubber with nozzles, the falling velocity of the droplets must be lower and the size smaller than is common today. Also the wet electrostatic precipitator separates submicron particles with high efficiency. They are used today mainly for problematic particles, e.g. sticky or corrosive ones, or for

  2. Combining lead isotopes and cluster analysis to distinguish the Guarani and Serra Geral Aquifer Systems and contaminated waters in a highly industrialized area in Southern Brazil.

    Science.gov (United States)

    Kuhn, Isadora Aumond; Roisenberg, Ari

    2017-10-01

    The Rio dos Sinos Watershed area is located at the Middle-West region of the Rio Grande do Sul State, Southern Brazil, along thirty two municipalities and affecting 1.5 million inhabitants and many important industrial centers. Three main aquifers are recognized in the study area: the unconfined-fractured Serra Geral Aquifer System, the porous Guarani Aquifer System, and the Permian Aquitard. This study aims to understand groundwater, surface water and human activity interactions in the Rio dos Sinos Watershed, evaluating the application of stable lead isotopic ratios analyzed for this propose. Thirty six groundwater samples, 8 surface water samples and 5 liquid effluents of tanneries and landfills samples were measured using a Thermal Ionization Mass Spectrometer Thermo-Finnigan and a Neptune Multi-Collector Inductively Coupled Plasma Mass Spectrometer. Groundwater isotopic ratios have a wider range compared to the surface water, with less radiogenic averages 208Pb/204Pb = 38.1837 vs 38.4050 (standard deviation = 0.2921 vs 0.1343) and 206Pb/204Pb = 18.2947 vs 18.4766 (standard deviation = 0.2215 vs 0.1059), respectively. Industrial liquid effluents (tanneries and industrial landfill) have averages 208Pb/204Pb = 38.1956 and 206Pb/204Pb = 18.3169, distinct from effluent samples of domestic sanitary landfill (averages 208Pb/204Pb = 38.2353 and 206Pb/204Pb = 18.6607). Hierarchical cluster analysis led to distinguish six groups of groundwater, representing the three aquifers that occur in the area, two clusters suggesting groundwater mixtures and one demonstrating a highly contaminated groundwater. By analyzing the cluster results and wells' stratigraphic profiles it was possible to distinguish the different aquifers in the area. The Serra Geral Aquifer System has 206Pb/204Pb ratios between 18.4718 and 18.7089; 207Pb/204Pb between 15.6692 and 15.6777; 208Pb/204Pb between 38.6826 and 38.7616; 207Pb/206Pb between 0.8372 and 0.8623; 208Pb/206Pb between 2

  3. Assessment of Sub-Micron Particles by Exploiting Charge Differences with Dielectrophoresis

    Directory of Open Access Journals (Sweden)

    Maria F. Romero-Creel

    2017-08-01

    Full Text Available The analysis, separation, and enrichment of submicron particles are critical steps in many applications, ranging from bio-sensing to disease diagnostics. Microfluidic electrokinetic techniques, such as dielectrophoresis (DEP have proved to be excellent platforms for assessment of submicron particles. DEP is the motion of polarizable particles under the presence of a non-uniform electric field. In this work, the polarization and dielectrophoretic behavior of polystyrene particles with diameters ranging for 100 nm to 1 μm were studied employing microchannels for insulator based DEP (iDEP and low frequency (<1000 Hz AC and DC electric potentials. In particular, the effects of particle surface charge, in terms of magnitude and type of functionalization, were examined. It was found that the magnitude of particle surface charge has a significant impact on the polarization and dielectrophoretic response of the particles, allowing for successful particle assessment. Traditionally, charge differences are exploited employing electrophoretic techniques and particle separation is achieved by differential migration. The present study demonstrates that differences in the particle’s surface charge can also be exploited by means of iDEP; and that distinct types of nanoparticles can be identified by their polarization and dielectrophoretic behavior. These findings open the possibility for iDEP to be employed as a technique for the analysis of submicron biological particles, where subtle differences in surface charge could allow for rapid particle identification and separation.

  4. Continuous Draw Spinning of Extra-Long Silver Submicron Fibers with Micrometer Patterning Capability.

    Science.gov (United States)

    Bai, Xiaopeng; Liao, Suiyang; Huang, Ya; Song, Jianan; Liu, Zhenglian; Fang, Minghao; Xu, Chencheng; Cui, Yi; Wu, Hui

    2017-03-08

    Ultrathin metal fibers can serve as highly conducting and flexible current and heat transport channels, which are essential for numerous applications ranging from flexible electronics to energy conversion. Although industrial production of metal fibers with diameters of down to 2 μm is feasible, continuous production of high-quality and low-cost nanoscale metal wires is still challenging. Herein, we report the continuous draw spinning of highly conductive silver submicron fibers with the minimum diameter of ∼200 nm and length of more than kilometers. We obtained individual AgNO3/polymer fibers by continuous drawing from an aqueous solution at a speed of up to 8 m/s. With subsequent heat treatment, freestanding Ag submicron fibers with high mechanical flexibility and electric conductivity have been obtained. Woven mats of aligned Ag submicron fibers were used as transparent electrodes with high flexibility and high performance with sheet resistance of 7 Ω sq(-1) at a transparency of 96%. Continuous draw spinning opened new avenues for scalable, flexible, and ultralow-cost fabrication of extra-long conductive ultrathin metal fibers.

  5. Directed assembly of conducting polymers on sub-micron templates by electrical fields

    Energy Technology Data Exchange (ETDEWEB)

    Shen, Jia; Wei, Ming [National Science Foundation (NSF) Nanoscale Science and Engineering Center for High-Rate Nanomanufacturing, University of Massachusetts Lowell, Lowell, MA 01854 (United States); Busnaina, Ahmed [National Science Foundation (NSF) Nanoscale Science and Engineering Center for High-Rate Nanomanufacturing, Northeastern University, Boston, MA 02115 (United States); Barry, Carol [National Science Foundation (NSF) Nanoscale Science and Engineering Center for High-Rate Nanomanufacturing, University of Massachusetts Lowell, Lowell, MA 01854 (United States); Mead, Joey, E-mail: Joey_Mead@uml.edu [National Science Foundation (NSF) Nanoscale Science and Engineering Center for High-Rate Nanomanufacturing, University of Massachusetts Lowell, Lowell, MA 01854 (United States)

    2013-02-20

    Highlights: Black-Right-Pointing-Pointer Nanoscale patterns with dimensions of assembled PANi down to 100 nm were fabricated. Black-Right-Pointing-Pointer We use electrophoretic and dielectrophoretic assembly to deposit PANi. Black-Right-Pointing-Pointer Electrophoretic and dielectrophoretic assembly of PANi finished in less than 1 min. Black-Right-Pointing-Pointer Effect of process parameters on assembly of PANi onto nanoscale pattern was studied. Black-Right-Pointing-Pointer The assembled PANi can be transferred to other flexible substrates. - Abstract: Patterning of conducting polymer into sub-micron patterns over large areas at high rate and low cost is significant for commercial manufacturing of novel devices. Electrophoretic and dielectrophoretic assembly provide an easily scaled approach with high fabrication rates. In this work, electrophoretic and dielectrophoretic assembly were used to assemble polyaniline (PANi) into multiscale sub-micron size patterns in less than 1 min. The process was controlled by assembly time, amplitude, and frequency of the electric field. Dielectrophoretic assembly is preferable for manufacturing as it reduces damage to the templates used to control the assembly. Using this method, sub-micron patterns with dimensions of the assembled PANi down to 100 nm were fabricated over large areas in short times. The assembled PANi was further transferred to other flexible polymer substrates by a thermoforming process, providing a fast, easily controlled and promising approach for fabrication of nanoscale devices.

  6. Influence of PEG Stoichiometry on Structure-Tuned Formation of Self-Assembled Submicron Nickel Particles

    Directory of Open Access Journals (Sweden)

    Bingxue Pu

    2018-01-01

    Full Text Available Self-assembled submicron nickel particles were successfully synthesized via the one-step surfactant-assisted solvothermal method. The impact of surfactant and reducing agent stoichiometry is investigated in this manuscript. Different morphologies and structures of Ni particles, including flower-like nanoflakes, hydrangea-like structures, chain structures, sphere-like structures, and hollow structures were prepared through different processing conditions with two parameters such as temperature and time. Based on scanning electron microscopy (SEM, X-ray diffraction (XRD, thermal gravimetric analysis (TGA and vibrating sample magnetometry (VSM, the submicron nickel particles show good saturation magnetization and excellent thermal stabilities with a possible growth mechanism for the variety of the structure-tuned formation. Importantly, the microwave absorption properties of the submicron nickel particles were studied. The lowest reflection loss of Ni-P9/T200/H15 with a thin layer thickness of 1.7 mm can reach −42.6 dB at 17.3 GHz.

  7. The study to reduce the hemolysis side effect of puerarin by a submicron emulsion delivery system.

    Science.gov (United States)

    Yue, Peng-Fei; Hai-Long Yuan, Hai-Long; Zhu, Wei-Feng; Cong, Long-Bo; Xie, Huan; Liu, Zhi-Guo; Wang, Lu-Jun; Xiao, Xiao-He

    2008-01-01

    A safe and effective delivery system with a submicron emulsion for puerarin was studied. Puerarin submicron emulsion was prepared by a novel complex-phase inversion-high press homogenization technology. The mechanism to reduce the hemolysis side effect of puerarin was studied by blood cell counts in rabbits. The average diameter, zeta potential and entrapment efficiency of the emulsion prepared was 198.14+/-8.61 nm, -29.45+/-1.47 mV, 87.32+/-0.34%, respectively. Compared with control group, the red blood cell values, packed cell volume, plasma hemoglobin level, haptoglobin level and osmotic fragility of puerarin i.v. group was significantly different (pemulsion group were not significantly different (p>0.05) in contrast to control group. Such observations indicated that the intravascular hemolysis occurred at 42, 43 d in puerarin i.v. group rabbits, the hemolysis did not occur for puerarin emulsion group rabbits. As an explanation for these results, it was proposed that the puerarin was either incorporated into the lipophilic core or intercalated between the phospholipid molecules at the interface. It could be concluded that puerarin submicron emulsions prepared markedly reduced the hemolysis effect of puerarin.

  8. A flow cytometry-based submicron-sized bacterial detection system using a movable virtual wall.

    Science.gov (United States)

    Choi, Hyoungseon; Jeon, Chang Su; Hwang, Inseong; Ko, Juhui; Lee, Saram; Choo, Jaebum; Boo, Jin-Hyo; Kim, Hee Chan; Chung, Taek Dong

    2014-07-07

    Detection of pathogenic bacteria requires a sensitive, accurate, rapid, and portable device. Given that lethal microbes are of various sizes, bacterial sensors based on DC (direct current) impedance on chips should be equipped with channels with commensurate cross sections. When it comes to counting and interrogation of individual bacteria on a microfluidic chip, very narrow channels are required, which are neither easy nor cost-effective to fabricate. Here, we report a flow cytometry-based submicron-sized bacterial detection system using a movable virtual wall made of a non-conducting fluid. We show that the effective dimension of a microfluidic channel can be adjusted by varying the respective flow rates of a sample solution as well as the liquid wall therein. Using such a virtual wall, we have successfully controlled the channel width and detected submicron-sized Francisella tularensis, a lethal, tularemia-causing bacterium. Since the system is capable of monitoring changes in DC impedance and fluorescence simultaneously, we were also able to discriminate between different types of bacterial mixtures containing F. tularensis and E. coli BL21 that have different gamuts of size distributions. The proposed flow cytometry-based system represents a promising way to detect bacteria including, but not limited to, submicron-sized pathogenic microbes.

  9. Aerodynamics and deposition effects of inhaled submicron drug aerosol in airway diseases.

    Science.gov (United States)

    Faiyazuddin, Md; Mujahid, Md; Hussain, Talib; Siddiqui, Hefazat H; Bhatnagar, Aseem; Khar, Roop K; Ahmad, Farhan J

    2013-01-01

    Particle engineering is the prime focus to improve pulmonary drug targeting with the splendor of nanomedicines. In recent years, submicron particles have emerged as prettyful candidate for improved fludisation and deposition. For effective deposition, the particle size must be in the range of 0.5-5 μm. Inhalers design for the purpose of efficient delivery of powders to lungs is again a crucial task for pulmonary scientists. A huge number of DPI devices exist in the market, a significant number are awaiting FDA approval, some are under development and a large number have been patented or applied for patent. Even with superior design, the delivery competence is still deprived, mostly due to fluidisation problems which cause poor aerosol generation and deposition. Because of the cohesive nature and poor flow characteristics, they are difficult to redisperse upon aerosolization with breath. These problems are illustrious in aerosol research, much of which is vastly pertinent to pulmonary therapeutics. A technical review is presented here of advances that have been utilized in production of submicron drug particles, their in vitro/in vivo evaluations, aerosol effects and pulmonary fate of inhaled submicron powders.

  10. Data Clustering

    Science.gov (United States)

    Wagstaff, Kiri L.

    2012-03-01

    On obtaining a new data set, the researcher is immediately faced with the challenge of obtaining a high-level understanding from the observations. What does a typical item look like? What are the dominant trends? How many distinct groups are included in the data set, and how is each one characterized? Which observable values are common, and which rarely occur? Which items stand out as anomalies or outliers from the rest of the data? This challenge is exacerbated by the steady growth in data set size [11] as new instruments push into new frontiers of parameter space, via improvements in temporal, spatial, and spectral resolution, or by the desire to "fuse" observations from different modalities and instruments into a larger-picture understanding of the same underlying phenomenon. Data clustering algorithms provide a variety of solutions for this task. They can generate summaries, locate outliers, compress data, identify dense or sparse regions of feature space, and build data models. It is useful to note up front that "clusters" in this context refer to groups of items within some descriptive feature space, not (necessarily) to "galaxy clusters" which are dense regions in physical space. The goal of this chapter is to survey a variety of data clustering methods, with an eye toward their applicability to astronomical data analysis. In addition to improving the individual researcher’s understanding of a given data set, clustering has led directly to scientific advances, such as the discovery of new subclasses of stars [14] and gamma-ray bursts (GRBs) [38]. All clustering algorithms seek to identify groups within a data set that reflect some observed, quantifiable structure. Clustering is traditionally an unsupervised approach to data analysis, in the sense that it operates without any direct guidance about which items should be assigned to which clusters. There has been a recent trend in the clustering literature toward supporting semisupervised or constrained

  11. High-Level ab initio electronic structure calculations of Water Clusters (H2O)16 and (H2O)17: a new global minimum for (H2O)16

    Energy Technology Data Exchange (ETDEWEB)

    Yoo, Soohaeng; Apra, Edoardo; Zeng, Xiao Cheng; Xantheas, Sotiris S.

    2010-10-21

    The lowest-energy structures of water clusters (H2O)16 and (H2O)17 were revisited at the MP2 and CCSD(T) levels of theory. A new global minimum structure for (H2O)16 was found at the MP2 and CCSD(T) levels of theory and the effect of zero-point energy corrections on the relative stability of the low-lying minimum energy structures was assessed. For (H2O)17 the CCSD(T) calculations confirm the previously found at the MP2 level of theory "interior" arrangement (fully coordinated water molecule inside a spherical cluster) as the global minimum.

  12. Clustering of water bodies in unpolluted and polluted environments based on Escherichia coli phylogroup abundance using a simple interaction database

    Directory of Open Access Journals (Sweden)

    Nancy de Castro Stoppe

    2014-12-01

    Full Text Available Different types of water bodies, including lakes, streams, and coastal marine waters, are often susceptible to fecal contamination from a range of point and nonpoint sources, and have been evaluated using fecal indicator microorganisms. The most commonly used fecal indicator is Escherichia coli, but traditional cultivation methods do not allow discrimination of the source of pollution. The use of triplex PCR offers an approach that is fast and inexpensive, and here enabled the identification of phylogroups. The phylogenetic distribution of E. coli subgroups isolated from water samples revealed higher frequencies of subgroups A1 and B2(3 in rivers impacted by human pollution sources, while subgroups D1 and D2 were associated with pristine sites, and subgroup B1 with domesticated animal sources, suggesting their use as a first screening for pollution source identification. A simple classification is also proposed based on phylogenetic subgroup distribution using the w-clique metric, enabling differentiation of polluted and unpolluted sites.

  13. Evaluating model parameterizations of submicron aerosol scattering and absorption with in situ data from ARCTAS 2008

    Directory of Open Access Journals (Sweden)

    M. J. Alvarado

    2016-07-01

    Full Text Available Accurate modeling of the scattering and absorption of ultraviolet and visible radiation by aerosols is essential for accurate simulations of atmospheric chemistry and climate. Closure studies using in situ measurements of aerosol scattering and absorption can be used to evaluate and improve models of aerosol optical properties without interference from model errors in aerosol emissions, transport, chemistry, or deposition rates. Here we evaluate the ability of four externally mixed, fixed size distribution parameterizations used in global models to simulate submicron aerosol scattering and absorption at three wavelengths using in situ data gathered during the 2008 Arctic Research of the Composition of the Troposphere from Aircraft and Satellites (ARCTAS campaign. The four models are the NASA Global Modeling Initiative (GMI Combo model, GEOS-Chem v9-02, the baseline configuration of a version of GEOS-Chem with online radiative transfer calculations (called GC-RT, and the Optical Properties of Aerosol and Clouds (OPAC v3.1 package. We also use the ARCTAS data to perform the first evaluation of the ability of the Aerosol Simulation Program (ASP v2.1 to simulate submicron aerosol scattering and absorption when in situ data on the aerosol size distribution are used, and examine the impact of different mixing rules for black carbon (BC on the results. We find that the GMI model tends to overestimate submicron scattering and absorption at shorter wavelengths by 10–23 %, and that GMI has smaller absolute mean biases for submicron absorption than OPAC v3.1, GEOS-Chem v9-02, or GC-RT. However, the changes to the density and refractive index of BC in GC-RT improve the simulation of submicron aerosol absorption at all wavelengths relative to GEOS-Chem v9-02. Adding a variable size distribution, as in ASP v2.1, improves model performance for scattering but not for absorption, likely due to the assumption in ASP v2.1 that BC is present at a constant mass

  14. Assessment of heavy metal contamination in water and sediments of Trepça and Sitnica rivers, Kosovo, using pollution indicators and multivariate cluster analysis.

    Science.gov (United States)

    Ferati, Flora; Kerolli-Mustafa, Mihone; Kraja-Ylli, Arjana

    2015-06-01

    The concentrations of As, Cd, Cr, Co, Cu, Ni, Pb, and Zn in water and sediment samples from Trepça and Sitnica rivers were determined to assess the level of contamination. Six water and sediment samples were collected during the period from April to July 2014. Most of the water samples was found within the European and Kosovo permissible limits. The highest concentration of As, Cd, Pb, and Zn originates primarily from anthropogenic sources such discharge of industrial water from mining flotation and from the mine waste eroded from the river banks. Sediment contamination assessment was carried out using the pollution indicators such as contamination factor (CF), degree of contamination (Cd), modified degree of contamination (mCd), pollution load index (PLI), and geo-accumulation index (Igeo). The CF values for the investigated metals indicated a high contaminated nature of sediments, while the Cd values indicated a very high contamination degree of sediments. The mCd values indicate a high degree of contamination of Sitnica river sediment to ultrahigh degree of contamination of Trepça river sediment. The PLI values ranged from 1.89 to 14.1 which indicate that the heavy metal concentration levels in all investigated sites exceeded the background values and sediment quality guidelines. The average values of Igeo revealed the following ranking of intensity of heavy metal contamination of the Trepça and Sitnica river sediments: Cd > As > Pb > Zn > Cu > Co > Cr > Ni. Cluster analysis suggests that As, Cd, Cr, Co, Cu, Ni, Pb, and Zn are derived from anthropogenic sources, particularly discharges from mining flotation and erosion form waste from a zinc mine plant. In order to protect the sediments from further contamination, the designing of a monitoring network and reducing the anthropogenic discharges are suggested.

  15. Objective Classification of Rainfall in Northern Europe for Online Operation of Urban Water Systems Based on Clustering Techniques

    DEFF Research Database (Denmark)

    Löwe, Roland; Madsen, Henrik; McSharry, Patrick

    2016-01-01

    This study evaluated methods for automated classification of rain events into groups of "high" and "low" spatial and temporal variability in offline and online situations. The applied classification techniques are fast and based on rainfall data only, and can thus be applied by, e.g., water system...... and quadratic discriminant analysis both provided a fast and reliable identification of rain events of "high" variability, while the k-means provided the smallest number of rain events falsely identified as being of "high" variability (false hits). A simple classification method based on a threshold...

  16. Approximation Clustering

    Indian Academy of Sciences (India)

    First page Back Continue Last page Overview Graphics. Approximation Clustering. Clustering within (1+ ε) of the optimum cost. ε is user defined tolerance. For metric spaces even approximating is. hard (below, say 30%). Euclidean k-median in fixed dimension can. be approximated in polynomial time.

  17. A Cluster Randomized Controlled Trial to Reduce Childhood Diarrhea Using Hollow Fiber Water Filter and/or Hygiene–Sanitation Educational Interventions

    Science.gov (United States)

    Lindquist, Erik D.; George, C. M.; Perin, Jamie; Neiswender de Calani, Karen J.; Norman, W. Ray; Davis, Thomas P.; Perry, Henry

    2014-01-01

    Safe domestic potable water supplies are urgently needed to reduce childhood diarrheal disease. In periurban neighborhoods in Cochabamba, Bolivia, we conducted a cluster randomized controlled trial to evaluate the efficacy of a household-level hollow fiber filter and/or behavior change communication (BCC) on water, sanitation, and hygiene (WASH) to reduce the diarrheal disease in children less than 5 years of age. In total, 952 households were followed for a period of 12 weeks post-distribution of the study interventions. Households using Sawyer PointONE filters had significantly less diarrheal disease compared with the control arm during the intervention period, which was shown by diarrheal prevalence ratios of 0.21 (95% confidence interval [95% CI] = 0.15–0.30) for the filter arm and 0.27 (95% CI = 0.22–0.34) for the filter and WASH BCC arm. A non-significant reduction in diarrhea prevalence was reported in the WASH BCC study arm households (0.71, 95% CI = 0.59–0.86). PMID:24865680

  18. A cluster randomized controlled trial to reduce childhood diarrhea using hollow fiber water filter and/or hygiene-sanitation educational interventions.

    Science.gov (United States)

    Lindquist, Erik D; George, C M; Perin, Jamie; Neiswender de Calani, Karen J; Norman, W Ray; Davis, Thomas P; Perry, Henry

    2014-07-01

    Safe domestic potable water supplies are urgently needed to reduce childhood diarrheal disease. In periurban neighborhoods in Cochabamba, Bolivia, we conducted a cluster randomized controlled trial to evaluate the efficacy of a household-level hollow fiber filter and/or behavior change communication (BCC) on water, sanitation, and hygiene (WASH) to reduce the diarrheal disease in children less than 5 years of age. In total, 952 households were followed for a period of 12 weeks post-distribution of the study interventions. Households using Sawyer PointONE filters had significantly less diarrheal disease compared with the control arm during the intervention period, which was shown by diarrheal prevalence ratios of 0.21 (95% confidence interval [95% CI] = 0.15-0.30) for the filter arm and 0.27 (95% CI = 0.22-0.34) for the filter and WASH BCC arm. A non-significant reduction in diarrhea prevalence was reported in the WASH BCC study arm households (0.71, 95% CI = 0.59-0.86). © The American Society of Tropical Medicine and Hygiene.

  19. Turbulent water flow in a channel at Reτ = 400 laden with 0.25 mm diameter air-bubbles clustered near the wall

    Science.gov (United States)

    Lakehal, D.; Métrailler, D.; Reboux, S.

    2017-06-01

    This paper presents Direct Numerical Simulation (DNS) results of a turbulent water flow in a channel at Reτ = 400 laden with 0.25 mm diameter air bubbles clustered near the wall (maximum void fraction of α = 8% at y+ ˜ 20). The bubbles were fully resolved using the level set approach built within the CFD/CMFD code TransAT. The fluid properties (air and water) were kept real, including density, viscosity, and surface tension coefficient. The aim of this work is to understand the effects of the bubbles on near-wall turbulence, paving the way towards convective wall-boiling flow studies. The interactions between the gas bubbles and the water stream were studied through an in-depth analysis of the turbulence statistics. The near-wall flow is overall affected by the bubbles, which act like roughness elements during the early phase, prior to their departure from the wall. The average profiles are clearly altered by the bubbles dynamics near the wall, which somewhat contrasts with the findings from similar studies [J. Lu and G. Tryggvason, "Dynamics of nearly spherical bubbles in a turbulent channel upflow," J. Fluid Mech. 732, 166 (2013)], most probably because the bubbles were introduced uniformly in the flow and not concentrated at the wall. The shape of the bubbles measured as the apparent to initial diameter ratio is found to change by a factor of at least two, in particular at the later stages when the bubbles burst out from the boundary layer. The clustering of the bubbles seems to be primarily localized in the zone populated by high-speed streaks and independent of their size. More importantly, the bubbly flow seems to differ from the single-phase flow in terms of turbulent stress distribution and energy exchange, in which all the stress components seem to be increased in the region very close to the wall, by up to 40%. The decay in the energy spectra near the wall was found to be significantly slower for the bubbly flow than for a single-phase flow, which

  20. Cluster Matters

    DEFF Research Database (Denmark)

    Gulati, Mukesh; Lund-Thomsen, Peter; Suresh, Sangeetha

    2018-01-01

    In this chapter, we investigate corporate social responsibility (CSR) in industrial clusters in the Indian context. We use the definition of CSR as given in the Indian Ministry of Corporate Affairs’ National Voluntary Guidelines (NVGs) for Business Responsibility: ‘the commitment of an enterprise...... sell their products successfully in international markets, but there is also an increasingly large consumer base within India. Indeed, Indian industrial clusters have contributed to a substantial part of this growth process, and there are several hundred registered clusters within the country....... At the same time, several attempts have been made at promoting the adoption of CSR in MSMEs in Indian industrial clusters. In fact, India has proved to be a kind of laboratory for experimenting with different types of cluster-based CSR and is thus an interesting location in relation to the broader aim...

  1. A Facile Method for Separating and Enriching Nano and Submicron Particles from Titanium Dioxide Found in Food and Pharmaceutical Products.

    Science.gov (United States)

    Faust, James J; Doudrick, Kyle; Yang, Yu; Capco, David G; Westerhoff, Paul

    2016-01-01

    Recent studies indicate the presence of nano-scale titanium dioxide (TiO2) as an additive in human foodstuffs, but a practical protocol to isolate and separate nano-fractions from soluble foodstuffs as a source of material remains elusive. As such, we developed a method for separating the nano and submicron fractions found in commercial-grade TiO2 (E171) and E171 extracted from soluble foodstuffs and pharmaceutical products (e.g., chewing gum, pain reliever, and allergy medicine). Primary particle analysis of commercial-grade E171 indicated that 54% of particles were nano-sized (i.e., particle analysis of five consumer goods intended to be ingested revealed differences in the percent of nano-sized particles from 32%‒58%. Separation and enrichment of nano- and submicron-sized particles from commercial-grade E171 and E171 isolated from foodstuffs and pharmaceuticals was accomplished using rate-zonal centrifugation. Commercial-grade E171 was separated into nano- and submicron-enriched fractions consisting of a nano:submicron fraction of approximately 0.45:1 and 3.2:1, respectively. E171 extracted from gum had nano:submicron fractions of 1.4:1 and 0.19:1 for nano- and submicron-enriched, respectively. We show a difference in particle adhesion to the cell surface, which was found to be dependent on particle size and epithelial orientation. Finally, we provide evidence that E171 particles are not immediately cytotoxic to the Caco-2 human intestinal epithelium model. These data suggest that this separation method is appropriate for studies interested in isolating the nano-sized particle fraction taken directly from consumer products, in order to study separately the effects of nano and submicron particles.

  2. Influence of locational states of submicron fibers added into matrix on mechanical properties of plain-woven Carbon Fiber Composite

    Science.gov (United States)

    Kumamoto, Soichiro; Okubo, Kazuya; Fujii, Toru

    2016-01-01

    The aim of this study was to show the influence of locational states of submicron fibers added into epoxy matrix on mechanical properties of modified plane-woven carbon fiber reinforced plastic (CFRP). To change the locational states of submicron fibers, two kinds of fabrication processes were applied in preparing specimen by hand lay-up method. Submicron fibers were simply added into epoxy resin with ethanol after they were stirred by a dispersion process using homogenizer to be located far from the interface between reinforcement and matrix. In contrast, submicron fibers were attached onto the carbon fibers by injecting from a spray nozzle accompanying with ethanol to be located near the interface, after they were tentatively contained in ethanol. The plain-woven CFRP plates were fabricated by hand lay-up method and cured at 80 degree-C for 1 hour and then at 150 degree-C for 3 hours. After curing, the plain-woven CFRP plates were cut into the dimension of specimen. Tensile shear strength and Mode-II fracture toughness of CFRP were determined by tensile lap-shear test and End-notched flexure(ENF) test, respectively. When submicron fibers were located far from the interface between carbon fibers and epoxy resin, tensile shear strength and Mode-II fracture toughness of CFRP were improved 30% and 18% compared with those of unmodified case. The improvement ratio in modified case was rather low (about few percentages) in the case where submicron fibers were located near the interface. The result suggested that crack propagation should be prevented when submicron fibers were existed far from the interface due to the effective stress state around the crack tip.

  3. Influence of locational states of submicron fibers added into matrix on mechanical properties of plain-woven Carbon Fiber Composite

    Directory of Open Access Journals (Sweden)

    Kumamoto Soichiro

    2016-01-01

    Full Text Available The aim of this study was to show the influence of locational states of submicron fibers added into epoxy matrix on mechanical properties of modified plane-woven carbon fiber reinforced plastic (CFRP. To change the locational states of submicron fibers, two kinds of fabrication processes were applied in preparing specimen by hand lay-up method. Submicron fibers were simply added into epoxy resin with ethanol after they were stirred by a dispersion process using homogenizer to be located far from the interface between reinforcement and matrix. In contrast, submicron fibers were attached onto the carbon fibers by injecting from a spray nozzle accompanying with ethanol to be located near the interface, after they were tentatively contained in ethanol. The plain-woven CFRP plates were fabricated by hand lay-up method and cured at 80 degree-C for 1 hour and then at 150 degree-C for 3 hours. After curing, the plain-woven CFRP plates were cut into the dimension of specimen. Tensile shear strength and Mode-II fracture toughness of CFRP were determined by tensile lap-shear test and End-notched flexure(ENF test, respectively. When submicron fibers were located far from the interface between carbon fibers and epoxy resin, tensile shear strength and Mode-II fracture toughness of CFRP were improved 30% and 18% compared with those of unmodified case. The improvement ratio in modified case was rather low (about few percentages in the case where submicron fibers were located near the interface. The result suggested that crack propagation should be prevented when submicron fibers were existed far from the interface due to the effective stress state around the crack tip.

  4. Cluster-continuum quasichemical theory calculation of the lithium ion solvation in water, acetonitrile and dimethyl sulfoxide: an absolute single-ion solvation free energy scale.

    Science.gov (United States)

    Carvalho, Nathalia F; Pliego, Josefredo R

    2015-10-28

    Absolute single-ion solvation free energy is a very useful property for understanding solution phase chemistry. The real solvation free energy of an ion depends on its interaction with the solvent molecules and on the net potential inside the solute cavity. The tetraphenyl arsonium-tetraphenyl borate (TATB) assumption as well as the cluster-continuum quasichemical theory (CC-QCT) approach for Li(+) solvation allows access to a solvation scale excluding the net potential. We have determined this free energy scale investigating the solvation of the lithium ion in water (H2O), acetonitrile (CH3CN) and dimethyl sulfoxide (DMSO) solvents via the CC-QCT approach. Our calculations at the MP2 and MP4 levels with basis sets up to the QZVPP+diff quality, and including solvation of the clusters and solvent molecules by the dielectric continuum SMD method, predict the solvation free energy of Li(+) as -116.1, -120.6 and -123.6 kcal mol(-1) in H2O, CH3CN and DMSO solvents, respectively (1 mol L(-1) standard state). These values are compatible with the solvation free energy of the proton of -253.4, -253.2 and -261.1 kcal mol(-1) in H2O, CH3CN and DMSO solvents, respectively. Deviations from the experimental TATB scale are only 1.3 kcal mol(-1) in H2O and 1.8 kcal mol(-1) in DMSO solvents. However, in the case of CH3CN, the deviation reaches a value of 9.2 kcal mol(-1). The present study suggests that the experimental TATB scale is inconsistent for CH3CN. A total of 125 values of the solvation free energy of ions in these three solvents were obtained. These new data should be useful for the development of theoretical solvation models.

  5. The SAMPL5 challenge for embedded-cluster integral equation theory: solvation free energies, aqueous p K a, and cyclohexane-water log D

    Science.gov (United States)

    Tielker, Nicolas; Tomazic, Daniel; Heil, Jochen; Kloss, Thomas; Ehrhart, Sebastian; Güssregen, Stefan; Schmidt, K. Friedemann; Kast, Stefan M.

    2016-11-01

    We predict cyclohexane-water distribution coefficients (log D 7.4) for drug-like molecules taken from the SAMPL5 blind prediction challenge by the "embedded cluster reference interaction site model" (EC-RISM) integral equation theory. This task involves the coupled problem of predicting both partition coefficients (log P) of neutral species between the solvents and aqueous acidity constants (p K a) in order to account for a change of protonation states. The first issue is addressed by calibrating an EC-RISM-based model for solvation free energies derived from the "Minnesota Solvation Database" (MNSOL) for both water and cyclohexane utilizing a correction based on the partial molar volume, yielding a root mean square error (RMSE) of 2.4 kcal mol-1 for water and 0.8-0.9 kcal mol-1 for cyclohexane depending on the parametrization. The second one is treated by employing on one hand an empirical p K a model (MoKa) and, on the other hand, an EC-RISM-derived regression of published acidity constants (RMSE of 1.5 for a single model covering acids and bases). In total, at most 8 adjustable parameters are necessary (2-3 for each solvent and two for the p K a) for training solvation and acidity models. Applying the final models to the log D 7.4 dataset corresponds to evaluating an independent test set comprising other, composite observables, yielding, for different cyclohexane parametrizations, 2.0-2.1 for the RMSE with the first and 2.2-2.8 with the combined first and second SAMPL5 data set batches. Notably, a pure log P model (assuming neutral species only) performs statistically similarly for these particular compounds. The nature of the approximations and possible perspectives for future developments are discussed.

  6. Clustering Dycom

    KAUST Repository

    Minku, Leandro L.

    2017-10-06

    Background: Software Effort Estimation (SEE) can be formulated as an online learning problem, where new projects are completed over time and may become available for training. In this scenario, a Cross-Company (CC) SEE approach called Dycom can drastically reduce the number of Within-Company (WC) projects needed for training, saving the high cost of collecting such training projects. However, Dycom relies on splitting CC projects into different subsets in order to create its CC models. Such splitting can have a significant impact on Dycom\\'s predictive performance. Aims: This paper investigates whether clustering methods can be used to help finding good CC splits for Dycom. Method: Dycom is extended to use clustering methods for creating the CC subsets. Three different clustering methods are investigated, namely Hierarchical Clustering, K-Means, and Expectation-Maximisation. Clustering Dycom is compared against the original Dycom with CC subsets of different sizes, based on four SEE databases. A baseline WC model is also included in the analysis. Results: Clustering Dycom with K-Means can potentially help to split the CC projects, managing to achieve similar or better predictive performance than Dycom. However, K-Means still requires the number of CC subsets to be pre-defined, and a poor choice can negatively affect predictive performance. EM enables Dycom to automatically set the number of CC subsets while still maintaining or improving predictive performance with respect to the baseline WC model. Clustering Dycom with Hierarchical Clustering did not offer significant advantage in terms of predictive performance. Conclusion: Clustering methods can be an effective way to automatically generate Dycom\\'s CC subsets.

  7. Cluster analysis

    CERN Document Server

    Everitt, Brian S; Leese, Morven; Stahl, Daniel

    2011-01-01

    Cluster analysis comprises a range of methods for classifying multivariate data into subgroups. By organizing multivariate data into such subgroups, clustering can help reveal the characteristics of any structure or patterns present. These techniques have proven useful in a wide range of areas such as medicine, psychology, market research and bioinformatics.This fifth edition of the highly successful Cluster Analysis includes coverage of the latest developments in the field and a new chapter dealing with finite mixture models for structured data.Real life examples are used throughout to demons

  8. Novel kinetic trapping in charged colloidal clusters due to self-induced surface charge organization

    Science.gov (United States)

    Klix, Christian L.; Murata, Ken-Ichiro; Tanaka, Hajime; Williams, Stephen R.; Malins, Alex; Royall, C. Patrick

    2013-06-01

    Colloidal clusters are an unusual state of matter where tunable interactions enable a sufficient reduction in their degrees of freedom that their energy landscapes can become tractable -- they form a playground for statistical mechanics and promise unprecedented control of structure on the submicron lengthscale. We study colloidal clusters in a system where a short-ranged polymer-induced attraction drives clustering, while a weak, long-ranged electrostatic repulsion prevents extensive aggregation. We compare experimental yields of cluster structures with theory which assumes simple addition of competing isotropic interactions between the colloids. Here we show that for clusters of size 4 <= m <= 7, the yield of minimum energy clusters is much less than expected. We attribute this to an anisotropic self-organized surface charge distribution which leads to unexpected kinetic trapping. We introduce a model for the coupling between counterions and binding sites on the colloid surface with which we interpret our findings.

  9. Water

    Science.gov (United States)

    ... www.girlshealth.gov/ Home Nutrition Nutrition basics Water Water Did you know that water makes up more ... to drink more water Other drinks How much water do you need? top Water is very important, ...

  10. [Nasal submicron emulsion of Scutellariae Radix extract preparation technology research based on phase transfer of solute technology].

    Science.gov (United States)

    Shi, Ya-jun; Shi, Jun-hui; Chen, Shi-bin; Yang, Ming

    2015-07-01

    Based on the demand of nasal drug delivery high drug loadings, using the unique phase transfer of solute, integrating the phospholipid complex preparation and submicron emulsion molding process of Scutellariae Radix extract, the study obtained the preparation of the high drug loadings submicron emulsion of Scutellariae Radix extract. In the study of drug solution dispersion method, the uniformity of drug dispersed as the evaluation index, the traditional mixing method, grinding, homogenate and solute phase transfer technology were investigated, and the solute phase transfer technology was adopted in the last. With the adoption of new technology, the drug loading capacity reached 1.33% (phospholipid complex was 4%). The drug loading capacity was improved significantly. The transfer of solute method and timing were studied as follows,join the oil phase when the volume of phospholipid complex anhydrous ethanol solution remaining 30%, the solute phase transfer was completed with the continued recycling of anhydrous ethanol. After drug dissolved away to oil phase, the preparation technology of colostrum was determined with the evaluation index of emulsion droplet form. The particle size of submicron emulsion, PDI and stability parameters were used as evaluation index, orthogonal methodology were adopted to optimize the submicron emulsion ingredient and main influential factors of high pressure homogenization technology. The optimized preparation technology of Scutellariae Radix extract nasal submicron emulsion is practical and stable.

  11. Discrete hexamer water clusters and 2D water layer trapped in three luminescent Ag/tetramethylpyrazine/benzene-dicarboxylate hosts: 1D chain, 2D layer and 3D network

    Science.gov (United States)

    Mei, Hong-Xin; Zhang, Ting; Huang, Hua-Qi; Huang, Rong-Bin; Zheng, Lan-Sun

    2016-03-01

    Three mix-ligand Ag(I) coordination compounds, namely, {[Ag10(tpyz) 5(L1) 5(H2 O)2].(H2 O)4}n (1, tpyz = 2,3,4,5-tetramethylpyrazine, H2 L1 = phthalic acid), [Ag4(tpyz) 2(L2) 2(H2 O)].(H2 O)5}n (2, H2 L2 = isophthalic acid) {[Ag2(tpyz) 2(L3) (H2 O)4].(H2 O)8}n (3, H2 L3 = terephthalic acid), have been synthesized and characterized by elemental analysis, IR, PXRD and X-ray single-crystal diffraction. 1 exhibits a 2D layer which can be simplified as a (4,4) net. 2 is a 3D network which can be simplified as a (3,3)-connected 2-nodal net with a point symbol of {102.12}{102}. 3 consists of linear [Ag(tpyz) (H2 O)2]n chain. Of particular interest, discrete hexamer water clusters were observed in 1 and 2, while a 2D L10(6) water layer exists in 3. The results suggest that the benzene dicarboxylates play pivotal roles in the formation of the different host architectures as well as different water aggregations. Moreover, thermogravimetric analysis (TGA) and emissive behaviors of these compounds were investigated.

  12. Sub-micron Cu/SSZ-13: Synthesis and application as selective catalytic reduction (SCR) catalysts

    Energy Technology Data Exchange (ETDEWEB)

    Prodinger, Sebastian; Derewinski, Miroslaw A.; Wang, Yilin; Washton, Nancy M.; Walter, Eric D.; Szanyi, János; Gao, Feng; Wang, Yong; Peden, Charles H. F.

    2017-02-01

    For the first time, sub-micron Cu/SSZ-13, obtained by modifying an existing synthesis procedure, was shown to be an effective and stable catalyst for selective catalytic reduction reactions, such as NO reduction. Characterization of the materials with X-ray diffraction, N2-physisorption and 27Al MAS NMR shows that hydrothermal aging, simulating SCR reaction conditions, is more destructive in respect to dealumination for smaller particles prior to Cu-exchange. However, the catalytic performance and hydrothermal stability for Cu/SSZ-13 is independent of the particle size. In particular, the stability of tetrahedral framework Al is improved in the sub-micron Cu/SSZ-13 catalysts of comparable Cu loading. This indicates that variations in the Al distribution for different SSZ-13 synthesis procedures have a more critical influence on stabilizing isolated Cu-ions during harsh hydrothermal aging than the particle size. This study is of high interest for applications in vehicular DeNOx technologies where high loadings of active species on wash coats can be achieved by using sub-micron Cu/SSZ-13. The authors would like to thank B. W. Arey and J. J. Ditto for performing electron microscope imaging. The authors gratefully acknowledge the US Department of Energy (DOE), Energy Efficiency and Renewable Energy, Vehicle Technologies Office for the support of this work. S. P and M. A. D also acknowledge support by the Materials Synthesis and Simulation Across Scales (MS3 Initiative) conducted under the Laboratory Directed Research & Development Program at PNNL. The research described in this paper was performed in the Environmental Molecular Sciences Laboratory (EMSL), a national scientific user facility sponsored by the DOE’s Office of Biological and Environmental Research and located at Pacific Northwest National Laboratory (PNNL). PNNL is operated for the US DOE by Battelle.

  13. A novel inlet system for online chemical analysis of semi-volatile submicron particulate matter

    Science.gov (United States)

    Eichler, P.; Müller, M.; D'Anna, B.; Wisthaler, A.

    2015-03-01

    We herein present a novel modular inlet system designed to be coupled to low-pressure gas analyzers for online chemical characterization of semi-volatile submicron particles. The "chemical analysis of aerosol online" (CHARON) inlet consists of a gas-phase denuder for stripping off gas-phase analytes, an aerodynamic lens for particle collimation combined with an inertial sampler for the particle-enriched flow and a thermodesorption unit for particle volatilization prior to chemical analysis. The denuder was measured to remove gas-phase organics with an efficiency > 99.999% and to transmit particles in the 100-750 nm size range with a 75-90% efficiency. The measured average particle enrichment factor in the subsampling flow from the aerodynamic lens was 25.6, which is a factor of 3 lower than the calculated theoretical optimum. We coupled the CHARON inlet to a proton-transfer-reaction time-of-flight mass spectrometer (PTR-ToF-MS) which quantitatively detects most organic analytes and ammonia. The combined CHARON-PTR-ToF-MS setup is thus capable of measuring both the organic and the ammonium fraction in submicron particles in real time. Individual organic compounds can be detected down to levels of 10-20 ng m-3. Two proof-of-principle studies were carried out for demonstrating the analytical power of this new instrumental setup: (i) oxygenated organics and their partitioning between the gas and the particulate phase were observed from the reaction of limonene with ozone and (ii) nicotine was measured in cigarette smoke particles demonstrating that selected organic target compounds can be detected in submicron particles in real time.

  14. Cluster editing

    DEFF Research Database (Denmark)

    Böcker, S.; Baumbach, Jan

    2013-01-01

    The Cluster Editing problem asks to transform a graph into a disjoint union of cliques using a minimum number of edge modifications. Although the problem has been proven NP-complete several times, it has nevertheless attracted much research both from the theoretical and the applied side. The prob......The Cluster Editing problem asks to transform a graph into a disjoint union of cliques using a minimum number of edge modifications. Although the problem has been proven NP-complete several times, it has nevertheless attracted much research both from the theoretical and the applied side....... The problem has been the inspiration for numerous algorithms in bioinformatics, aiming at clustering entities such as genes, proteins, phenotypes, or patients. In this paper, we review exact and heuristic methods that have been proposed for the Cluster Editing problem, and also applications...

  15. Optical Response to Submicron Digital Elements Simulated by FDTD Wavelets with Refractive Impulse

    Directory of Open Access Journals (Sweden)

    Antony J. Bourdillon

    2014-01-01

    Full Text Available Accurate simulation from digital, submicron, optical elements is obtained by finite difference time domain (FDTD results that are phase analyzed as sources for Huygens wavelets on fine scales much shorter than the wavelength used. Results, from the MIT electromagnetic evaluation program, are renormalized by a method here called “refractive impulse.” This is valid for polarized responses from digital diffractive and focusing optics. The method is employed with plane wave incidence at any angle or with diverging or converging beams. It is more systematic, more versatile, and more accurate than commercial substitutes.

  16. Reduced impact of induced gate noise on inductively degenerated LNAs in deep submicron CMOS technologies

    DEFF Research Database (Denmark)

    Rossi, P.; Svelto, F.; Mazzanti, A.

    2005-01-01

    Designers of radio-frequency inductively-degenerated CMOS low-noise-amplifiers have usually not followed the guidelines for achieving minimum noise figure. Nonetheless, state-of-the- art implementations display noise figure values very close to the theoretical minimum. In this paper, we point out...... that this is due to the effect of the parasitic overlap capacitances in the MOS device. In particular, we show that overlap capacitances lead to a significant induced-gate-noise reduction, especially when deep sub-micron CMOS processes are used....

  17. Note: Aligned deposition and modal characterization of micron and submicron poly(methyl methacyrlate) fiber cantilevers.

    Science.gov (United States)

    Nain, Amrinder S; Filiz, Sinan; Ozdoganlar, O Burak; Sitti, Metin; Amon, Cristina

    2010-01-01

    Polymeric micro-/nanofibers are finding increasing use as sensors for novel applications. Here, we demonstrate the ability to deposit an array of poly(methyl methacyrlate) fibers with micron and submicron diameters in aligned configurations on customized piezoelectric shakers. Using lateral motion of an atomic force microscope tip, fibers are broken to obtain fiber cantilevers of high aspect ratio (length/diameter > 20). The resonant frequencies of fabricated microfiber cantilevers are experimentally measured using a laser Doppler vibrometer. An average Young's modulus of 3.5 GPa and quality factor of 20 were estimated from the experimentally obtained frequency responses.

  18. Pressing Induced Polymorphic Phase Transition in Submicron-Sized Gamma-Hmx

    Science.gov (United States)

    Lee, K.-Y.; Moore, D. S.

    2007-12-01

    Using Raman spectroscopy, a novel submicron-sized HMX (sm-HMX) was determined to be both the gamma polymorph and stable with respect to conversion to beta-HMX under ambient conditions for at least a year. Pressing of sm-HMX powder in a small diameter pellet press at pressures from 10,000 psi to 31,000 psi and 1 to 5 minute hold times was found to promote the gamma to beta polymorphic phase transition. The fraction converted and rate of conversion versus time after pellet removal from the press, measured using Raman spectroscopy, fit a sigmoidal curve, indicating nucleation and growth as a possible polymorphic transition mechanism.

  19. Bloch-wave engineered submicron-diameter quantum-dot micropillars for cavity QED experiments

    DEFF Research Database (Denmark)

    Gregersen, Niels; Lermer, Matthias; Reitzenstein, Stephan

    2013-01-01

    The semiconductor micropillar is attractive for cavity QED experiments. For strong coupling, the figure of merit is proportional to Q/√V, and a design combining a high Q and a low mode volume V is thus desired. However, for the standard submicron diameter design, poor mode matching between the ca...... the cavity and the DBR Bloch mode limits the Q. We present a novel adiabatic design where Bloch-wave engineering is employed to improve the mode matching, allowing the demonstration of a record-high vacuum Rabi splitting of 85 μeV and a Q of 13600 for a 850 nm diameter micropillar....

  20. An Empirical Algorithm for Power Analysis in Deep Submicron Electronic Designs

    Directory of Open Access Journals (Sweden)

    May Huang

    2002-01-01

    Full Text Available An empirical algorithm applied to logic level power analysis in deep submicron VLSI designs is introduced in the paper. The method explores a static analysis strategy using unit functions to represent signal transitions. It can be extended to the use of a Register Transfer Level (RTL power analysis after RTL codes are translated to Boolean equations. A new method for representing state-dependent power models is also introduced in the paper to reduce the complexity of power modeling and to improve the performance of power analysis. The modeling method supports not only the empirical power analysis, but also general simulation-based power analysis methods.

  1. Atomic structure of clusters through chemical reactions

    Energy Technology Data Exchange (ETDEWEB)

    Riley, S.J.

    1991-01-01

    Techniques for the probing of isolated metal cluster structure through adsorbate binding patterns will be described. The saturation of clusters with reagents such as ammonia and nitrogen provides information on the number of preferred binding sites for these reagents. The dependence of this number on cluster size can suggest particular structural themes. The equilibrium reaction with water can be used to identify cluster sizes having especially enhanced binding for the water molecule. Again, the sequence of cluster sizes showing such enhancement can point to specific cluster structure. The reaction with oxygen can identify cluster sizes having particularly high ionization potentials, and these can be compared to simple models for the electronic structure of metal clusters. Representative applications of these probes to iron, cobalt, nickel, and copper clusters will be discussed. 5 figs.

  2. Towards Solvation of a Chiral Alpha-Hydroxy Ester: Broadband Chirp and Narrow Band Cavity Fouirier Transform Microwave Spectroscopy of Methyl Lactate-Water Clusters

    Science.gov (United States)

    Thomas, Javix; Sukhorukov, Oleksandr; Jaeger, Wolfgang; Xu, Yunjie

    2013-06-01

    Methyl lactate (ML), a chiral alpha-hydroxy ester, has attracted much attention as a prototype system in studies of chirality transfer,[1] solvation effects on chiroptical signatures,[2] and chirality recognition.[3] It has multiple functional groups which can serve both as a hydrogen donor and acceptor. By applying rotational spectroscopy and high level ab initio calculations, we examine the delicate competition between inter- and intramolecular hydrogen-bonding in the ML-water clusters. Broadband rotational spectra obtained with a chirp Fourier transform microwave (FTMW) spectrometer, reveal that the insertion conformations are the most favourable ones in the binary and ternary solvated complexes. In the insertion conformations, the water molecule(s) inserts itself (themselves) into the existing intramolecular hydrogen-bonded ring formed between the alcoholic hydroxyl group and the oxygen of the carbonyl group of ML. The final frequency measurements have been carried out using a cavity based FTMW instrument where internal rotation splittings due to the ester methyl group have also been detected. A number of insertion conformers with subtle structural differences for both the binary and ternary complexes have been identified theoretically. The interconversion dynamics of these conformers and the identification of the most favorable conformers will be discussed. 1. C. Merten, Y. Xu, Angew. Chem. Int. Ed., 2013, 52, 2073 -2076. 2. M. Losada, Y. Xu, Phys. Chem. Chem. Phys., 2007, 9, 3127-3135; Y. Liu, G. Yang, M. Losada, Y. Xu, J. Chem. Phys., 2010, 132, 234513/1-11. 3. A. Zehnacker, M. Suhm, Angew. Chem. Int. Ed. 2008, 47, 6970 - 6992.

  3. Enhancement in electrical conductivity of pastes containing submicron Ag-coated Cu filler with palmitic acid surface modification

    Science.gov (United States)

    Choi, Eun Byeol; Lee, Jong-Hyun

    2017-09-01

    The fabrication and applied use of submicron Ag-coated Cu (Cu@Ag) particles as a filler material for epoxy-based conductive pastes having the advantages of a lower material cost and antioxidation behavior were studied. Submicron Cu@Ag particles were successfully prepared and surface-modified using palmitic acid. Diffuse reflectance infrared Fourier transform spectroscopy and thermogravimetric differential scanning calorimetry results indicated the formation of an organic layer by the chemical interaction between the Cu@Ag surface and palmitic acid and the survival of the organic layer after treatment at 160 °C for 3 h in air. The printed pastes containing both commercial micron Cu@Ag flakes and the fabricated submicron Cu@Ag particles showed a greatly reduced electrical resistivity (4.68 × 10-4 Ω cm) after surface modification compared to an initial value of 1.85 × 10-3 Ω cm when cured.

  4. Bussines Clusters

    Directory of Open Access Journals (Sweden)

    Sarmiza Pencea

    2010-10-01

    Full Text Available Clusters are complex economic structures in which similar companies, their up-stream and down-stream business partners, universities, research institutes, educational units, various service providers, diverse private and public institutions concentrate geografically, striving to get economies of agglomeration and scale, to capitalize on the resulting spill over effects, to cut costs, to better harness resources, to exchange information and experience, to improve quality, innovation, skills and productivity. By somehow unexpectedly combining competition and cooperation, they form a new, sophisticated stage in the evolution of production structures in quest of higher efficiency. This paper forays into the world of clusters and clusterization, which seem to increasingly capture the interest of businesses, scholars and policy makers. It looks at what clusters are, how they arise, what are their specific features, what benefits and challenges they can generate for companies and for the regions in which they locate and if and how they should be fostered by industrial policy interventions. The conclusion is that clusters can be very important development triggers and therefore they should be encouraged and nurtured by adequate policy measures. They should not only be used as a regular policy tool, but be placed at the very center of the development strategies of emerging economies.

  5. Airborne studies of submicron aerosol in the troposphere over West Siberia

    Energy Technology Data Exchange (ETDEWEB)

    Panchenko, M.V.; Zuev, V.E.; Belan, B.D.; Terpugova, S.A. [Institute of Atmospheric Optics, Tomsk (Russian Federation)

    1996-04-01

    Submicron fraction particles that have the longest lifespan and are included in almost all atmospheric processes are of special importance among the great variety of sizes of particles present in the atmosphere. Submicron particles mainly determine the opticle state of the atmosphere in the visible spectral range, essentially cause the absorption of infrared radiation and, since they are the products and participants in all aerosol-to-gas transformations, accumulate of a lot of various chemical compounds and transfer them to large distances. Investigation of the processes of the spatial-temporal variability of aerosol particles for different climatic zones of the earth is the experimental base for studying their effect on climatically and ecologically significant factors and estimating their unfavorable tendencies. The increasing anthropogenic loading of the earth`s atmosphere is creating an urgency for aerosol research. Regardless of how perfect the analytical and numerical methods of solving radiation problems may be, success in forecasting climatic change is mainly determined by the reliability of the experimental data on optical parameters of the atmosphere and of the description of their variability under the effect of external factors.

  6. Preparation of superhard cubic boron nitride sintered from commercially available submicron powders

    Science.gov (United States)

    Liu, Teng; Kou, Zili; Lu, Jingrui; Yan, Xiaozhi; Liu, Fangming; Li, Xin; Ding, Wei; Liu, Jin; Zhang, Qiang; Wang, Qiang; Ma, Dejiang; Lei, Li; He, Duanwei

    2017-03-01

    Using submicron cubic boron nitride (cBN) powder as a starting material, polycrystalline cBN (PcBN) samples without additives were sintered from 8.0-14.0 GPa at 1750 °C, and their sintering behaviour and mechanical properties were investigated. Transmission electron microscopy analysis showed that high-density nanotwins could be generated from common submicron cBN grains during high pressure and high temperature treatment. The dislocation glide and (111) mechanical micro-twinning are the main mechanisms that underlie plastic deformation in the sintering process, and this contributes to the grain refinement. A refinement in the grain size (˜120 nm), micro-defect (nanotwin and stacking faults), and strong covalent bonding between the grains are crucial for improving the sample mechanical properties. The PcBN sintered at 11.0 GPa/1750 °C possessed outstanding mechanical properties, including a high Vickers hardness (˜72 GPa), fracture toughness (˜12.4 MPam1/2), and thermal stability (˜1273 °C in air).

  7. Laser smoothing of sub-micron grooves in hydroxyl-rich fused silica

    Energy Technology Data Exchange (ETDEWEB)

    Shen Nan [Lawrence Livermore National Laboratory, 7000 East Avenue, L-491, Livermore, CA 94550-9234 (United States); Matthews, Manyalibo J., E-mail: ibo@llnl.gov [Lawrence Livermore National Laboratory, 7000 East Avenue, L-491, Livermore, CA 94550-9234 (United States); Fair, James E.; Britten, Jerald A.; Nguyen, Hoang T.; Cooke, Diane; Elhadj, Selim; Yang, Steven T. [Lawrence Livermore National Laboratory, 7000 East Avenue, L-491, Livermore, CA 94550-9234 (United States)

    2010-04-01

    Nano- to micrometer-sized surface defects on UV-grade fused silica surfaces are known to be effectively smoothed through the use of high-temperature localized CO{sub 2} laser heating, thereby enhancing optical properties. However, the details of the mass transport and the effect of hydroxyl content on the laser smoothing of defective silica at sub-micron length scales are still not completely understood. In this study, we examine the morphological evolution of sub-micron, dry-etched periodic surface structures on type II and type III SiO{sub 2} substrates under 10.6 {mu}m CO{sub 2} laser irradiation using atomic force microscopy (AFM). In situ thermal imaging was used to map the transient temperature field across the heated region, allowing assessment of the T-dependent mass transport mechanisms under different laser-heating conditions. Computational fluid dynamics simulations correlated well with experimental results, and showed that for large effective capillary numbers (N{sub c} > 2), surface diffusion is negligible and smoothing is dictated by capillary action, despite the relatively small spatial scales studied here. Extracted viscosity values over 1700-2000 K were higher than the predicted bulk values, but were consistent with the surface depletion of OH groups, which was confirmed using confocal Raman microscopy.

  8. Single Mode ZnO Whispering-Gallery Submicron Cavity and Graphene Improved Lasing Performance.

    Science.gov (United States)

    Li, Jitao; Lin, Yi; Lu, Junfeng; Xu, Chunxiang; Wang, Yueyue; Shi, Zengliang; Dai, Jun

    2015-07-28

    Single-mode ultraviolet (UV) laser of ZnO is still in challenge so far, although it has been paid great attention along the past decades. In this work, single-mode lasing resonance was realized in a submicron-sized ZnO rod based on serially varying the dimension of the whispering-gallery mode (WGM) cavities. The lasing performance, such as the lasing quality factor (Q) and the lasing intensity, was remarkably improved by facilely covering monolayer graphene on the ZnO submicron-rod. The mode structure evolution from multimodes to single-mode was investigated systematically based on the total internal-wall reflection of the ZnO microcavities. Graphene-induced optical field confinement and lasing emission enhancement were revealed, indicating an energy coupling between graphene SP and ZnO exciton emission. This result demonstrated the response of graphene in the UV wavelength region and extended its potential applications besides many previous reports on the multifunctional graphene/semiconductor hybrid materials and devices in advanced electronics and optoelectronics areas.

  9. Submicron polycaprolactone particles as a carrier for imaging contrast agent for in vitro applications.

    Science.gov (United States)

    Iqbal, Muhammad; Robin, Sophie; Humbert, Philippe; Viennet, Céline; Agusti, Geraldine; Fessi, Hatem; Elaissari, Abdelhamid

    2015-12-01

    Fluorescent materials have recently attracted considerable attention due to their unique properties and high performance as imaging agent in biomedical fields. Different imaging agents have been encapsulated in order to restrict its delivery to a specific area. In this study, a fluorescent contrast agent was encapsulated for in vitro application by polycaprolactone (PCL) polymer. The encapsulation was performed using modified double emulsion solvent evaporation technique with sonication. Fluorescent nanoparticles (20 nm) were incorporated in the inner aqueous phase of double emulsion. A number of samples were fabricated using different concentrations of fluorescent contrast agent. The contrast agent-containing submicron particle was characterized by a zetasizer for average particle size, SEM and TEM for morphology observations and fluorescence spectrophotometer for encapsulation efficiency. Moreover, contrast agent distribution in the PCL matrix was determined by confocal microscopy. The incorporation of contrast agent in different concentrations did not affect the physicochemical properties of PCL particles and the average size of encapsulated particles was found to be in the submicron range. Copyright © 2015 Elsevier B.V. All rights reserved.

  10. Laser smoothing of sub-micron grooves in hydroxyl-rich fused silica

    Energy Technology Data Exchange (ETDEWEB)

    Shen, N; Matthews, M J; Fair, J E; Britten, J A; Nguyen, H T; Cooke, D; Elhadj, S; Yang, S T

    2009-10-30

    Nano- to micrometer-sized surface defects on UV-grade fused silica surfaces are known to be effectively smoothed through the use of high-temperature localized CO{sub 2} laser heating, thereby enhancing optical properties. However, the details of the mass transport and the effect of hydroxyl content on the laser smoothing of defective silica at submicron length scales is still not completely understood. In this study, we examine the morphological evolution of sub-micron, dry-etched periodic surface structures on type II and type III SiO{sub 2} substrates under 10.6 {micro}m CO{sub 2} laser irradiation using atomic force microscopy (AFM). In-situ thermal imaging was used to map the transient temperature field across the heated region, allowing assessment of the T-dependent mass transport mechanisms under different laser-heating conditions. Computational fluid dynamics simulations correlated well with experimental results, and showed that for large effective capillary numbers (N{sub c} > 2), surface diffusion is negligible and smoothing is dictated by capillary action, despite the relatively small spatial scales studied here. Extracted viscosity values over 1700-2000K were higher than the predicted bulk values, but were consistent with the surface depletion of OH groups, which was confirmed using confocal Raman microscopy.

  11. Accurate submicron edge detection using the phase change of a nano-scale shifting laser spot

    Science.gov (United States)

    Hai, Hoang Hong; Chen, Liang-Chia; Nguyen, Duc Trung; Lin, Shyh-Tsong; Yeh, Sheng Lih; Yao, Ying

    2017-07-01

    Accurate edge detection with lateral super-resolution has been a critical issue in optical measurement because of the barrier imposed by the optical diffraction limit. In this study, a diffraction model that applies scalar diffraction theory of Fresnel-Kirchhoff is developed to simulate phase variance and distribution along edge location. Edge position is detected based on the phase variation that occurs on the edge with a surface step-height jump. To detect accurate edge positioning beyond the optical diffraction limit, a nanopositioning stage is used to scan the super steep edge of a single-edge and multi-edges submicron grating with nano-scale, and its phase distribution is captured. Model simulation is performed to confirm the phase-shifting phenomenon of the edge. A phase-shifting detection algorithm is developed to spatially detect the edge when a finite step scanning with a pitch of several tenth nanometers is used. A 180 nm deviation can occur during detection when the step height of the detecting edge varies, or the detecting laser spot covers more than one edge. Preliminary experimental results show that for the edge detection of the submicron line width of the grating, the standard deviation of the optical phase difference detection measurement is 38 nm. This technique provides a feasible means to achieve optical super-resolution on micro-grating measurement.

  12. Surfactant-assisted solvothermal synthesis of pure nickel submicron spheres with microwave-absorbing properties

    Science.gov (United States)

    Guo, Heng; Pu, Bingxue; Chen, Haiyuan; Yang, Jin; Zhou, Yajun; Yang, Jian; Bismark, Boateng; Li, Handong; Niu, Xiaobin

    2016-07-01

    Pure metallic nickel submicron spheres (Ni-SSs), flower-like nickel nanoflakes, and hollow micrometer-sized nickel spheres/tubes were controllably synthesized by a facile and efficient one-step solvothermal method with no reducing agent. The characteristics of these nickel nanostructures include morphology, structure, and purification. Possible synthesis mechanisms were discussed in detail. The resultant Ni-SSs had a wide diameter distribution of 200~800 nm through the aggregation of small nickel nanocrystals. The ferromagnetic behaviors of Ni-SSs investigated at room temperature showed high coercivity values. Furthermore, the microwave absorption properties of magnetic Ni-SSs were studied in the frequency range of 0.5-18.0 GHz. The minimum reflection loss reached -17.9 dB at 17.8 GHz with a thin absorption thickness of 1.2 mm, suggesting that the submicron spherical structures could exhibit excellent microwave absorption properties. More importantly, this one-pot synthesize route provides a universal and convenient way for preparation of larger scale pure Ni-SSs, showing excellent microwave absorption properties.

  13. Optimizing a manufacturing submicron CMOS process for low-voltage applications

    Science.gov (United States)

    Ma, Jun; Cheng, Sunny; Pryor, Bob; Klein, Kevin

    1996-09-01

    A low threshold voltage (Vt) is desired to improve a CMOS circuit performance when operating at reduced supply voltages to save power. In this paper, a practical approach to reduce Vt for a conventional, manufacturing submicron CMOS process is presented. This `evolutionary' approach to reduce Vt is taken so as the ensure manufacturability and to reduce process cost. This is found to be useful especially before a deep-submicron or a sophisticated process targeted for low voltage application becomes available and manufacturable. Vt reduction is achieved by the integration of a thinner, in the case presented here a 105 angstroms, gate oxide into a 0.65 micrometers process. The process is then optimized to provide the device with highest current-drive while obtaining lowest Vt with acceptable subthreshold leakage with conventional front-end and back-end process. It is shown that, with the minimal changes to the 0.65 micrometers conventional manufacturing process, the Vt's for nominal n- and p-channel devices can be reduced by 20% - 30%, with more than 1.5X improvement in current drive at 3.3 V compared to devices with 150 angstroms gate oxide. The enhancement of circuit performance is demonstrated with measurements of benchmark circuits including CPU, ROM, and FSRAM, where successful operation has been obtained near IV and operating frequencies are nearly doubled at supply voltage near 1.6 V compared to conventional 0.65 micrometers process.

  14. Single-Mode Lasers Based on Cesium Lead Halide Perovskite Submicron Spheres.

    Science.gov (United States)

    Tang, Bing; Dong, Hongxing; Sun, Liaoxin; Zheng, Weihao; Wang, Qi; Sun, Fangfang; Jiang, Xiongwei; Pan, Anlian; Zhang, Long

    2017-11-28

    Single-mode laser is realized in a cesium lead halide perovskite submicron sphere at room temperature. All-inorganic cesium lead halide (CsPbX 3 , X = Cl, Br, I) microspheres with tunable sizes (0.2-10 μm) are first fabricated by a dual-source chemical vapor deposition method. Due to smooth surface and regular geometry structure of microspheres, whispering gallery resonant modes make a single-mode laser realized in a submicron sphere. Surprisingly, a single-mode laser with a very narrow line width (∼0.09 nm) was achieved successfully in the CsPbX 3 spherical cavity at low threshold (∼0.42 μJ cm -2 ) with a high cavity quality factor (∼6100), which are the best specifications of lasing modes in all natural nano/microcavities ever reported. By modulating the halide composition and sizes of the microspheres, the wavelength of a single-mode laser can be continuously tuned from red to violet (425-715 nm). This work illustrates that the well-controlled synthesis of metal cesium lead halide perovskite nano/microspheres may offer an alternative route to produce a widely tunable and greatly miniaturized single-mode laser.

  15. Cluster forcing

    DEFF Research Database (Denmark)

    Christensen, Thomas Budde

    The cluster theory attributed to Michael Porter has significantly influenced industrial policies in countries across Europe and North America since the beginning of the 1990s. Institutions such as the EU, OECD and the World Bank and governments in countries such as the UK, France, The Netherlands......, Portugal and New Zealand have adopted the concept. Public sector interventions that aim to support cluster development in industries most often focus upon economic policy goals such as enhanced employment and improved productivity, but rarely emphasise broader societal policy goals relating to e.......g. sustainability or quality of life. The purpose of this paper is to explore how and to what extent public sector interventions that aim at forcing cluster development in industries can support sustainable development as defined in the Brundtland tradition and more recently elaborated in such concepts as eco-industrialism...

  16. Generation of quantum beams in large clusters irradiated by Super-Intense, high - contrast femtosecond laser pulses

    Energy Technology Data Exchange (ETDEWEB)

    Faenov, A.Ya.; Pikuz, T.A. [Quantum Beam Science Directorate, Japan Atomic Energy Agency, Kyoto (Japan); Joint Institute for High Temperatures RAS, Moscow (Russian Federation); Fukuda, Y.; Nakamura, T.; Bulanov, S.V.; Hayashi, Y.; Kotaki, H.; Pirozhkov, A.S.; Kawachi, T.; Kando, M. [Quantum Beam Science Directorate, Japan Atomic Energy Agency, Kyoto (Japan); Skobelev, I.Yu.; Fortov, V.E. [Joint Institute for High Temperatures RAS, Moscow (Russian Federation); Chen, L.M.; Zhang, L.; Yan, W.C.; Yuan, D.W.; Mao, J.Y.; Wang, Z.H.; Ma, J.L. [Institute of Physics, Chinese Academy of Sciences, Beijing (China); Kato, Y. [The Graduate School for the Creation of New Photonics Industries, Hamamatsu, Shizuoka (Japan)

    2013-02-15

    A short review of our experimental studies on generation of photon and particle beams in submicron clusters irradiated by intense, high-contrast ({proportional_to} 10{sup 8}-10{sup 10}) femtosecond laser pulses is presented. It is shown that highlyefficient laser-cluster interaction allows creating bright sources of X-ray, high-energy electron and ion beams. The examples of applications of femtosecond-laser-produced cluster plasmas (FLPCP) for X-ray and ion beams radiography are presented. (copyright 2013 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  17. Thymol-based submicron emulsions exhibit antifungal activity against Fusarium graminearum and inhibit Fusarium head blight in wheat.

    Science.gov (United States)

    Gill, T A; Li, J; Saenger, M; Scofield, S R

    2016-10-01

    Fusarium graminearum is a very destructive fungal pathogen that leads to Fusarium head blight (FHB) in wheat, a disease which costs growers millions of dollars annually both in crop losses and in remediation efforts. Current countermeasures include the deployment of wheat varieties with some resistance to FHB in conjunction with timed fungicide treatments. In this article, we introduce a fungicide based on thymol, a naturally occurring plant phenolic derived from essential oils. To overcome the hydrophobicity of thymol, the thymol active was incorporated into a low-surfactant submicron emulsion with and without a carrier oil. The minimum fungicidal concentration of F. graminearum was found to be both 0·02% for thymol emulsions with and without an oil component. Time-to-kill experiments showed that thymol emulsions were able to inactivate F. graminearum in as little as 10 s at concentrations above 0·06%. Spraying the thymol emulsions (~0·1% range) on the wheat variety Bobwhite demonstrated significant reductions in FHB infection rate (number of infected spikelets). However, with 0·5% thymol, the wheat heads exhibited premature senescence. Transmission and scanning electron micrographs suggest that the mechanism of antifungal action is membrane mediated, as conidia exposed to thymol showed complete organelle disorganization and evidence of lipid emulsification. The collective experimental data suggest that thymol emulsions may be an effective naturally derived alternative to the current thymol treatments, and chemical fungicides in ameliorating FHB. This is the first thymol-derived nanoemulsion particles resuspended into water and not DMSO, exhibiting the same antibacterial/antifungal activity as previously described thymol and thyme oil treatments. This drastically reduces the environmental footprint thymol will leave if utilized as a fungicide treatment on field crops. © 2016 The Society for Applied Microbiology.

  18. Effects of submicron ammonium sulfate particles on the growth and yield of komatsuna (Brassica rapa L. var. perviridis)

    Science.gov (United States)

    Motai, Akira; Nakaba, Satoshi; Lenggoro, I. Wuled; Watanabe, Makoto; Wada, Yoshiharu; Izuta, Takeshi

    2017-11-01

    The aim of this study was to determine the effects of submicron ammonium sulfate (AS) particles on komatsuna (Brassica rapa L. cv. Hakkei) plants. First, we optimized a leaf-washing method to measure the amount of AS particles deposited on the leaf surface of the plants. Then, we used this method to determine the retention time of particles deposited on the leaf surface of the plants. We also investigated the effects of AS particles on the growth and yield of the plants. Almost all the AS particles deposited on the leaf surface were removed within 1 min washing time with ultrapure water, and ion leaching from the leaf was relatively slow but continuous during the leaf-washing procedure. On the basis of these results, we determined that 1 min was a suitable washing time to remove most of the AS particles while minimizing the influence of ion leaching from the leaf. The amount of particulate SO42- deposited on the leaf surface decreased over time, probably because AS particles deposited on the leaf surface deliquesced, allowing ions such as SO42- in the deliquescence solution to be absorbed into the leaf. The plants were grown and exposed to AS particles for 16 days in naturally lit phytotrons. The daily mean increase in the concentration of SO42- in PM2.5 by the exposure to AS particles was 22.5 μg m-3 in the phytotrons. The growth and yield of the plants were significantly reduced by the exposure to AS particles. The exposure to AS particles did not affect the leaf concentrations of nitrogen and chlorophyll, but significantly reduced stomatal conductance. Therefore, stomatal closure is one of the reasons for the AS particle-induced reductions in the growth and yield of komatsuna plants.

  19. Fuzzy Clustering

    DEFF Research Database (Denmark)

    Berks, G.; Keyserlingk, Diedrich Graf von; Jantzen, Jan

    2000-01-01

    and clustering are the basic concerns in medicine. Classification depends on definitions of the classes and their required degree of participant of the elements in the cases' symptoms. In medicine imprecise conditions are the rule and therefore fuzzy methods are much more suitable than crisp ones. Fuzzy c...

  20. High-resolution neutron and X-ray diffraction room-temperature studies of an H-FABP–oleic acid complex: study of the internal water cluster and ligand binding by a transferred multipolar electron-density distribution

    Directory of Open Access Journals (Sweden)

    E. I. Howard

    2016-03-01

    Full Text Available Crystal diffraction data of heart fatty acid binding protein (H-FABP in complex with oleic acid were measured at room temperature with high-resolution X-ray and neutron protein crystallography (0.98 and 1.90 Å resolution, respectively. These data provided very detailed information about the cluster of water molecules and the bound oleic acid in the H-FABP large internal cavity. The jointly refined X-ray/neutron structure of H-FABP was complemented by a transferred multipolar electron-density distribution using the parameters of the ELMAMII library. The resulting electron density allowed a precise determination of the electrostatic potential in the fatty acid (FA binding pocket. Bader's quantum theory of atoms in molecules was then used to study interactions involving the internal water molecules, the FA and the protein. This approach showed H...H contacts of the FA with highly conserved hydrophobic residues known to play a role in the stabilization of long-chain FAs in the binding cavity. The determination of water hydrogen (deuterium positions allowed the analysis of the orientation and electrostatic properties of the water molecules in the very ordered cluster. As a result, a significant alignment of the permanent dipoles of the water molecules with the protein electrostatic field was observed. This can be related to the dielectric properties of hydration layers around proteins, where the shielding of electrostatic interactions depends directly on the rotational degrees of freedom of the water molecules in the interface.

  1. A Nordic project on high speed low power design in sub-micron CMOS technology for mobile phones

    DEFF Research Database (Denmark)

    Olesen, Ole

    This paper is a survey paper presenting the Nordic CONFRONT project and reporting some results from the group at CIE/DTU, Denmark. The objective of the project is to demonstrate the feasibility of sub-micron CMOS for the realisation of RF front-end circuits operating at frequencies in the 1...

  2. Do nanofill or submicron composites show improved smoothness and gloss? A systematic review of in vitro studies

    NARCIS (Netherlands)

    Kaizer, M.R.; Oliveira-Ogliari, A. de; Cenci, M.S.; Opdam, N.J.M.; Moraes, R.R.

    2014-01-01

    OBJECTIVES: Despite nanofill and submicron composites' aim to provide high initial polishing combined with superior smoothness and gloss retention, the question still remains whether clinicians should consider using these new materials over traditional microhybrids. The aim of this paper was to

  3. Submicron InP DHBT technology for high-speed high-swing mixed-signal ICs

    DEFF Research Database (Denmark)

    Godin, Jean; Nodjiadjim, V.; Riet, Muriel

    2008-01-01

    We report on the development of a submicron InP DHBT technology, optimized for the fabrication of 50-GHz-clock mixed signal ICs. In-depth study of device geometry and structure has allowed to get the needed performances and yield. Special attention has been paid to critical thermal behavior. Vari...

  4. In situ quantitative measurement of concentration profiles in a microreactor with submicron resolution using multiplex CARS microscopy

    NARCIS (Netherlands)

    Schafer, D.; Squier, J.A.; van Maarseveen, J.; Bonn, D.; Bonn, M.; Müller, M.

    2008-01-01

    In situ quantitative imaging of concentration profiles of reactants and products inside a microfluidic reactor is achieved, with submicron spatial resolution with similar to mM sensitivity and on similar to ms time scales, for a given position. The label-free approach relies on quantitative

  5. Organic solar cells with submicron-thick polymer:fullerene bulk heterojunction films

    Science.gov (United States)

    Lee, Seungsoo; Nam, Sungho; Kim, Hwajeong; Kim, Youngkyoo

    2010-09-01

    We report the viability of organic solar cells with submicron-thick bulk heterojunction films, which were fabricated by mixing poly(3-hexylthiophene) and [6,6]-phenyl-C61-butyric acid methyl ester at a solid concentration of 90 mg/ml. To elucidate the physics behind the thick film solar cells, optical transmittance and electrical characteristics were compared for film thicknesses between 520 and 1000 nm. Results showed that the device (520 nm thick film; efficiency=3.68%) exhibited similar performance to that of a control device (170 nm thick). A decreasing device performance was measured for much thicker films (efficiency=0.34% for the 1000 nm thick device).

  6. Submicron optical waveguides and microring resonators fabricated by selective oxidation of tantalum.

    Science.gov (United States)

    Rabiei, Payam; Ma, Jichi; Khan, Saeed; Chiles, Jeff; Fathpour, Sasan

    2013-03-25

    Submicron tantalum pentoxide ridge and channel optical waveguides and microring resonators are demonstrated on silicon substrates by selective oxidation of the refractory metal, tantalum. The novel method eliminates the surface roughness problem normally introduced during dry etching of waveguide sidewalls and also simplifies fabrication of directional couplers. It is shown that the measured propagation loss is independent of the waveguide structure and thereby limited by the material loss of tantalum pentoxide in waveguides core regions. The achieved microring resonators have cross-sectional dimensions of ~600 nm × ~500 nm, diameters as small as 80 µm with a quality, Q, factor of 4.5 × 10(4), and a finesse of 120.

  7. Stochastic process variation in deep-submicron CMOS circuits and algorithms

    CERN Document Server

    Zjajo, Amir

    2014-01-01

    One of the most notable features of nanometer scale CMOS technology is the increasing magnitude of variability of the key device parameters affecting performance of integrated circuits. The growth of variability can be attributed to multiple factors, including the difficulty of manufacturing control, the emergence of new systematic variation-generating mechanisms, and most importantly, the increase in atomic-scale randomness, where device operation must be described as a stochastic process. In addition to wide-sense stationary stochastic device variability and temperature variation, existence of non-stationary stochastic electrical noise associated with fundamental processes in integrated-circuit devices represents an elementary limit on the performance of electronic circuits. In an attempt to address these issues, Stochastic Process Variation in Deep-Submicron CMOS: Circuits and Algorithms offers unique combination of mathematical treatment of random process variation, electrical noise and temperature and ne...

  8. High Proportions of Sub-micron Particulate Matter in Icelandic Dust Storms in 2015

    Science.gov (United States)

    Dagsson Waldhauserova, Pavla; Arnalds, Olafur; Olafsson, Haraldur; Magnusdottir, Agnes

    2017-04-01

    Iceland is extremely active dust region and desert areas of over 44,000 km2 acknowledge Iceland as the largest Arctic and European desert. Frequent dust events, up to 135 dust days annually, transport dust particles far distances towards the Arctic and Europe. Satellite MODIS pictures have revealed dust plumes exceeding 1,000 km. The annual dust deposition was calculated as 40.1 million tons yr-1. Two dust storms were measured in transverse horizontal profile about 90 km far from different dust sources in southwestern Iceland in the summer of 2015. Aerosol monitor DustTrak DRX 8533EP was used to measure PM mass concentrations corresponding to PM1, PM2.5, PM4, PM10 and the total PM15 at several places within the dust plume. Images from camera network operated by the Icelandic Road and Coastal Administration were used to estimate the visibility and spatial extent of measured dust events. A numerical simulation of surface winds was carried out with the numerical model HIRLAM with horizontal resolution of 5 km and used to calculate the total dust flux from the sources. The in situ measurements inside the dust plumes showed that aeolian dust can be very fine. The study highlights that suspended volcanic dust in Iceland causes air pollution with extremely high PM1 concentrations comparable to the polluted urban stations in Europe or Asia rather than reported dust event observations from around the world. The PM1/PM2.5 ratios are generally low during dust storms outside of Iceland, much lower than > 0.9 and PM1/PM10 ratios of 0.34-0.63 found in our study. It shows that Icelandic volcanic dust consists of higher proportion of submicron particles compared to crustal dust. The submicron particles are predicted to travel long distances. Moreover, such submicron particles pose considerable health risk because of high potential for entering the lungs. Icelandic volcanic glass has often fine pipe-vesicular structures known from asbestos and high content of heavy metals. Previous

  9. The fabrication of integrated carbon pipes with sub-micron diameters

    Science.gov (United States)

    Kim, B. M.; Murray, T.; Bau, H. H.

    2005-08-01

    A method for fabricating integrated carbon pipes (nanopipettes) of sub-micron diameters and tens of microns in length is demonstrated. The carbon pipes are formed from a template consisting of the tip of a pulled alumino-silicate glass capillary coated with carbon deposited from a vapour phase. This method renders carbon nanopipettes without the need for ex situ assembly and facilitates parallel production of multiple carbon-pipe devices. An electric-field-driven transfer of ions in a KCl solution through the integrated carbon pipes exhibits nonlinear current-voltage (I-V) curves, markedly different from the Ohmic I-V curves observed in glass pipettes under similar conditions. The filling of the nanopipette with fluorescent suspension is also demonstrated.

  10. EQUIPMENT FOR NONDESTRUCTIVE TESTING OF SILICON WAFERS SUBMICRON TOPOLOGY DURING THE FABRICATION OF INTEGRATED CIRCUITS

    Directory of Open Access Journals (Sweden)

    S. A. Chizhik

    2013-01-01

    Full Text Available The advantages of using an atomic force microscopy in manufacturing of submicron integrated circuits are described. The possibilities of characterizing the surface morphology and the etching profile for silicon substrate and bus lines, estimation of the periodicity and size of bus lines, geometrical stability for elementary bus line are shown. Methods of optical and atomic force microcopies are combined in one diagnostic unit. Scanning  probe  microscope  (SPM  200  is  designed  and  produced.  Complex  SPM  200  realizes  nondestructive control of microelectronics elements made on silicon wafers up to 200 mm in diameter and it is introduced by JSC «Integral» for the purpose of operational control, metrology and acceptance of the final product.

  11. Pressing induced polymorphic phase transition in submicron-sized gamma-HMX

    Science.gov (United States)

    Moore, David; Lee, Kien-Yin

    2007-06-01

    Submicron HMX has been produced and characterized to be less sensitive than impact standard HMX in small-scale sensitivity tests. The sm-HMX was found to be the gamma polymorph and to be stable under ambient conditions for at least a year. Pressing of sm-HMX in a small diameter pellet press at pressures from 10 000 psi to 31 000 psi and 1 to 5 minute hold times was found to promote the gamma to beta polymorphic phase transition. The fraction converted and rate of conversion versus time after pellet removal from the press were found to fit a sigmoidal curve, indicating nucleation and growth as a possible polymorphic transition mechanism.

  12. A 45 nm Stacked CMOS Image Sensor Process Technology for Submicron Pixel.

    Science.gov (United States)

    Takahashi, Seiji; Huang, Yi-Min; Sze, Jhy-Jyi; Wu, Tung-Ting; Guo, Fu-Sheng; Hsu, Wei-Cheng; Tseng, Tung-Hsiung; Liao, King; Kuo, Chin-Chia; Chen, Tzu-Hsiang; Chiang, Wei-Chieh; Chuang, Chun-Hao; Chou, Keng-Yu; Chung, Chi-Hsien; Chou, Kuo-Yu; Tseng, Chien-Hsien; Wang, Chuan-Joung; Yaung, Dun-Nien

    2017-12-05

    A submicron pixel's light and dark performance were studied by experiment and simulation. An advanced node technology incorporated with a stacked CMOS image sensor (CIS) is promising in that it may enhance performance. In this work, we demonstrated a low dark current of 3.2 e-/s at 60 °C, an ultra-low read noise of 0.90 e-·rms, a high full well capacity (FWC) of 4100 e-, and blooming of 0.5% in 0.9 μm pixels with a pixel supply voltage of 2.8 V. In addition, the simulation study result of 0.8 μm pixels is discussed.

  13. Vectors and submicron precision: redundancy and 3D stacking in silicon pixel detectors

    CERN Document Server

    Heijne, E H M; Wong, W; Idarraga, J; Visser, J; Jakubek, J; Leroy, C; Turecek, D; Visschers, J; Pospisil, S; Ballabriga, R; Vykydal, Z; Vermeulen, J; Plackett, R; Heijne, E H M; Llopart, X; Boltje, D; Campbell, M

    2010-01-01

    Measurements are shown of GeV pions and muons in two 300 mu m thick, Si Medipix pixel detector assemblies that are stacked on top of each other, with a 25 mu m thick brass foil in between. In such a radiation imaging semiconductor matrix with a large number of pixels along the particle trail, one can determine local space vectors for the particle trajectory instead of points. This improves pattern recognition and track reconstruction, especially in a crowded environment. Stacking of sensor planes is essential for resolving directional ambiguities. Signal charge sharing can be employed for measuring positions with submicron precision. In the measurements one notices accompanying `delta' electrons that emerge outside the particle trail, far beyond the boundaries of the 55 mu m pixel cells. The frequency of such corrupted position measurements is similar to one per 2.5mm of traversed Si.

  14. Cluster Headache.

    Science.gov (United States)

    Salvesen

    1999-11-01

    The care of patients with cluster headache has at least two goals: 1) immediately abolishing an ongoing attack and 2) stopping or shortening a bout (a cluster period). The fierceness and the relative brevity of the attacks dictate the use of a fast-acting agent. There are probably three agents fulfilling these criteria: sumatriptan (by subcutaneous injection), oxygen (inhaled through a face mask), and ergotamines (by injection or, perhaps, sublingual tablets). An abundance of data from controlled studies as well as recent clinical experience probably favors sumatriptan as the most effective alternative, the most significant drawback being its high cost. Oxygen inhalation is free of side effects and may be effective but is inconvenient to use. Ergotamines in tablet form act less rapidly, and there are more contraindications to their use. In short-term prophylaxis, however, ergotamine may still be a drug of choice if the timing of the attacks allows planned use of the drug shortly before the attack. If the timing is more irregular, steroids may at least temporarily break a cycle (eg, prednisolone, 60 or 80 mg/d, gradually tapered to zero in 3 to 4 weeks). If more long-lasting prophylaxis is needed or expected, lithium carbonate, 900 mg/d, or verapamil, 360 mg/d, both have reasonable response rates. As for chronic cluster headache, lithium probably will still be the drug of choice. For a very limited group of patients with chronic cluster headache, surgery may be a last resort. The best surgical options are probably radiofrequency rhizotomy or microvascular decompression of the trigeminal nerve.

  15. Path integral molecular dynamic study of nuclear quantum effect on small chloride water clusters of Cl{sup −}(H{sub 2}O){sub 1–4}

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Qi [Department of Chemistry, Tsukuba University, 1-1-1 Tennodai, Tsukuba 305-8571 (Japan); Suzuki, Kimichi [Research Institute for Nanosystem, National Institute of Advanced Industrial Science and Technology, Chuo-2, 1-1-1, Umezono, Tsukuba, Ibaraki 305-8568 (Japan); Nagashima, Umpei, E-mail: u.nagashima@aist.go.jp [Department of Chemistry, Tsukuba University, 1-1-1 Tennodai, Tsukuba 305-8571 (Japan); Research Institute for Nanosystem, National Institute of Advanced Industrial Science and Technology, Chuo-2, 1-1-1, Umezono, Tsukuba, Ibaraki 305-8568 (Japan); Tachikawa, Masanori [Quantum Chemistry Division, Graduate School of Science, Yokohama-city University, Seto 22-2, Kanazawa-ku, Yokohama 236-0027 (Japan); Yan, Shiwei [College of Nuclear Science and Technology, Beijing Normal University, Beijing 100875 (China)

    2013-06-20

    Highlights: ► PIMD simulations with PM6-DH+ potential are carried out for Cl{sup −}(H{sub 2}O){sub n} clusters. ► The probability for single/multi shell structures is decreased/increased due to NQE. ► The ionic HB strength in the first hydration shell is increasing with cluster size. ► The correlations between δ and other vibration motions are discussed. - Abstract: The nuclear quantum effect, which plays important roles on ionic hydrogen bonded structures of Cl{sup −}(H{sub 2}O){sub n} (n = 1–4) clusters, was explored by carrying out path integral molecular dynamic simulations. An outer shell coordinate r{sup l}(Cl⋯O) is selected to display the rearrangement of single and multi hydration shell cluster structures. By incorporating the nuclear quantum effect, it is shown that the probability for single shell structures is decreased while the probability for multi shell structures is increased. On the other hand, the correlations between changing of bonded H{sup ∗} atom to Cl{sup −} (defined as δ) and other cluster vibration coordinates are studied. We have found that δ strongly correlates with proton transfer motion while it has little correlation with ion–water stretching motion. Contrary to θ(H–O–H{sup ∗}) coordinate, the correlations between δ and other coordinates are decreased by inclusion of nuclear quantum effect. The results indicate that the water–water hydrogen bond interactions are encouraged by quantum simulations.

  16. Analysis of major air pollutants and submicron particles in New York City and Long Island

    Science.gov (United States)

    Masiol, M.; Hopke, P. K.; Felton, H. D.; Frank, B. P.; Rattigan, O. V.; Wurth, M. J.; LaDuke, G. H.

    2017-01-01

    A year-long sampling campaign of major air pollutants and submicron particle number size distributions was conducted at two sites taken as representative of city-wide air quality in New York City and Long Island, respectively. A number of species were quantified with hourly time resolution, including particle number concentrations in 6 size ranges (20-30 nm, 30-50 nm, 50-70 nm, 70-100 nm, 100-200 nm, and >200 nm), nitrogen oxides, sulfur dioxide, ozone, carbon monoxide, methane, non-methane hydrocarbons, PM2.5 mass concentration and some PM major components (sulfate, organic and elemental carbon). Hourly concentrations of primary and secondary organic carbon were estimated using the EC tracer method. Data were matched with weather parameters and air parcel back-trajectories. A series of tools were thus applied to: (i) study the seasonal, weekly, diurnal cycles of pollutants; (ii) investigate the relationships amongst pollutants through correlation and lagged correlation analyses; (iii) depict the role of atmospheric photochemical processes; (iv) examine the location of the potential sources by mean of conditional bivariate probability function analysis and (v) investigate the role of regional transport of air masses to the concentrations of analyzed species. Results indicate that concentrations of NOx, SO2, CO, non-methane hydrocarbons, primary OC and EC are predominantly determined by local sources, but are also affected by regional transports of polluted air masses. On the contrary, the transport of continental polluted air masses has a main effect in raising the concentrations of secondary PM2.5 (sulfate and secondary organic carbon). By providing direct information on the concentrations and trends of key pollutants and submicron particle number concentrations, this study finally enables some general considerations about air quality status and atmospheric processes over the New York City metropolitan area.

  17. Bacterial characterization in ambient submicron particles during severe haze episodes at Ji'nan, China.

    Science.gov (United States)

    Xu, Caihong; Wei, Min; Chen, Jianmin; Wang, Xinfeng; Zhu, Chao; Li, Jiarong; Zheng, Lulu; Sui, Guodong; Li, Weijun; Wang, Wenxing; Zhang, Qingzhu; Mellouki, Abdelwahid

    2017-02-15

    In January 2014, severe haze episodes which sweep across Chinese cities have attracted public concern and interest at home and abroad. In addition to the physicochemical properties of air pollutants, bacteria are thought to be responsible for the spread of respiratory diseases and various allergies. We attempted the bacterial characterization of submicron particles (PM 0.18-0.32 , PM 0.32-0.56 , and PM 0.56-1 ) under severe haze episodes using high-throughput sequencing and real-time quantitative PCR detecting system based on 21 samples collected from January to March 2014 at Ji'nan, China. The high bacterial concentration in PM 0.32-0.56 (7314cells m -3 ), PM 0.18-0.32 (7212cells m -3 ), and PM 0.56-1 (6982cells m -3 ) showed significant negative correlations with SO 2 , NO 2, and O 3 . Under sufficient sequencing depth, 37 phyla, 71 classes, 137 orders, 236 families, and 378 genera were classified, and the bacterial community structure varied significantly in different size fractions. For example, Holophagaceae (Acidobacteria) in PM 0.32-0.56 showed 6-fold higher abundance than that in PM 0.18-0.32 . Moreover, functional categories and bacterial species (Lactococcus piscium, Pseudomonas fragi, Streptococcus agalactiae, and Pseudomonas cichorii) that may potentially be responsible for infections and allergies were also discovered. Source track analysis showed that the ambient bacteria mainly originated from soils, leaf surfaces, and feces. Our results highlighted the importance of airborne microbial communities by understanding the concentration, structure, ecological and health effects, especially those in submicron particles during haze episodes. Copyright © 2016. Published by Elsevier B.V.

  18. Regional Innovation Clusters

    Data.gov (United States)

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

  19. Phase transformation and intense 2.7 μm emission from Er3+ doped YF3/YOF submicron-crystals.

    Science.gov (United States)

    Chai, Guanqi; Dong, Guoping; Qiu, Jianrong; Zhang, Qinyuan; Yang, Zhongmin

    2013-01-01

    Yttrium fluoride YF3:Er(3+) and yttrium oxyfluoride YOF:Er(3+) submicron-crystals with mid-infrared fluorescent emissions were synthesized for the first time. The rhombohedral phase YOF submicron-crystals were synthesized by the crystalline phase transformation from pure orthorhombic YF3 submicron-crystals, which were prepared by co-precipitation method. The composition and morphology were characterized by X-ray diffraction (XRD), scanning electron microscope (SEM) and transmission electron microscopy (TEM), which showed that submicron-crystals were quasi-spherical with the particle size of ~400 nm. A novel formation mechanism of YOF submicron-crystals was proposed. Photoluminescence (PL) spectra indicated the 2.7 μm emission of Er(3+) has remarkably enhanced with the increase of Er(3+) doping concentration, and a novel dynamic circulatory energy transfer mechanism was proposed. Fourier transform infrared spectra (FTIR) were used to demonstrate the change of hydroxyl content. These oxyfluoride submicron-crystals provide a new material for nano/submicron-crystals-glass composites, and open a brand new field for the realization of mid-infrared micro/nano-lasers.

  20. Water

    Science.gov (United States)

    ... environment and your health: Green living Sun Water Health effects of water pollution How to protect yourself from water pollution Air Chemicals Noise Quizzes Links to more information girlshealth glossary girlshealth. ...

  1. Highly transparent poly(glycidyl methacrylate-co-acryloisobutyl POSS) for 100 μm-thick submicron patterns with an aspect ratio over 100.

    Science.gov (United States)

    Kim, Kwanghyun; Yu, Sunyoung; Kim, Sung-Wook; Kim, Taegeon; Kim, Sang-Min; Kang, Se-Young; Han, Seung Min; Jang, Ji-Hyun

    2017-07-18

    This is the first report on the fabrication of defect-free submicron structures with more than 100 μm thickness and an aspect ratio over 100. Highly transparent poly(glycidyl methacrylate-co-acryloisobutyl POSS) (PGP) was synthesized via radical polymerization. The mechanical properties of the PGP submicron structure displayed a Young's modulus of 6.09 GPa and a hardness of 0.16 GPa, 4.2 and 8 times, respectively, than those of SU8 nanopatterns. These enhancements enable the utilization of ultrathick 2D-/3D-submicron structures as an ideal platform for microelectromechanical systems, big data storage systems, energy devices, etc.

  2. Water Innovation and Technology

    Science.gov (United States)

    Water technologies are a specific sector that EPA works to address through the water technology cluster, aging infrastructure research, green infrastructure, and major industry meetings such as WEFTEC.

  3. The Evolution of Total Phenolic Compounds and Antioxidant Activities during Ripening of Grapes (Vitis vinifera L., cv. Tempranillo Grown in Semiarid Region: Effects of Cluster Thinning and Water Deficit

    Directory of Open Access Journals (Sweden)

    Inmaculada Garrido

    2016-11-01

    Full Text Available A study was made of how water status (rainfed vs. irrigated and crop load (no cluster thinning vs. cluster thinning can together affect the grapes of Vitis vinifera cv. Tempranillo vines growing in a semiarid zone of Extremadura (Spain. The grapes were monitored at different stages of ripening, measuring the peroxidase (POX and superoxide dismutase (SOD antioxidant activities and the phenolic content (flavonoids and phenylpropanoids, together with other parameters. The irrigation regime was adjusted to provide 100% of crop evapotranspiration (ETc. The findings confirmed previous results that both thinning and water deficit advance ripening, while irrigation and high crop load (no thinning lengthen the growth cycle. The SOD activity remained practically constant throughout ripening in the thinned treatments and was always lower than in the unthinned treatments, an aspect which could have been the cause of the observed greater level of lipid peroxidation in the water deficit, thinned treatment. The nonspecific peroxidase activity was very low, especially in the thinned treatments. The effect of thinning was enhanced when combined with water deficit, inducing increases in phenylpropanoids and, above all, flavonoids at the harvest stage of ripening, while leaving the polyphenol oxidase activity (PPO unaffected.

  4. The Evolution of Total Phenolic Compounds and Antioxidant Activities during Ripening of Grapes (Vitis vinifera L., cv. Tempranillo) Grown in Semiarid Region: Effects of Cluster Thinning and Water Deficit.

    Science.gov (United States)

    Garrido, Inmaculada; Uriarte, David; Hernández, Marcos; Llerena, José Luis; Valdés, María Esperanza; Espinosa, Francisco

    2016-11-17

    A study was made of how water status (rainfed vs. irrigated) and crop load (no cluster thinning vs. cluster thinning) can together affect the grapes of Vitis vinifera cv. Tempranillo vines growing in a semiarid zone of Extremadura (Spain). The grapes were monitored at different stages of ripening, measuring the peroxidase (POX) and superoxide dismutase (SOD) antioxidant activities and the phenolic content (flavonoids and phenylpropanoids), together with other parameters. The irrigation regime was adjusted to provide 100% of crop evapotranspiration (ETc). The findings confirmed previous results that both thinning and water deficit advance ripening, while irrigation and high crop load (no thinning) lengthen the growth cycle. The SOD activity remained practically constant throughout ripening in the thinned treatments and was always lower than in the unthinned treatments, an aspect which could have been the cause of the observed greater level of lipid peroxidation in the water deficit, thinned treatment. The nonspecific peroxidase activity was very low, especially in the thinned treatments. The effect of thinning was enhanced when combined with water deficit, inducing increases in phenylpropanoids and, above all, flavonoids at the harvest stage of ripening, while leaving the polyphenol oxidase activity (PPO) unaffected.

  5. Sub-micron Polymer–Zeolitic Imidazolate Framework Layered Hybrids via Controlled Chemical Transformation of Naked ZnO Nanocrystal Films

    Energy Technology Data Exchange (ETDEWEB)

    Meckler, Stephen M.; Li, Changyi; Queen, Wendy L.; Williams, Teresa E.; Long, Jeffrey R.; Buonsanti, Raffaella; Milliron, Delia J.; Helms, Brett A.

    2015-11-24

    Here we show that sub-micron coatings of zeolitic imidazolate frameworks (ZIFs) and even ZIF–ZIF bilayers can be grown directly on polymers of intrinsic microporosity from zinc oxide (ZnO) nanocrystal precursor films, yielding a new class of all-microporous layered hybrids. The ZnO-to-ZIF chemical transformation proceeded in less than 30 min under microwave conditions using a solution of the imidazole ligand in N,N-dimethylformamide (DMF), water, or mixtures thereof. By varying the ratio of DMF to water, it was possible to control the morphology of the ZIF-on-polymer from isolated crystallites to continuous films. Grazing incidence X-ray diffraction was used to confirm the presence of crystalline ZIF in the thin films, and X-ray absorption spectroscopy was used to quantify film purity, revealing films with little to no residual ZnO. The role solvent plays in the transformation mechanism is discussed in light of these findings, which suggest the ZnO nanocrystals may be necessary to localize heterogeneous nucleation of the ZIF to the polymer surface.

  6. Sub-micron Polymer–Zeolitic Imidazolate Framework Layered Hybrids via Controlled Chemical Transformation of Naked ZnO Nanocrystal Films

    Energy Technology Data Exchange (ETDEWEB)

    Meckler, Stephen M.; Li, Changyi; Queen, Wendy L. [Department; Williams, Teresa E.; Long, Jeffrey R.; Buonsanti, Raffaella; Milliron, Delia J. [McKetta; Helms, Brett A.

    2015-11-02

    Here we show that sub-micron coatings of zeolitic imidazolate frameworks (ZIFs) and even ZIF–ZIF bilayers can be grown directly on polymers of intrinsic microporosity from zinc oxide (ZnO) nanocrystal precursor films, yielding a new class of all-microporous layered hybrids. The ZnO-to-ZIF chemical transformation proceeded in less than 30 min under microwave conditions using a solution of the imidazole ligand in N,N-dimethylformamide (DMF), water, or mixtures thereof. By varying the ratio of DMF to water, it was possible to control the morphology of the ZIF-on-polymer from isolated crystallites to continuous films. Grazing incidence X-ray diffraction was used to confirm the presence of crystalline ZIF in the thin films, and X-ray absorption spectroscopy was used to quantify film purity, revealing films with little to no residual ZnO. The role solvent plays in the transformation mechanism is discussed in light of these findings, which suggest the ZnO nanocrystals may be necessary to localize heterogeneous nucleation of the ZIF to the polymer surface.

  7. Impact of adding hand-washing and water disinfection promotion to oral cholera vaccination on diarrhoea-associated hospitalization in Dhaka, Bangladesh: evidence from a cluster randomized control trial.

    Science.gov (United States)

    Najnin, Nusrat; Leder, Karin; Qadri, Firdausi; Forbes, Andrew; Unicomb, Leanne; Winch, Peter J; Ram, Pavani K; Leontsini, Elli; Nizame, Fosiul A; Arman, Shaila; Begum, Farzana; Biswas, Shwapon K; Clemens, John D; Ali, Mohammad; Cravioto, Alejandro; Luby, Stephen P

    2017-09-02

    Information on the impact of hygiene interventions on severe outcomes is limited. As a pre-specified secondary outcome of a cluster-randomized controlled trial among >400 000 low-income residents in Dhaka, Bangladesh, we examined the impact of cholera vaccination plus a behaviour change intervention on diarrhoea-associated hospitalization. Ninety neighbourhood clusters were randomly allocated into three areas: cholera-vaccine-only; vaccine-plus-behaviour-change (promotion of hand-washing with soap plus drinking water chlorination); and control. Study follow-up continued for 2 years after intervention began. We calculated cluster-adjusted diarrhoea-associated hospitalization rates using data we collected from nearby hospitals, and 6-monthly census data of all trial households. A total of 429 995 people contributed 500 700 person-years of data (average follow-up 1.13 years).Vaccine coverage was 58% at the start of analysis but continued to drop due to population migration. In the vaccine-plus-behaviour-change area, water plus soap was present at 45% of hand-washing stations; 4% of households had detectable chlorine in stored drinking water. Hospitalization rates were similar across the study areas [events/1000 person-years, 95% confidence interval (CI), cholera-vaccine-only: 9.4 (95% CI: 8.3-10.6); vaccine-plus-behaviour-change: 9.6 (95% CI: 8.3-11.1); control: 9.7 (95% CI: 8.3-11.6)]. Cholera cases accounted for 7% of total number of diarrhoea-associated hospitalizations. Neither cholera vaccination alone nor cholera vaccination combined with behaviour-change intervention efforts measurably reduced diarrhoea-associated hospitalization in this highly mobile population, during a time when cholera accounted for a small fraction of diarrhoea episodes. Affordable community-level interventions that prevent infection from multiple pathogens by reliably separating faeces from the environment, food and water, with minimal behavioural demands on impoverished communities

  8. Binary systems from quantum cluster equilibrium theory.

    Science.gov (United States)

    Brüssel, Marc; Perlt, Eva; Lehmann, Sebastian B C; von Domaros, Michael; Kirchner, Barbara

    2011-11-21

    An extension of the quantum cluster equilibrium theory to treat binary mixtures is introduced in this work. The necessary equations are derived and a possible implementation is presented. In addition an alternative sampling procedure using widely available experimental data for the quantum cluster equilibrium approach is suggested and tested. An illustrative example, namely, the binary mixture of water and dimethyl sulfoxide, is given to demonstrate the new approach. A basic cluster set is introduced containing the relevant cluster motifs. The populations computed by the quantum cluster equilibrium approach are compared to the experimental data. Furthermore, the excess Gibbs free energy is computed and compared to experiments as well.

  9. Trends and sources of ozone and sub-micron aerosols at the Mt. Bachelor Observatory during 2004-2015

    Science.gov (United States)

    Zhang, L.; Jaffe, D. A.; Hee, J.

    2016-12-01

    Tropospheric ozone (O3) and airborne particles have significant impacts on human health and the environment. The Mt. Bachelor Observatory (MBO, 2.8 km a.s.l.) in Central Oregon, USA, now has one of the longest continuous free tropospheric records of O3, CO and aerosols in North America. In this study, we report on sources and trends of O3 and sub-micron aerosol scattering at MBO for 2004-2015. For O3, the seasonal cycle shows a bimodal pattern with peaks in April and July, while aerosol scattering (σsp) is lognormally distributed with a very high average in August and a smaller maximum in May. Mean O3 concentrations show a positive and significant trend in all seasons except winter, with an increase of approximately 0.6 ppb/year. This trend appears to be driven by Asian pollution in spring and regional wildfires in summer. For aerosol scattering, we see a significant increase only in summer, driven by recent increases in wildfire activity in the western US. Monthly criteria for isolating free troposphere (FT) and boundary layer (BL) air masses at MBO were obtained based on comparison of MBO water vapor (WV) distributions to those of Salem (SLE) and Medford (MFR), Oregon at equivalent pressure level. In all seasons, FT O3 is, on average, higher than BL O3, but the seasonal patterns are rather similar. For σsp the mean in summer is significantly higher than the FT, indicating the importance of regional wildfire smoke. We have identified four types of air masses that impact O3, CO and aerosols: Asian long range transport (ALRT), regional wildfires, regional industrial pollution, and upper troposphere and lower stratosphere (UTLS) intrusions. Over the 12 years of observations, we have identified 204 individual plume events based on the criteria of 8 consecutive polluted hours with elevated σsp, O3 or CO. Multi-pollutant correlations and backward trajectories were used to differentiate background source categories. A series of enhancement ratios (ERs) including

  10. Trends and sources of ozone and sub-micron aerosols at the Mt. Bachelor Observatory (MBO) during 2004-2015

    Science.gov (United States)

    Zhang, Lei; Jaffe, Daniel A.

    2017-09-01

    In this paper, we report the climatology of tropospheric ozone (O3) and sub-micron aerosol scattering at the Mt. Bachelor Observatory (MBO, 2.8 km asl) in central Oregon, USA, during 2004-2015. The seasonal cycle for O3 showed a bimodal pattern with peaks in April and July, while aerosol scattering (σsp) was lognormally distributed with a very high peak in August and a smaller peak in May. The mean O3 concentrations showed positive and significant trends in all seasons except winter, with a slope of 0.6-0.8 ppbv yr-1. Monthly criteria for isolating free tropospheric (FT) and boundary layer influenced (BLI) air masses at MBO were obtained based on comparison of MBO water vapor (WV) distributions to those of Salem (SLE) and Medford (MFR), Oregon, at equivalent pressure level. In all seasons, FT O3 was, on average, higher than BLI O3, but the seasonal patterns were rather similar. For σsp the FT mean in spring was higher, but the BLI mean in summer was significantly higher, indicating the importance of regional wildfire smoke. To better understand the causes for the seasonal and interannual trends at MBO, we identified four major categories of air masses that impact O3, carbon monoxide (CO) and aerosols: upper troposphere and lower stratosphere (UTLS) O3 intrusion, Asian long-range transport (ALRT), Arctic air pollution (AAP) and plumes from the Pacific Northwest region (PNW). ALRT and PNW plumes can be further divided into wildfires (WF), industrial pollution (IP) and mineral dust (MD). Over the 12 years of observations, 177 individual plume events have been identified. Enhancement ratios (ERs) and Ångström exponents (AEs) of aerosols were calculated for all events. The lowest slope of Δσsp/ΔO3 is a unique feature of UTLS events. PNW-WF events have the highest averages for Δσsp/ΔCO, Δσsp/ΔO3 and Δσsp/ΔNOy compared to other events. These ERs decrease during long-range transport due to the shorter residence time of aerosols compared to the other

  11. Water

    Science.gov (United States)

    Leopold, Luna Bergere; Baldwin, Helene L.

    1962-01-01

    What do you use water for?If someone asked you this question you would probably think right away of water for drinking. Then you would think of water for bathing, brushing teeth, flushing the toilet. Your list would get longer as you thought of water for cooking, washing the dishes, running the garbage grinder. Water for lawn watering, for play pools, for swimming pools, for washing the car and the dog. Water for washing machines and for air conditioning. You can hardly do without water for fun and pleasure—water for swimming, boating, fishing, water-skiing, and skin diving. In school or the public library, you need water to wash your hands, or to have a drink. If your home or school bursts into flames, quantities of water are needed to put it out.In fact, life to Americans is unthinkable without large supplies of fresh, clean water. If you give the matter a little thought, you will realize that people in many countries, even in our own, may suffer from disease and dirt simply because their homes are not equipped with running water. Imagine your own town if for some reason - an explosion, perhaps - water service were cut off for a week or several weeks. You would have to drive or walk to a neighboring town and bring water back in pails. Certainly if people had to carry water themselves they might not be inclined to bathe very often; washing clothes would be a real chore.Nothing can live without water. The earth is covered by water over three-fourths of its surface - water as a liquid in rivers, lakes and oceans, and water as ice and snow on the tops of high mountains and in the polar regions. Only one-quarter of our bodies is bone and muscle; the other three-fourths is made of water. We need water to live, and so do plants and animals. People and animals can live a long time without food, but without water they die in a few days. Without water, everything would die, and the world would turn into a huge desert.

  12. Acoustic Emission Patterns and the Transition to Ductility in Sub-Micron Scale Laboratory Earthquakes

    Science.gov (United States)

    Ghaffari, H.; Xia, K.; Young, R.

    2013-12-01

    We report observation of a transition from the brittle to ductile regime in precursor events from different rock materials (Granite, Sandstone, Basalt, and Gypsum) and Polymers (PMMA, PTFE and CR-39). Acoustic emission patterns associated with sub-micron scale laboratory earthquakes are mapped into network parameter spaces (functional damage networks). The sub-classes hold nearly constant timescales, indicating dependency of the sub-phases on the mechanism governing the previous evolutionary phase, i.e., deformation and failure of asperities. Based on our findings, we propose that the signature of the non-linear elastic zone around a crack tip is mapped into the details of the evolutionary phases, supporting the formation of a strongly weak zone in the vicinity of crack tips. Moreover, we recognize sub-micron to micron ruptures with signatures of 'stiffening' in the deformation phase of acoustic-waveforms. We propose that the latter rupture fronts carry critical rupture extensions, including possible dislocations faster than the shear wave speed. Using 'template super-shear waveforms' and their network characteristics, we show that the acoustic emission signals are possible super-shear or intersonic events. Ref. [1] Ghaffari, H. O., and R. P. Young. "Acoustic-Friction Networks and the Evolution of Precursor Rupture Fronts in Laboratory Earthquakes." Nature Scientific reports 3 (2013). [2] Xia, Kaiwen, Ares J. Rosakis, and Hiroo Kanamori. "Laboratory earthquakes: The sub-Rayleigh-to-supershear rupture transition." Science 303.5665 (2004): 1859-1861. [3] Mello, M., et al. "Identifying the unique ground motion signatures of supershear earthquakes: Theory and experiments." Tectonophysics 493.3 (2010): 297-326. [4] Gumbsch, Peter, and Huajian Gao. "Dislocations faster than the speed of sound." Science 283.5404 (1999): 965-968. [5] Livne, Ariel, et al. "The near-tip fields of fast cracks." Science 327.5971 (2010): 1359-1363. [6] Rycroft, Chris H., and Eran Bouchbinder

  13. Sub-micron resolution high-speed spectral domain optical coherence tomography in quality inspection for printed electronics

    Science.gov (United States)

    Czajkowski, J.; Lauri, J.; Sliz, R.; Fält, P.; Fabritius, T.; Myllylä, R.; Cense, B.

    2012-04-01

    We present the use of sub-micron resolution optical coherence tomography (OCT) in quality inspection for printed electronics. The device used in the study is based on a supercontinuum light source, Michelson interferometer and high-speed spectrometer. The spectrometer in the presented spectral-domain optical coherence tomography setup (SD-OCT) is centered at 600 nm and covers a 400 nm wide spectral region ranging from 400 nm to 800 nm. Spectra were acquired at a continuous rate of 140,000 per second. The full width at half maximum of the point spread function obtained from a Parylene C sample was 0:98 m. In addition to Parylene C layers, the applicability of sub-micron SD-OCT in printed electronics was studied using PET and epoxy covered solar cell, a printed RFID antenna and a screen-printed battery electrode. A commercial SD-OCT system was used for reference measurements.

  14. 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.

  15. Stable prenucleation calcium carbonate clusters.

    Science.gov (United States)

    Gebauer, Denis; Völkel, Antje; Cölfen, Helmut

    2008-12-19

    Calcium carbonate forms scales, geological deposits, biominerals, and ocean sediments. Huge amounts of carbon dioxide are retained as carbonate ions, and calcium ions represent a major contribution to water hardness. Despite its relevance, little is known about the precipitation mechanism of calcium carbonate, and specified complex crystal structures challenge the classical view on nucleation considering the formation of metastable ion clusters. We demonstrate that dissolved calcium carbonate in fact contains stable prenucleation ion clusters forming even in undersaturated solution. The cluster formation can be characterized by means of equilibrium thermodynamics, applying a multiple-binding model, which allows for structural preformation. Stable clusters are the relevant species in calcium carbonate nucleation. Such mechanisms may also be important for the crystallization of other minerals.

  16. Fate of Multimeric Oligomers, Submicron, and Micron Size Aggregates of Monoclonal Antibodies Upon Subcutaneous Injection in Mice.

    Science.gov (United States)

    Kijanka, Grzegorz; Bee, Jared S; Bishop, Steven M; Que, Ivo; Löwik, Clemens; Jiskoot, Wim

    2016-05-01

    The aim of this study was to examine the fate of differently sized protein aggregates upon subcutaneous injection in mice. A murine and a human monoclonal immunoglobulin G 1 (IgG1) antibody were labeled with a fluorescent dye and subjected to stress conditions to create aggregates. Aggregates fractionated by centrifugation or gel permeation chromatography were administered subcutaneously into SKH1 mice. The biodistribution was measured by in vivo fluorescence imaging for up to 1 week post injection. At several time points, mice were sacrificed and selected organs and tissues were collected for ex vivo analysis. Part of injected aggregated IgGs persisted much longer at the injection site than unstressed controls. Aggregate fractions containing submicron (0.1-1 μm) or micron (1-100 μm) particles were retained to a similar extent. Highly fluorescent "hot-spots" were detected 24 h post injection in spleens of mice injected with submicron aggregates of murine IgG. Submicron aggregates of human IgG showed higher accumulation in draining lymph nodes 1 h post injection than unstressed controls or micron size aggregates. For both tested proteins, aggregated fractions seemed to be eliminated from circulation more rapidly than monomeric fractions. The biodistribution of monomers isolated from solutions subjected to stress conditions was similar to that of unstressed control. Copyright © 2016 American Pharmacists Association®. Published by Elsevier Inc. All rights reserved.

  17. Water

    Science.gov (United States)

    ... the tap as described). 3. In all situations, drink or cook only with water that comes out of the tap cold. Water that comes out of the tap warm or hot can contain much higher levels of lead. Boiling ...

  18. Heavy hitters via cluster-preserving clustering

    DEFF Research Database (Denmark)

    Larsen, Kasper Green; Nelson, Jelani; Nguyen, Huy L.

    2016-01-01

    , providing correctness whp. In fact, a simpler version of our algorithm for p = 1 in the strict turnstile model answers queries even faster than the "dyadic trick" by roughly a log n factor, dominating it in all regards. Our main innovation is an efficient reduction from the heavy hitters to a clustering...... problem in which each heavy hitter is encoded as some form of noisy spectral cluster in a much bigger graph, and the goal is to identify every cluster. Since every heavy hitter must be found, correctness requires that every cluster be found. We thus need a "cluster-preserving clustering" algorithm......, that partitions the graph into clusters with the promise of not destroying any original cluster. To do this we first apply standard spectral graph partitioning, and then we use some novel combinatorial techniques to modify the cuts obtained so as to make sure that the original clusters are sufficiently preserved...

  19. Spectral photosensitivity of an organic semiconductor in a submicron metal grating

    Energy Technology Data Exchange (ETDEWEB)

    Blinov, L. M., E-mail: lev39blinov@gmail.com; Lazarev, V. V.; Yudin, S. G.; Palto, S. P. [Russian Academy of Sciences, Shubnikov Institute of Crystallography (Russian Federation)

    2016-02-15

    The photoelectric effect in films of the copper phthalocyanine organic semiconductor (α-CuPc) has been experimentally studied for two fundamentally different geometries. A sample in the first, normal geometry is fabricated in the form of a sandwich with an α-CuPc film between a transparent SnO{sub 2} electrode on a substrate and an upper reflecting Al electrode. In the second case of the planar geometry, the semiconductor is deposited on the substrate with a system of submicron chromium interdigital electrodes. It has been found that the effective photoconductivity in the planar geometry is more than two orders of magnitude higher than that in the normal geometry. In addition to the classical model (without excitons), a simple exciton model has been proposed within which a relation has been obtained between the probability of the formation of electron–hole pairs and the characteristic recombination and dissociation times of excitons. An increase in the photoconductivity in the planar geometry has been explained within the exciton model by an increase in the rate of dissociation of excitons into electron–hole pairs owing to acceptor oxygen molecules, which diffuse more efficiently into the film in the case of the planar geometry where the upper electrode is absent.

  20. Modelling size and structure of nanoparticles formed from drying of submicron solution aerosols

    Science.gov (United States)

    Bandyopadhyay, Arpan A.; Pawar, Amol A.; Venkataraman, Chandra; Mehra, Anurag

    2015-01-01

    Drying of submicron solution aerosols, under controlled conditions, has been explored to prepare nanoparticles for drug delivery applications. A computational model of solution drop evaporation is developed to study the evolution of solute gradients inside the drop and predict the size and shell thickness of precipitating nanoparticles. The model considers evaporation as a two-stage process involving droplet shrinkage and shell growth. It was corroborated that droplet evaporation rate controls the solute distribution within a droplet and the resulting particle structure (solid or shell type). At higher gas temperatures, rapid build-up of solute near drop surface from high evaporation rates results in early attainment of critical supersaturation solubility and a steeper solute gradient, which favours formation of larger, shell-type particles. At lower gas temperatures, formation of smaller, solid nanoparticles is indicated. The computed size and shell thickness are in good agreement with experimentally prepared lipid nanoparticles. This study indicates that solid or shell structure of precipitated nanoparticles is strongly affected by evaporation rate, while initial solute concentration in the precursor solution and atomized droplet size affect shell thickness. For the gas temperatures considered, evaporative cooling leads to droplet temperature below the melting point of the lipid solute. Thus, we conclude that control over nanoparticle size and structure, of thermolabile precursor materials suitable for drug delivery, can be achieved by controlling evaporation rates, through selection of aerosol processing conditions.

  1. Low density lipoprotein peptide conjugated submicron emulsions for combating prostate cancer.

    Science.gov (United States)

    Sun, Pengchao; Zhang, Nan; Hua, Haiying; Liang, Qian; Zhang, Xuexiao; Sun, Qian; Zhao, Yongxing

    2017-02-01

    Submicron emulsions (SEs) is an advanced formulation that possesses good biocompatibility, high loading of hydrophobic drugs, and good stability through autoclave sterilization. To enhance tumor targeting and tumor cell uptake, SEs could be modified with positive charge and targeting moieties. In the present study, three formulations were prepared: Docetaxel-loaded SEs (DocSEs), cationic DocSEs (DocCSEs), and low density lipoprotein receptor (LDLR) targeted peptide-RLT (CEKLKEAFRLTRKRGLKLA) modified DocCSEs (RLT-DocCSEs). The optimized RLT-DocCSEs showed a particle size 182.2±10nm, a zeta potential 39.62±2.41mV, and a loading efficiency of Docetaxel (Doc) 98%. RLT-DocCSEs demonstrated sustained release in 96h and was stable for two months at 4°C. Compared to DocSEs and DocCSEs, RLT-DocCSEs caused significantly more PC-3 cell inhibition and cell apoptosis. RLT-DocCSEs also showed more cellular uptake and slower cellular elimination than that of DocSEs and DocCSEs. The present study indicated RLT-DocCSEs could be a potential formulation for injection of anti-cancer therapeutics with increased tumor targeting and anti-tumor efficacy. Copyright © 2016 Elsevier Masson SAS. All rights reserved.

  2. Cefquinome Controlled Size Submicron Particles Precipitation by SEDS Process Using Annular Gap Nozzle

    Directory of Open Access Journals (Sweden)

    Kefeng Xiao

    2017-01-01

    Full Text Available An annular gap nozzle was applied in solution enhanced dispersion by supercritical fluids (SEDS process to prepare cefquinome controlled size submicron particles so as to enhance their efficacy. Analysis results of orthogonal experiments indicated that the concentration of solution was the primary factor to affect particle sizes in SEDS process, and feeding speed of solution, precipitation pressure, and precipitation temperature ranked second to fourth. Meanwhile, the optimal operating conditions were that solution concentration was 100 mg/mL, feeding speed was 9 mL/min, precipitation pressure was 10 MPa, and precipitation temperature was 316 K. The confirmatory experiment showed that D50 of processed cefquinome particles in optimal operating conditions was 0.73 μm. Moreover, univariate effect analysis showed that the cefquinome particle size increased with the increase of concentration of the solution or precipitation pressure but decreased with the increase of solution feeding speed. When precipitation temperature increased, the cefquinome particle size showed highest point. Moreover, characterization of processed cefquinome particles was analyzed by SEM, FT-IR, and XRD. Analysis results indicated that the surface appearance of processed cefquinome particles was flakes. The chemical structure of processed cefquinome particles was not changed, and the crystallinity of processed cefquinome particles was a little lower than that of raw cefquinome particles.

  3. Large area sub-micron chemical imaging of magnesium in sea urchin teeth.

    Science.gov (United States)

    Masic, Admir; Weaver, James C

    2015-03-01

    The heterogeneous and site-specific incorporation of inorganic ions can profoundly influence the local mechanical properties of damage tolerant biological composites. Using the sea urchin tooth as a research model, we describe a multi-technique approach to spatially map the distribution of magnesium in this complex multiphase system. Through the combined use of 16-bit backscattered scanning electron microscopy, multi-channel energy dispersive spectroscopy elemental mapping, and diffraction-limited confocal Raman spectroscopy, we demonstrate a new set of high throughput, multi-spectral, high resolution methods for the large scale characterization of mineralized biological materials. In addition, instrument hardware and data collection protocols can be modified such that several of these measurements can be performed on irregularly shaped samples with complex surface geometries and without the need for extensive sample preparation. Using these approaches, in conjunction with whole animal micro-computed tomography studies, we have been able to spatially resolve micron and sub-micron structural features across macroscopic length scales on entire urchin tooth cross-sections and correlate these complex morphological features with local variability in elemental composition. Copyright © 2015 Elsevier Inc. All rights reserved.

  4. Synthesis of gelatin nano/submicron particles by binary nonsolvent aided coacervation (BNAC) method.

    Science.gov (United States)

    Patra, Shamayita; Basak, Piyali; Tibarewala, D N

    2016-02-01

    A newly developed modified coacervation method is utilized to synthesize gelatin nano/submicron particles (GN/SPs) as a drug carrier. Binary nonsolvent aided coacervation (BNAC) method is a modified single step coacervation method, which has yielded approximately a threefold lower particle size and higher average yield in terms of weight percentage of around 94% in comparison to the conventional phase separation methods. In this study 0.5% (w/v) gelatin aqueous solution with a binary nonsolvent system of acetone and ethanol was used. Nanoparticle synthesis was optimized with respect to nonsolvent system type and pH. pH7 has resulted a minimum particle size of 55.67 (±43.74) nm in anhydrous medium along with a swollen particle size of 776nm (±38.57) in aqueous medium with a zeta potential of (-16.3±3.51) mV in aqueous medium. Swelling ratio of 13.95 confirms the crosslinked hydrogel nature of the particles. Furthermore, drug loading efficiency of the gelatin particles prepared at 7pH was observed with nitrofurazone as the model drug. Results of drug release study indicate the potential use of GN/SPs as drug loading matrix for wound management such as burn wound management. Copyright © 2015 Elsevier B.V. All rights reserved.

  5. Sub-micron Hard X-ray Fluorescence Imaging of Synthetic Elements

    Science.gov (United States)

    Jensen, Mark P.; Aryal, Baikuntha P.; Gorman-Lewis, Drew; Paunesku, Tatjana; Lai, Barry; Vogt, Stefan; Woloschak, Gayle E.

    2013-01-01

    Synchrotron-based X-ray fluorescence microscopy (SXFM) using hard X-rays focused into sub-micron spots is a powerful technique for elemental quantification and mapping, as well as microspectroscopic measurement such as μ-XANES (X-ray absorption near edge structure). We have used SXFM to image and simultaneously quantify the transuranic element plutonium at the L3 or L2 edge as well as lighter biologically essential elements in individual rat pheochromocytoma (PC12) cells after exposure to the long-lived plutonium isotope 242Pu. Elemental maps reveal that plutonium localizes principally in the cytoplasm of the cells and avoids the cell nucleus, which is marked by the highest concentrations of phosphorus and zinc, under the conditions of our experiments. The minimum detection limit under typical acquisition conditions for an average 202 μm2 cell is 1.4 fg Pu/cell or 2.9 × 10−20 moles Pu/μm2, which is similar to the detection limit of K-edge SXFM of transition metals at 10 keV. Copper electron microscopy grids were used to avoid interference from gold X-ray emissions, but traces of strontium present in naturally occurring calcium can still interfere with plutonium detection using its Lα X-ray emission. PMID:22444530

  6. Mechanically Robust, Stretchable Solar Absorbers with Submicron-Thick Multilayer Sheets for Wearable and Energy Applications.

    Science.gov (United States)

    Lee, Hye Jin; Jung, Dae-Han; Kil, Tae-Hyeon; Kim, Sang Hyeon; Lee, Ki-Suk; Baek, Seung-Hyub; Choi, Won Jun; Baik, Jeong Min

    2017-05-31

    A facile method to fabricate a mechanically robust, stretchable solar absorber for stretchable heat generation and an enhanced thermoelectric generator (TEG) is demonstrated. This strategy is very simple: it uses a multilayer film made of titanium and magnesium fluoride optimized by a two-dimensional finite element frequency-domain simulation, followed by the application of mechanical stresses such as bending and stretching to the film. This process produces many microsized sheets with submicron thickness (∼500 nm), showing great adhesion to any substrates such as fabrics and polydimethylsiloxane. It exhibits a quite high light absorption of approximately 85% over a wavelength range of 0.2-4.0 μm. Under 1 sun illumination, the solar absorber on various stretchable substrates increased the substrate temperature to approximately 60 °C, irrespective of various mechanical stresses such as bending, stretching, rubbing, and even washing. The TEG with the absorber on the top surface also showed an enhanced output power of 60%, compared with that without the absorber. With an incident solar radiation flux of 38.3 kW/m 2 , the output power significantly increased to 24 mW/cm 2 because of the increase in the surface temperature to 141 °C.

  7. Chemical compositions, sources and evolution processes of the submicron aerosols in Nanjing, China during wintertime

    Science.gov (United States)

    Wu, Y.; He, Y.; Ge, X.; Wang, J.; Yu, H.; Chen, M.

    2016-12-01

    Elevated atmospheric particulate matter pollution is one of the most significant environmental issues in the Yangtze River Delta (YRD), China. Thus it is important to unravel the characteristics, sources and evolution processes of the ambient aerosols in order to improve the air quality. In this study, we report the real-time monitoring results on submicron aerosol particles (PM1) in suburban Nanjing during wintertime of 2015, using an Aerodyne soot particle aerosol mass spectrometer (SP-AMS). This instrument allows the fast measurement of refractory black carbon simultaneously with other aerosol components. Results show that organics was on average the most abundant species of PM1 (25.9%), but other inorganic species, such as nitrate (23.7%) and sulfate (23.3%) also comprised large mass fractions. As the sampling site is heavily influenced by various sources including industrial, traffic and other anthropogenic emissions, etc., six organic aerosol (OA) factors were identified from Positive matrix factorization (PMF) analysis of the SP-AMS OA mass spectra. These factors include three primary OA factors - a hydrocarbon-like OA, an industry-related OA (IOA) and a cooking OA (COA), and three secondary OA factors, i.e., a local OOA (LSOA), a semi-volatile OOA (SV-OOA) and a low-volatility OOA (LV-OOA). Overall, the primary organic aerosol (POA) (HOA, IOA and COA) dominated the total OA mass. Behaviors and evolution processes of these OA factors will be discussed in combining with the other supporting data.

  8. A new circuit technique for reduced leakage current in Deep Submicron CMOS technologies

    Directory of Open Access Journals (Sweden)

    A. Schmitz

    2005-01-01

    Full Text Available Modern CMOS processes in the Deep Submicron regime are restricted to supply voltages below 2 volts and further to account for the transistors' field strength limitations and to reduce the power per logic gate. To maintain the high switching performance, the threshold voltage must be scaled according with the supply voltage. However, this leads to an increased subthreshold current of the transistors in standby mode (VGS=0. Another source of leakage is gate current, which becomes significant for gate oxides of 3nm and below. We propose a Self-Biasing Virtual Rails (SBVR - CMOS technique which acts like an adaptive local supply voltage in case of standby mode. Most important sources of leakage currents are reduced by this technique. Moreover, SBVR-CMOS is capable of conserving stored information in sleep mode, which is vital for memory circuits. Memories are exposed to radiation causing soft errors. This well-known problem becomes even worse in standby mode of typical SRAMs, that have low driving performance to withstand alpha particle hits. In this paper, a 16-transistor SRAM cell is proposed, which combines the advantage of extremely low leakage currents with a very high soft error stability.

  9. Scalable Sub-micron Patterning of Organic Materials Toward High Density Soft Electronics.

    Science.gov (United States)

    Kim, Jaekyun; Kim, Myung-Gil; Kim, Jaehyun; Jo, Sangho; Kang, Jingu; Jo, Jeong-Wan; Lee, Woobin; Hwang, Chahwan; Moon, Juhyuk; Yang, Lin; Kim, Yun-Hi; Noh, Yong-Young; Jaung, Jae Yun; Kim, Yong-Hoon; Park, Sung Kyu

    2015-09-28

    The success of silicon based high density integrated circuits ignited explosive expansion of microelectronics. Although the inorganic semiconductors have shown superior carrier mobilities for conventional high speed switching devices, the emergence of unconventional applications, such as flexible electronics, highly sensitive photosensors, large area sensor array, and tailored optoelectronics, brought intensive research on next generation electronic materials. The rationally designed multifunctional soft electronic materials, organic and carbon-based semiconductors, are demonstrated with low-cost solution process, exceptional mechanical stability, and on-demand optoelectronic properties. Unfortunately, the industrial implementation of the soft electronic materials has been hindered due to lack of scalable fine-patterning methods. In this report, we demonstrated facile general route for high throughput sub-micron patterning of soft materials, using spatially selective deep-ultraviolet irradiation. For organic and carbon-based materials, the highly energetic photons (e.g. deep-ultraviolet rays) enable direct photo-conversion from conducting/semiconducting to insulating state through molecular dissociation and disordering with spatial resolution down to a sub-μm-scale. The successful demonstration of organic semiconductor circuitry promise our result proliferate industrial adoption of soft materials for next generation electronics.

  10. Size effects in piezoelectric cantilevers at submicron thickness levels due to flexoelectricity

    Science.gov (United States)

    Moura, Adriane G.; Erturk, Alper

    2017-04-01

    In elastic dielectrics, piezoelectricity is the response of polarization to applied mechanical strain, and vice versa. Piezoelectric coupling is controlled by a third-rank tensor and is allowed only in materials that are non-centrosymmetric. Flexoelectricity, however, is the generation of electric polarization by the application of a non-uniform mechanical strain field, i.e. a strain gradient, and is expected to be pronounced at submicron thickness levels, especially at the nano-scale. Flexoelectricity is controlled by a fourth-rank tensor and is therefore allowed in materials of any symmetry. As a gradient effect, flexoelectricity is size dependent, while piezoelectric coupling has no size dependence. Any ordinary piezoelectric cantilever model developed for devices above micron-level thickness has to be modified for nano-scale piezoelectric devices since the effect of flexoelectric coupling will change the electroelastic dynamics at such small scales. In this work, we establish and explore a complete analytical framework by accounting for both the piezoelectric and flexoelectric effects. The focus is placed on the development of governing electroelastodynamic piezoelectric-flexoelectric equations for the problems of energy harvesting, sensing, and actuation. The coupled governing equations are analyzed to obtain the frequency response. The coupling coefficient for the bimorph configuration is identified and its size dependence is explored.

  11. Immunogenicity Studies of Bivalent Inactivated Virions of EV71/CVA16 Formulated with Submicron Emulsion Systems

    Directory of Open Access Journals (Sweden)

    Chih-Wei Lin

    2014-01-01

    Full Text Available We assessed two strategies for preparing candidate vaccines against hand, foot, and mouth disease (HFMD caused mainly by infections of enterovirus (EV 71 and coxsackievirus (CV A16. We firstly design and optimize the potency of adjuvant combinations of emulsion-based delivery systems, using EV71 candidate vaccine as a model. We then perform immunogenicity studies in mice of EV71/CVA16 antigen combinations formulated with PELC/CpG. A single dose of inactivated EV71 virion (0.2 μg emulsified in submicron particles was found (i to induce potent antigen-specific neutralizing antibody responses and (ii consistently to elicit broad antibody responses against EV71 neutralization epitopes. A single dose immunogenicity study of bivalent activated EV71/CVA16 virion formulated with either Alum or PELC/CpG adjuvant showed that CVA16 antigen failed to elicit CVA16 neutralizing antibody responses and did not affect EV71-specific neutralizing antibody responses. A boosting dose of emulsified EV71/CVA16 bivalent vaccine candidate was found to be necessary to achieve high seroconversion of CVA16-specific neutralizing antibody responses. The current results are important for the design and development of prophylactic vaccines against HFMD and other emerging infectious diseases.

  12. Quantitative cellular uptake of double fluorescent core-shelled model submicronic particles

    Energy Technology Data Exchange (ETDEWEB)

    Leclerc, Lara, E-mail: leclerc@emse.fr [Ecole Nationale Superieure des Mines, CIS-EMSE, LINA (France); Boudard, Delphine [LINA (France); Pourchez, Jeremie; Forest, Valerie [Ecole Nationale Superieure des Mines, CIS-EMSE, LINA (France); Marmuse, Laurence; Louis, Cedric [NANO-H S.A.S (France); Bin, Valerie [LINA (France); Palle, Sabine [Universite Jean Monnet, Centre de Microscopie Confocale Multiphotonique (France); Grosseau, Philippe; Bernache-Assollant, Didier [Ecole Nationale Superieure des Mines, CIS-EMSE, LINA (France); Cottier, Michele [LINA (France)

    2012-11-15

    The relationship between particles' physicochemical parameters, their uptake by cells and their degree of biological toxicity represent a crucial issue, especially for the development of new technologies such as fabrication of micro- and nanoparticles in the promising field of drug delivery systems. This work was aimed at developing a proof-of-concept for a novel model of double fluorescence submicronic particles that could be spotted inside phagolysosomes. Fluorescein isothiocyanate (FITC) particles were synthesized and then conjugated with a fluorescent pHrodo Trade-Mark-Sign probe, red fluorescence of which increases in acidic conditions such as within lysosomes. After validation in acellular conditions by spectral analysis with confocal microscopy and dynamic light scattering, quantification of phagocytosis was conducted on a macrophage cell line in vitro. The biological impact of pHrodo functionalization (cytotoxicity, inflammatory response, and oxidative stress) was also investigated. Results validate the proof-of-concept of double fluorescent particles (FITC + pHrodo), allowing detection of entirely engulfed pHrodo particles (green and red labeling). Moreover incorporation of pHrodo had no major effects on cytotoxicity compared to particles without pHrodo, making them a powerful tool for micro- and nanotechnologies.

  13. Fabrication of micron and submicron gratings by using plasma treatment on the curved polydimethylsiloxane surfaces

    Science.gov (United States)

    Yang, Jiangtao; Tang, Jun; Guo, Hao; Liu, Wenyao; Shen, Chong; Liu, Jun; Qin, Li

    2017-10-01

    Here, a simple and low-cost fabrication strategy to efficiently construct well-ordered micron and submicron gratings on polymeric substrates by oxygen plasma treatment is reported. The Polydimethylsiloxane (PDMS) substrate is prepared on the polyethylene (PET) by spin-coating method, then the curved PDMS-PET substrates are processed in oxygen plasma. After appropriate surface treatment time in plasma the curved substrates are flattened, and well-ordered wrinkling shape gratings are obtained, due to the mechanical buckling instability. It is also demonstrated that changing the curvature radius of PDMS-PET substrates and the time of plasma treatment, the period of the wrinkling patterns and the amplitude of grating also change accordingly. It is found the period of the wrinkling patterns increased with the radius of curvature; while the amplitude decreased with that. It also shows good optical performance in transmittance diffraction testing experiments. Thus the well-ordered grating approach may further develop portable and economical applications and offer a valuable method to fabricate other optical micro strain gauges devices.

  14. 2D light scattering static cytometry for label-free single cell analysis with submicron resolution.

    Science.gov (United States)

    Xie, Linyan; Yang, Yan; Sun, Xuming; Qiao, Xu; Liu, Qiao; Song, Kun; Kong, Beihua; Su, Xuantao

    2015-11-01

    Conventional optical cytometric techniques usually measure fluorescence or scattering signals at fixed angles from flowing cells in a liquid stream. Here we develop a novel cytometer that employs a scanning optical fiber to illuminate single static cells on a glass slide, which requires neither microfluidic fabrication nor flow control. This static cytometric technique measures two dimensional (2D) light scattering patterns via a small numerical aperture (0.25) microscope objective for label-free single cell analysis. Good agreement is obtained between the yeast cell experimental and Mie theory simulated patterns. It is demonstrated that the static cytometer with a microscope objective of a low resolution around 1.30 μm has the potential to perform high resolution analysis on yeast cells with distributed sizes. The capability of the static cytometer for size determination with submicron resolution is validated via measurements on standard microspheres with mean diameters of 3.87 and 4.19 μm. Our 2D light scattering static cytometric technique may provide an easy-to-use, label-free, and flow-free method for single cell diagnostics. © 2015 International Society for Advancement of Cytometry.

  15. Ultrathin oxides for the SCM analysis of sub-micron doping profiles

    Energy Technology Data Exchange (ETDEWEB)

    Ciampolini, Lorenzo; Bertin, F.; Hartmann, J.M.; Rochat, N.; Holliger, Ph.; Laugier, F.; Chabli, A

    2003-09-15

    Attenuated total reflection (ATR) spectroscopy and spectroscopic ellipsometry (SE) have been used to characterize oxides used for the scanning capacitance microscopy (SCM) technique. SCM has been used to study boron and phosphorous doped Si test structures epitaxially grown on (100) Si substrates. SCM samples have one-dimensional (1D) doping profiles with sub-micron features, with staircase-like steps in the unipolar sample and a smoother profile in the bipolar sample, as obtained by secondary ion mass spectrometry (SIMS) profiling. Cross-sectional SCM results obtained on samples oxidized by the standard low-temperature UV-ozone method are presented, discussed and compared to results obtained on cleaved samples oxidized by a simple exposure to air. The results show that the native oxide covering a (110) cleaved section may yield SCM images of sufficient quality, with no contrast reversal on a wide range of doping levels, as well as observed on sections prepared with the UV-ozone technique. However, the long-term stability of the SCM signal on native oxides is poor, and UV-ozone oxidation can be used to recover a valid SCM signal. Realistic ultrathin oxide thickness data obtained by SE on (110) substrates are presented together with ATR results, which confirm the superior quality of UV-ozone oxides with respect to other kinds of oxides.

  16. High energy density supercapacitors from lignin derived submicron activated carbon fibers in aqueous electrolytes

    Science.gov (United States)

    Hu, Sixiao; Zhang, Sanliang; Pan, Ning; Hsieh, You-Lo

    2014-12-01

    Highly porous submicron activated carbon fibers (ACFs) were robustly generated from low sulfonated alkali lignin and fabricated into supercapacitors for capacitive energy storage. The hydrophilic and high specific surface ACFs exhibited large-size nanographites and good electrical conductivity to demonstrate outstanding electrochemical performance. ACFs from KOH activation, in particular, showed very high 344 F g-1 specific capacitance at low 1.8 mg cm-2 mass loading and 10 mV s-1 scan rate in aqueous electrolytes. Even at relatively high scan rate of 50 mV s-1 and mass loading of 10 mg cm-2, a decent specific capacitance of 196 F g-1 and a remarkable areal capacitance of 0.55 F cm-2 was obtained, leading to high energy density of 8.1 Wh kg-1 based on averaged electrodes mass. Furthermore, over 96% capacitance retention rates were achieved after 5000 charge/discharge cycles. Such excellent performance demonstrated great potential of lignin derived carbons for electrical energy storage.

  17. Assessment of intrinsic small signal parameters of submicron SiC MESFETs

    Science.gov (United States)

    Riaz, Mohammad; Ahmed, Muhammad Mansoor; Rafique, Umair; Ahmed, Umer Farooq

    2018-01-01

    In this paper, a technique has been developed to estimate intrinsic small signal parameters of submicron SiC MESFETs, designed for high power microwave applications. In the developed technique, small signal parameters are extracted by involving drain-to-source current, Ids instead of Schottky barrier depletion layer expression. It has been demonstrated that in SiC MESFETs, the depletion layer gets modified due to intense transverse electric field and/or self-heating effects, which are conventionally not taken into account. Thus, assessment of AC small signal parameters by employing depletion layer expression loses its accuracy for devices meant for high power applications. A set of expressions for AC small signal elements has been developed using Ids and its dependence on device biasing has been discussed. The validity of the proposed technique has been demonstrated using experimental data. Dr. Ahmed research interests are in Microelectronics, Microwave and RF Engineering and he has supervised numerous MS and PhD research projects. He authored over 100 research papers in the field of microelectronics. Dr. Ahmed is a fellow of the Institution of Engineering and Technology (IET), UK.; a Chartered Engineer (CEng) from the UK Engineering Council and holds the title of European Engineer (Eur Ing) from the European Federation of National Engineering Association (FEANI), Brussels. He is a life member of PEC (Pak); EDS & MTTS (USA).

  18. Fabrication Techniques for Self-Aligned GaAs-BASED HBTs and Submicron Gate Length FETs

    Science.gov (United States)

    Ren, F.

    Process technologies for self-aligned AlGaAs/GaAs and InGaP/GaAs heterojunction bipolar transistors (HBTs) as well as gate definition and dry etching fabrication schemes for submicron gate length AlGaAs/GaAs-based field effect transistors (FETs) are presented. Multiple energy F+ and H+ ions were used to isolate the active devices for HBTs. The resistance of test wafers at 200° C showed no change over periods of more than 50 days. Highly selective dry and wet etch techniques for InGaP/GaAs and AlGaAs/GaAs material systems were used to uniformly expose heterojunctions. Reliability of the alloyed ohmic contact and feasibility of the nonalloyed ohmic contact metallizations for both p and n type GaAs layers will be discussed. The reproducible gate recess etching is one of the critical steps for AlGaAs/GaAs-based FETs. The etching selectivity, damage, pre- and post-clean procedures were studied in terms of device performance. A simple low temperature SiNx deposition and an etch-back process with optical stepper were used to demonstrate 0.1 µm Y-shape gate feature.

  19. Minimizing biases associated with tracking analysis of submicron particles in heterogeneous biological fluids.

    Science.gov (United States)

    Wang, Ying-Ying; Nunn, Kenetta L; Harit, Dimple; McKinley, Scott A; Lai, Samuel K

    2015-12-28

    Tracking the dynamic motion of individual nanoparticles or viruses offers quantitative insights into their real-time behavior and fate in different biological environments. Indeed, particle tracking is a powerful tool that has facilitated the development of drug carriers with enhanced penetration of mucus, brain tissues and other extracellular matrices. Nevertheless, heterogeneity is a hallmark of nanoparticle diffusion in such complex environments: identical particles can exhibit strongly hindered or unobstructed diffusion within microns of each other. The common practice in 2D particle tracking, namely analyzing all trackable particle traces with equal weighting, naturally biases towards rapidly diffusing sub-populations at shorter time scales. This in turn results in misrepresentation of particle behavior and a systematic underestimate of the time necessary for a population of nanoparticles to diffuse specific distances. We show here via both computational simulation and experimental data that this bias can be rigorously corrected by weighing the contribution by each particle trace on a 'frame-by-frame' basis. We believe this methodology presents an important step towards objective and accurate assessment of the heterogeneous transport behavior of submicron drug carriers and pathogens in biological environments. Copyright © 2015 Elsevier B.V. All rights reserved.

  20. Analysis of local deformation effects in resistive strain sensing of a submicron-thickness AFM cantilever

    Science.gov (United States)

    Adams, Jonathan D.; Schwalb, Christian H.; Winhold, Marcel; Šńukić, Maja; Huth, Michael; Fantner, Georg E.

    2013-05-01

    Incorporating resistive strain-sensing elements into MEMS devices is a long-standing approach for electronic detection of the device deformation. As the need for more sensitivity trends the device dimensions downwards, the size of the strain-sensor may become comparable to the device size, which can have significant impact on the mechanical behaviour of the device. To study this effect, we modelled a submicron-thickness silicon nitride AFM cantilever with strain-sensing element. Using finite element analysis, we calculated the strain in the sensor elements for a deflected cantilever. The sensor element contributes to a local stiffening effect in the device structure which lowers the strain in the sensor. By varying the sensor geometry, we investigated the degree to which this effect impacts the strain. Minimizing the sensor size increases the strain, but the reduction in sensor cross-sectional area increases the resistance and expected sensor noise. The optimal sensor geometry must therefore account for this effect. We used our analysis to optimize geometric variations of nanogranular tunnelling resistor (NTR) strain sensors arranged in a Wheatstone bridge on a silicon nitride AFM cantilever. We varied the dimensions of each sensor element to maintain a constant cross-sectional area but maximize the strain in the sensor element. Through this approach, we expect a 45% increase in strain in the sensor and corresponding 20% increase in the Wheatstone bridge signal. Our results provide an important consideration in the design geometry of resistive strainsensing elements in MEMS devices.

  1. Cluster headache

    Directory of Open Access Journals (Sweden)

    Ducros Anne

    2008-07-01

    Full Text Available Abstract Cluster headache (CH is a primary headache disease characterized by recurrent short-lasting attacks (15 to 180 minutes of excruciating unilateral periorbital pain accompanied by ipsilateral autonomic signs (lacrimation, nasal congestion, ptosis, miosis, lid edema, redness of the eye. It affects young adults, predominantly males. Prevalence is estimated at 0.5–1.0/1,000. CH has a circannual and circadian periodicity, attacks being clustered (hence the name in bouts that can occur during specific months of the year. Alcohol is the only dietary trigger of CH, strong odors (mainly solvents and cigarette smoke and napping may also trigger CH attacks. During bouts, attacks may happen at precise hours, especially during the night. During the attacks, patients tend to be restless. CH may be episodic or chronic, depending on the presence of remission periods. CH is associated with trigeminovascular activation and neuroendocrine and vegetative disturbances, however, the precise cautive mechanisms remain unknown. Involvement of the hypothalamus (a structure regulating endocrine function and sleep-wake rhythms has been confirmed, explaining, at least in part, the cyclic aspects of CH. The disease is familial in about 10% of cases. Genetic factors play a role in CH susceptibility, and a causative role has been suggested for the hypocretin receptor gene. Diagnosis is clinical. Differential diagnoses include other primary headache diseases such as migraine, paroxysmal hemicrania and SUNCT syndrome. At present, there is no curative treatment. There are efficient treatments to shorten the painful attacks (acute treatments and to reduce the number of daily attacks (prophylactic treatments. Acute treatment is based on subcutaneous administration of sumatriptan and high-flow oxygen. Verapamil, lithium, methysergide, prednisone, greater occipital nerve blocks and topiramate may be used for prophylaxis. In refractory cases, deep-brain stimulation of the

  2. Stepwise microhydration of aromatic amide cations: water solvation networks revealed by the infrared spectra of acetanilide(+)-(H2O)n clusters (n ≤ 3).

    Science.gov (United States)

    Klyne, Johanna; Schmies, Matthias; Miyazaki, Mitsuhiko; Fujii, Masaaki; Dopfer, Otto

    2017-09-15

    The structure and activity of peptides and proteins strongly rely on their charge state and the interaction with their hydration environment. Here, infrared photodissociation (IRPD) spectra of size-selected microhydrated clusters of cationic acetanilide (AA(+), N-phenylacetamide), AA(+)-(H2O)n with n ≤ 3, are analysed by dispersion-corrected density functional theory calculations at the ωB97X-D/aug-cc-pVTZ level to determine the stepwise microhydration process of this aromatic peptide model. The IRPD spectra are recorded in the informative X-H stretch (νOH, νNH, νCH, amide A, 2800-3800 cm(-1)) and fingerprint (amide I-II, 1000-1900 cm(-1)) ranges to probe the preferred hydration motifs and the cluster growth. In the most stable AA(+)-(H2O)n structures, the H2O ligands solvate the acidic NH proton of the amide by forming a hydrogen-bonded solvent network, which strongly benefits from cooperative effects arising from the excess positive charge. Comparison with neutral AA-H2O reveals the strong impact of ionization on the acidity of the NH proton and the topology of the interaction potential. Comparison with related hydrated formanilide clusters demonstrates the influence of methylation of the amide group (H → CH3) on the shape of the intermolecular potential and the structure of the hydration shell.

  3. Post-processing optimization of electrospun submicron poly(3-hydroxybutyrate) fibers to obtain continuous films of interest in food packaging applications.

    Science.gov (United States)

    Cherpinski, Adriane; Torres-Giner, Sergio; Cabedo, Luis; Lagaron, Jose M

    2017-10-01

    Polyhydroxyalkanoates (PHAs) are one of the most researched family of biodegradable polymers based on renewable materials due to their thermoplastic nature and moisture resistance. The present study was targeted to investigate the preparation and characterization of poly(3-hydroxybutyrate) (PHB) films obtained through the electrospinning technique. To convert them into continuous films and then to increase their application interest in packaging, the electrospun fiber mats were subsequently post-processed by different physical treatments. Thus, the effect of annealing time and cooling method on morphology, molecular order, thermal, optical, mechanical, and barrier properties of the electrospun submicron PHB fibers was studied. Annealing at 160°C, well below the homopolyester melting point, was found to be the minimum temperature at which homogeneous transparent films were produced. The film samples that were cooled slowly after annealing showed the lowest permeability to oxygen, water vapor, and limonene. The optimally post-processed electrospun PHB fibers exhibited similar rigidity to conventional compression-molded PHA films, but with enhanced elongation at break and toughness. Films made by this electrospinning technique have many potential applications, such as in the design of barrier layers, adhesive interlayers, and coatings for fiber- and plastic-based food packaging materials.

  4. Neurotoxicity of low-dose repeatedly intranasal instillation of nano- and submicron-sized ferric oxide particles in mice

    Energy Technology Data Exchange (ETDEWEB)

    Wang Bing; Feng Weiyue, E-mail: fengwy@mail.ihep.ac.cn; Zhu Motao; Wang Yun; Wang Meng [Chinese Academy of Sciences, Laboratory for Bio-Environmental Effects of Nanomaterials and Nanosafety and Key Laboratory of Nuclear Analytical Techniques, Institute of High Energy Physics (China); Gu Yiqun [Maternity Hospital of Haidian District (China); Ouyang Hong; Wang Huajian; Li Ming; Zhao Yuliang, E-mail: zhaoyuliang@mail.ihep.ac.cn; Chai Zhifang [Chinese Academy of Sciences, Laboratory for Bio-Environmental Effects of Nanomaterials and Nanosafety and Key Laboratory of Nuclear Analytical Techniques, Institute of High Energy Physics (China); Wang Haifang [Peking University, College of Chemistry and Molecular Engineering (China)

    2009-01-15

    Olfactory tract has been demonstrated to be an important portal for inhaled solid nanoparticle transportation into the central nervous system (CNS). We have previously demonstrated that intranasally instilled Fe{sub 2}O{sub 3} nanoparticles could transport into the CNS via olfactory pathway. In this study, we investigated the neurotoxicity and size effect of repeatedly low-dose (130 {mu}g) intranasal exposure of nano- and submicron-sized Fe{sub 2}O{sub 3} particles (21 nm and 280 nm) to mice. The biomarkers of oxidative stress, activity of nitric oxide synthases and release of monoamine neurotransmitter in the brain were studied. Our results showed that significant oxidative stress was induced by the two sizes of Fe{sub 2}O{sub 3} particles. The activities of GSH-Px, Cu,Zn-SOD, and cNOS significantly elevated and the total GSH and GSH/GSSG ratio significantly decreased in the olfactory bulb and hippocampus after the nano- and submicron-sized Fe{sub 2}O{sub 3} particle treatment (p < 0.05). The nano-sized Fe{sub 2}O{sub 3} generally induced greater alteration and more significant dose-effect response than the submicron-sized particle did. Some slight perturbation of monoamine neurotransmitters were found in the hippocampus after exposure to the two sizes of Fe{sub 2}O{sub 3} particle. The TEM image showed that some ultrastructural alterations in nerve cells, including neurodendron degeneration, membranous structure disruption and lysosome increase in the olfactory bulb, slight dilation in the rough endoplasmic reticulum and lysosome increase in the hippocampus were induced by the nano-sized Fe{sub 2}O{sub 3} treatment. In contrast, in the submicron-sized Fe{sub 2}O{sub 3} treated mice, slightly swollen mitochondria and some vacuoles were observed in the olfactory bulb and hippocampus, respectively. These results indicate that intranasal exposure of Fe{sub 2}O{sub 3} nanoparticles could induce more severe oxidative stress and nerve cell damage in the brain than the

  5. In situ visualisation and characterisation of the capacity of highly reactive minerals to preserve soil organic matter (SOM) in colloids at submicron scale.

    Science.gov (United States)

    Xiao, Jian; Wen, Yongli; Li, Huan; Hao, Jialong; Shen, Qirong; Ran, Wei; Mei, Xinlan; He, Xinhua; Yu, Guanghui

    2015-11-01

    Mineral-organo associations (MOAs) are a mixture of identifiable biopolymers associated with highly reactive minerals and microorganisms. However, the in situ characterization and correlation between soil organic matter (SOM) and highly reactive Al and Fe minerals are still unclear for the lack of technologies, particularly in the long-term agricultural soil colloids at submicron scale. We combined several novel techniques, including nano-scale secondary ion mass spectrometry (NanoSIMS), X-ray absorption near edge structure (XANES) and confocal laser scanning microscopy (CLSM) to characterise the capacity of highly reactive Al and Fe minerals to preserve SOM in Ferralic Cambisol in south China. Our results demonstrated that: (1) highly reactive minerals were strongly related to SOM preservation, while SOM had a more significant line correlation with the highly reactive Al minerals than the highly reactive Fe minerals, according to the regions of interest correlation analyses using NanoSIMS; (2) allophane and ferrihydrite were the potential mineral species to determine the SOM preservation capability, which was evaluated by the X-ray photoelectron spectroscopy (XPS) and Fe K-edge XANES spectroscopy techniques; and (3) soil organic biopolymers with dominant compounds, such as proteins, polysaccharides and lipids, were distributed at the rough and clustered surface of MOAs with high chemical and spatial heterogeneity according to the CLSM observation. Our results also promoted the understanding of the roles played by the highly reactive Al and Fe minerals in the spatial distribution of soil organic biopolymers and SOM sequestration. Copyright © 2015 Elsevier Ltd. All rights reserved.

  6. Mid-infrared signatures of hydroxyl containing water clusters: Infrared laser Stark spectroscopy of OH–H{sub 2}O and OH(D{sub 2}O){sub n} (n = 1-3)

    Energy Technology Data Exchange (ETDEWEB)

    Hernandez, Federico J. [Department of Chemistry, University of Georgia, Athens, Georgia 30602 (United States); INFIQC, Dpto. de Fisicoquímica, Facultad de Ciencias Químicas, Centro Láser de Ciencias Moleculares, Universidad Nacional de Córdoba, Ciudad Universitaria, Pabellón, X5000HUA Córdoba (Argentina); Brice, Joseph T.; Leavitt, Christopher M.; Liang, Tao; Douberly, Gary E., E-mail: douberly@uga.edu [Department of Chemistry, University of Georgia, Athens, Georgia 30602 (United States); Raston, Paul L. [Department of Chemistry and Biochemistry, James Madison University, Harrisonburg, Virginia 22807 (United States); Pino, Gustavo A. [INFIQC, Dpto. de Fisicoquímica, Facultad de Ciencias Químicas, Centro Láser de Ciencias Moleculares, Universidad Nacional de Córdoba, Ciudad Universitaria, Pabellón, X5000HUA Córdoba (Argentina)

    2015-10-28

    Small water clusters containing a single hydroxyl radical are synthesized in liquid helium droplets. The OH–H{sub 2}O and OH(D{sub 2}O){sub n} clusters (n = 1-3) are probed with infrared laser spectroscopy in the vicinity of the hydroxyl radical OH stretch vibration. Experimental band origins are qualitatively consistent with ab initio calculations of the global minimum structures; however, frequency shifts from isolated OH are significantly over-predicted by both B3LYP and MP2 methods. An effective Hamiltonian that accounts for partial quenching of electronic angular momentum is used to analyze Stark spectra of the OH–H{sub 2}O and OH–D{sub 2}O binary complexes, revealing a 3.70(5) D permanent electric dipole moment. Computations of the dipole moment are in good agreement with experiment when large-amplitude vibrational averaging is taken into account. Polarization spectroscopy is employed to characterize two vibrational bands assigned to OH(D{sub 2}O){sub 2}, revealing two nearly isoenergetic cyclic isomers that differ in the orientation of the non-hydrogen-bonded deuterium atoms relative to the plane of the three oxygen atoms. The dipole moments for these clusters are determined to be approximately 2.5 and 1.8 D for “up-up” and “up-down” structures, respectively. Hydroxyl stretching bands of larger clusters containing three or more D{sub 2}O molecules are observed shifted approximately 300 cm{sup −1} to the red of the isolated OH radical. Pressure dependence studies and ab initio calculations imply the presence of multiple cyclic isomers of OH(D{sub 2}O){sub 3}.

  7. Partitional clustering algorithms

    CERN Document Server

    2015-01-01

    This book summarizes the state-of-the-art in partitional clustering. Clustering, the unsupervised classification of patterns into groups, is one of the most important tasks in exploratory data analysis. Primary goals of clustering include gaining insight into, classifying, and compressing data. Clustering has a long and rich history that spans a variety of scientific disciplines including anthropology, biology, medicine, psychology, statistics, mathematics, engineering, and computer science. As a result, numerous clustering algorithms have been proposed since the early 1950s. Among these algorithms, partitional (nonhierarchical) ones have found many applications, especially in engineering and computer science. This book provides coverage of consensus clustering, constrained clustering, large scale and/or high dimensional clustering, cluster validity, cluster visualization, and applications of clustering. Examines clustering as it applies to large and/or high-dimensional data sets commonly encountered in reali...

  8. Protocol for a cluster randomised stepped wedge trial assessing the impact of a community-level hygiene intervention and a water intervention using riverbank filtration technology on diarrhoeal prevalence in India.

    Science.gov (United States)

    McGuinness, Sarah L; O'Toole, Joanne E; Boving, Thomas B; Forbes, Andrew B; Sinclair, Martha; Gautam, Sumit K; Leder, Karin

    2017-03-17

    Diarrhoea is a leading cause of death globally, mostly occurring as a result of insufficient or unsafe water supplies, inadequate sanitation and poor hygiene. Our study aims to investigate the impact of a community-level hygiene education program and a water quality intervention using riverbank filtration (RBF) technology on diarrhoeal prevalence. We have designed a stepped wedge cluster randomised trial to estimate the health impacts of our intervention in 4 rural villages in Karnataka, India. At baseline, surveys will be conducted in all villages, and householders will receive hygiene education. New pipelines, water storage tanks and taps will then be installed at accessible locations in each village and untreated piped river water will be supplied. A subsequent survey will evaluate the impact of hygiene education combined with improved access to greater water volumes for hygiene and drinking purposes (improved water quantity). Villages will then be randomly ordered and RBF-treated water (improved water quality) will be sequentially introduced into the 4 villages in a stepwise manner, with administration of surveys at each time point. The primary outcome is a 7-day period prevalence of self-reported diarrhoea. Secondary outcomes include self-reported respiratory and skin infections, and reported changes in hygiene practices, household water usage and water supply preference. River, tank and tap water from each village, and stored water from a subset of households, will be sampled to assess microbial and chemical quality. Ethics approval was obtained from the Monash University Human Research Ethics Committee in Australia and The Energy and Resources Institute Institutional Ethics Committee in India. The results of the trial will be presented at conferences, published in peer-reviewed journals and disseminated to relevant stakeholders. This study is funded by an Australian National Health and Medical Research Council (NHMRC) project grant. ACTRN12616001286437; pre

  9. Mixture model modal clustering

    OpenAIRE

    Chacón, José E.

    2016-01-01

    The two most extended density-based approaches to clustering are surely mixture model clustering and modal clustering. In the mixture model approach, the density is represented as a mixture and clusters are associated to the different mixture components. In modal clustering, clusters are understood as regions of high density separated from each other by zones of lower density, so that they are closely related to certain regions around the density modes. If the true density is indeed in the as...

  10. Unsupervised ensemble minority clustering

    OpenAIRE

    Gonzàlez Pellicer, Edgar; Turmo Borras, Jorge

    2012-01-01

    Cluster analysis lies at the core of most unsupervised learning tasks. However, the majority of clustering algorithms depend on the all-in assumption, in which all objects belong to some cluster, and perform poorly on minority clustering tasks, in which a small fraction of signal data stands against a majority of noise. The approaches proposed so far for minority clustering are supervised: they require the number and distribution of the foreground and background clusters. In supervised learni...

  11. Low fractal dimension cluster-dilute soot aggregates from a premixed flame.

    Science.gov (United States)

    Chakrabarty, Rajan K; Moosmüller, Hans; Arnott, W Patrick; Garro, Mark A; Tian, Guoxun; Slowik, Jay G; Cross, Eben S; Han, Jeong-Ho; Davidovits, Paul; Onasch, Timothy B; Worsnop, Douglas R

    2009-06-12

    Using a novel morphology segregation technique, we observed minority populations ( approximately 3%) of submicron-sized, cluster-dilute fractal-like aggregates, formed in the soot-formation window (fuel-to-air equivalence ratio of 2.0-3.5) of a premixed flame, to have mass fractal dimensions between 1.2 and 1.51. Our observations disagree with previous observations of a universal mass fractal dimension of approximately 1.8 for fractal-like aerosol aggregates formed in the dilute-limit via three-dimensional diffusion-limited cluster aggregation processes. A hypothesis is presented to explain this observation. Subject to verification of this hypothesis, it may be possible to control the fractal dimension and associated properties of aggregates in the cluster-dilute limit through application of a static electric field during the aggregation process.

  12. Submicron and nano formulations of titanium dioxide and zinc oxide stimulate unique cellular toxicological responses in the green microalga Chlamydomonas reinhardtii

    Energy Technology Data Exchange (ETDEWEB)

    Gunawan, Cindy, E-mail: c.gunawan@unsw.edu.au [ARC Centre of Excellence for Functional Nanomaterials, School of Chemical Engineering, The University of New South Wales, Sydney, NSW (Australia); Sirimanoonphan, Aunchisa [ARC Centre of Excellence for Functional Nanomaterials, School of Chemical Engineering, The University of New South Wales, Sydney, NSW (Australia); Teoh, Wey Yang [Clean Energy and Nanotechnology (CLEAN) Laboratory, School of Energy and Environment, City University of Hong Kong, Kowloon, Hong Kong Special Administrative Region (Hong Kong); Marquis, Christopher P., E-mail: c.marquis@unsw.edu.au [School of Biotechnology and Biomolecular Sciences, The University of New South Wales, Sydney, NSW (Australia); Amal, Rose [ARC Centre of Excellence for Functional Nanomaterials, School of Chemical Engineering, The University of New South Wales, Sydney, NSW (Australia)

    2013-09-15

    Highlights: • Uptake of TiO{sub 2} solids by C. reinhardtii generates ROS as an early stress response. • Submicron and nanoTiO{sub 2} exhibit benign effect on cell proliferation. • Uptake of ZnO solids and leached zinc by C. reinhardtii inhibit the alga growth. • No cellular oxidative stress is detected with submicron and nano ZnO exposure. • The toxicity of particles is not necessarily mediated by cellular oxidative stress. -- Abstract: The work investigates the eco-cytoxicity of submicron and nano TiO{sub 2} and ZnO, arising from the unique interactions of freshwater microalga Chlamydomonas reinhardtii to soluble and undissolved components of the metal oxides. In a freshwater medium, submicron and nano TiO{sub 2} exist as suspended aggregates with no-observable leaching. Submicron and nano ZnO undergo comparable concentration-dependent fractional leaching, and exist as dissolved zinc and aggregates of undissolved ZnO. Cellular internalisation of solid TiO{sub 2} stimulates cellular ROS generation as an early stress response. The cellular redox imbalance was observed for both submicron and nano TiO{sub 2} exposure, despite exhibiting benign effects on the alga proliferation (8-day EC50 > 100 mg TiO{sub 2}/L). Parallel exposure of C. reinhardtii to submicron and nano ZnO saw cellular uptake of both the leached zinc and solid ZnO and resulting in inhibition of the alga growth (8-day EC50 ≥ 0.01 mg ZnO/L). Despite the sensitivity, no zinc-induced cellular ROS generation was detected, even at 100 mg ZnO/L exposure. Taken together, the observations confront the generally accepted paradigm of cellular oxidative stress-mediated cytotoxicity of particles. The knowledge of speciation of particles and the corresponding stimulation of unique cellular responses and cytotoxicity is vital for assessment of the environmental implications of these materials.

  13. X, Ku-band microwave-absorption properties of polyarylene ether nitriles terminated with phthalonitrile/Fe{sub 3}O{sub 4} hybrid submicron spheres

    Energy Technology Data Exchange (ETDEWEB)

    Tong, Lifen, E-mail: 361626614@qq.com; Pu, Zejun; Huang, Xu; Liu, Xiaobo, E-mail: liuxb@uestc.edu.cn

    2014-05-01

    Highlights: • PEN-t-Ph/Fe{sub 3}O{sub 4} hybrid spheres were prepared via one-step solvothermal method. • Polymer compatibility is introduced into inorganic submicron spheres successfully. • PEN-t-Ph/Fe{sub 3}O{sub 4} hybrid submicron spheres possessed good ferrimagnetism. • Control the microwave absorption band of PEN-t-Ph/Fe{sub 3}O{sub 4} hybrid submicron spheres. - Abstract: A novel series of PEN-t-Ph/Fe{sub 3}O{sub 4} hybrid submicron spheres with different additions of PEN-t-Ph have been prepared successfully via solvothermal method, and their structures and morphologies were characterized by X-ray powder diffraction (XRD), energy dispersive spectrometer (EDS), Fourier transform infrared spectrophotometer (FTIR), and scanning electron microscopy (SEM). The results revealed that the crystallinity, dispersity, and size of hybrid submicron spheres can be controlled by altering the addition content of PEN-t-Ph. Magnetization measurement showed that the PEN-t-Ph/Fe{sub 3}O{sub 4} hybrid submicron spheres possessed good ferrimagnetism. The electromagnetic measurement indicated that the resonance peaks of complex permittivity, complex permeability, dielectric loss, and magnetic loss were shifted to the higher frequency as the addition of PEN-t-Ph increased. Moreover, the microwave absorption band was also shifted to higher frequency as the addition of PEN-t-Ph increased. Through this method, the polymer compatibility can be introduced into inorganic submicron spheres, which could provide the inorganic particles with more applications.

  14. A new method to prepare colloids of size-controlled clusters from a matrix assembly cluster source

    Science.gov (United States)

    Cai, Rongsheng; Jian, Nan; Murphy, Shane; Bauer, Karl; Palmer, Richard E.

    2017-05-01

    A new method for the production of colloidal suspensions of physically deposited clusters is demonstrated. A cluster source has been used to deposit size-controlled clusters onto water-soluble polymer films, which are then dissolved to produce colloidal suspensions of clusters encapsulated with polymer molecules. This process has been demonstrated using different cluster materials (Au and Ag) and polymers (polyvinylpyrrolidone, polyvinyl alcohol, and polyethylene glycol). Scanning transmission electron microscopy of the clusters before and after colloidal dispersion confirms that the polymers act as stabilizing agents. We propose that this method is suitable for the production of biocompatible colloids of ultraprecise clusters.

  15. Stepped-wedge cluster-randomised controlled trial to assess the cardiovascular health effects of a managed aquifer recharge initiative to reduce drinking water salinity in southwest coastal Bangladesh: study design and rationale.

    Science.gov (United States)

    Naser, Abu Mohd; Unicomb, Leanne; Doza, Solaiman; Ahmed, Kazi Matin; Rahman, Mahbubur; Uddin, Mohammad Nasir; Quraishi, Shamshad B; Selim, Shahjada; Shamsudduha, Mohammad; Burgess, William; Chang, Howard H; Gribble, Matthew O; Clasen, Thomas F; Luby, Stephen P

    2017-09-01

    Saltwater intrusion and salinisation have contributed to drinking water scarcity in many coastal regions globally, leading to dependence on alternative sources for water supply. In southwest coastal Bangladesh, communities have few options but to drink brackish groundwater which has been associated with high blood pressure among the adult population, and pre-eclampsia and gestational hypertension among pregnant women. Managed aquifer recharge (MAR), the purposeful recharge of surface water or rainwater to aquifers to bring hydrological equilibrium, is a potential solution for salinity problem in southwest coastal Bangladesh by creating a freshwater lens within the brackish aquifer. Our study aims to evaluate whether consumption of MAR water improves human health, particularly by reducing blood pressure among communities in coastal Bangladesh. The study employs a stepped-wedge cluster-randomised controlled community trial design in 16 communities over five monthly visits. During each visit, we will collect data on participants' source of drinking and cooking water and measure the salinity level and electrical conductivity of household stored water. At each visit, we will also measure the blood pressure of participants ≥20 years of age and pregnant women and collect urine samples for urinary sodium and protein measurements. We will use generalised linear mixed models to determine the association of access to MAR water on blood pressure of the participants. The study protocol has been reviewed and approved by the Institutional Review Boards of the International Centre for Diarrheal Disease Research, Bangladesh (icddr,b). Informed written consent will be taken from all the participants. This study is funded by Wellcome Trust, UK. The study findings will be disseminated to the government partners, at research conferences and in peer-reviewed journals. NCT02746003; Pre-results. © Article author(s) (or their employer(s) unless otherwise stated in the text of the

  16. Simulation of hurricane response to suppression of warm rain by sub-micron aerosols

    Directory of Open Access Journals (Sweden)

    D. Rosenfeld

    2007-07-01

    Full Text Available The feasibility of hurricane modification was investigated for hurricane Katrina using the Weather Research and Forecasting Model (WRF. The possible impact of seeding of clouds with submicron cloud condensation nuclei (CCN on hurricane structure and intensity as measured by nearly halving of the area covered by hurricane force winds was simulated by "turning–off" warm rain formation in the clouds at Katrina's periphery (where wind speeds were less than 22 m s−1. This simplification of the simulation of aerosol effects is aimed at evaluating the largest possible response. This resulted in the weakening of the hurricane surface winds compared to the "non-seeded" simulated storm during the first 24 h within the entire tropical cyclone (TC area compared to a control simulation without warm rain suppression. Later, the seeding-induced evaporative cooling at the TC periphery led to a shrinking of the eye and hence to some increase in the wind within the small central area of the TC. Yet, the overall strength of the hurricane, as defined by the area covered by hurricane force winds, decreased in response to the suppressed warm rain at the periphery, as measured by a 25% reduction in the radius of hurricane force winds. In a simulation with warm rain suppression throughout the hurricane, the radius of the hurricane force winds was reduced by more than 42%, and although the diameter of the eye shrunk even further the maximum winds weakened. This shows that the main mechanism by which suppressing warm rain weakens the TC is the low level evaporative cooling of the un-precipitated cloud drops and the added cooling due to melting of precipitation that falls from above.

  17. Sub-micron opto-chemical probes for studying living neurons

    Science.gov (United States)

    Hossein-Zadeh, M.; Delgado, J.; Schweizer, F.; Lieberman, R.

    2017-02-01

    We have fabricated sub-micron opto-chemical probes for pH, oxygen and calcium monitoring and demonstrated their application in intracellular and extracellular monitoring of neurons (cortical neuronal cultures and acute hippocampal slices). Using these probes, we have measured extracellular pH in the stratum radiatum of the CA1 region of mouse hippocampus upon stimulation of presynaptic Schaffer collateral axons. Synaptic transmission was monitored using standard electrophysiological techniques. We find that the local pH transiently changes in response to synaptic stimulation. In addition, the geometry of the functionalized region on the probe combined with high sensitivity imaging enables simultaneous monitoring of spatially adjacent but distinct compartments. As proof of concept we impaled cultured neurons with the probe measured calcium and pH inside as well as directly outside of neurons as we changed the pH and calcium concentration in the physiological solution in the perfusion chamber. As such these probes can be used to study the impact of the environment on both cellular and extra-cellular space. Additionally as the chemical properties of the surrounding medium can be controlled and monitored with high precision, these probes enable differential measurement of the target parameter referenced to a stable bath. This approach eliminates the uncertainties associated with non-chemical fluctuations in the fluorescent emission and result in a self-calibrated opto-chemical probe. We have also demonstrated multifunctional probes that are capable of measuring up to three parameters in the extracellular space in brain slices.

  18. Submicron Matrices Embedded in a Polymeric Caplet for Extended Intravaginal Delivery of Zidovudine.

    Science.gov (United States)

    Mashingaidze, Felix; Choonara, Yahya E; Kumar, Pradeep; du Toit, Lisa C; Maharaj, Vinesh; Buchmann, Eckhart; Pillay, Viness

    2017-11-01

    In this study, an intravaginal delivery system able to deliver an anti-HIV-1 agent for the purpose of potentially reducing HIV-1 transmission acting over an extended duration was successfully formulated. This delivery system was a composite polymeric caplet comprising zidovudine-loaded polyethylene glycol enclatherated pectin-mucin submicron matrices embedded within a poly (D,L-lactide), magnesium stearate, Kollidon® SR, and Carbopol® 974P NF-based polymeric caplet matrix. A three-factor and three-level Box-Behnken statistical design was utilized to optimize the polymeric caplet. The optimized directly compressed composite polymeric caplet hardness was 22.1 ± 0.3 N and the matrix resilience was 62.4 ± 0.6%. The swelling- and diffusion-controlled fractional zidovudine (AZT) release from the optimized caplet was 0.74 ± 0.01 in simulated vaginal fluid (SVF), which increased to 0.81 ± 0.21 in phosphate-buffered saline (PBS) simulating seminal fluid, over 30 days. Caplet matrix swelling was directly related to the percentage Carbopol 974P NF composition. An intravaginal system for AZT delivery was tested in the pig model over 28 days. X-ray analysis depicted delivery system swelling with matrix contrast fading over time as vaginal fluid permeated the matrix core. Plasma, vaginal fluid swab eluates, and tissue AZT concentrations were measured by gradient ultra-performance liquid chromatography (UPLC)-tandem photodiode array detection. Vaginal tissue and vaginal fluid swab eluate AZT concentrations remained above effective levels over 28 days and were higher than plasma AZT concentrations, availing a system with reduced systemic toxicity and more effective inhibition of viral replication at the site of entry.

  19. Physical properties of an oxide photoresist film for submicron pattern lithography

    Energy Technology Data Exchange (ETDEWEB)

    Chiang, Donyau [Instrument Technology Research Center, National Applied Research Laboratories, Hsinchu, 30076, Taiwan (China); Chang, Chun-Ming [Instrument Technology Research Center, National Applied Research Laboratories, Hsinchu, 30076, Taiwan (China); Department of Engineering Science and Ocean Engineering, National Taiwan University, Taipei, 10617, Taiwan (China); Chen, Shi-Wei [Nano Science Group, Scientific Research Division, National Synchrotron Radiation Research Center, Hsinchu, 30076, Taiwan (China); Yang, Chin-Tien [Nanotechnology Research Center, Industrial Technology Research Institute, Hsinchu, 31040, Taiwan (China); Hsueh, Wen-Jeng [Department of Engineering Science and Ocean Engineering, National Taiwan University, Taipei, 10617, Taiwan (China)

    2013-09-02

    The minimum etched pits of 300 nm diameter and the trenches of 300 nm width with a 50 nm depth for both geometries are prepared in the GeSbSn oxide photoresist on the silicon substrates. The lithographic patterns are recorded by direct laser writing, using a 405 nm laser diode and 0.9 numerical aperture media disc mastering system. The developed pit diameters in an inorganic oxide photoresist are smaller than the exposed laser beam spot diameter due to thermal lithography. The crystal structures of the as-sputtered and the annealed powder samples scraped from the sputtered films are examined by X-ray diffractometer. The effect of the heating rate on the crystallization temperatures is evaluated by a differential scanning calorimeter and the crystallization activation energy is determined from Kissinger's plot. The optical and absorption characteristics of the oxides are strongly dependent on the oxygen flow rate during the reactive magnetron sputtering process. The transmittance of the deposited films increases and the absorption decreases with increasing oxygen flow rate, which implies that at high oxygen flow rate, the film resembles dielectric material. The oxygen flow rate during the deposition process is defined within a limited range to obtain the proper extinction coefficient. The working extinction coefficients of the films ranging from 0.5 to 0.8 are applied in this study to achieve the sharp and vertical edge of the etched pits and trenches of 50 nm depth. - Highlights: • A photoresist layer consisting GeSbSnO with submicron patterning for optical device applications. • The thermal, optical properties and crystallization behaviors are reported. • A better working extinction coefficient ranges are decided experimentally. • The ranges define minimum size of the etched marks with smooth boundary. • Thermal lithography concept is introduced to explain experimental results.

  20. Effect of short-term regional traffic restriction on urban submicron particulate pollution.

    Science.gov (United States)

    Zhao, Suping; Yu, Ye

    2017-05-01

    During the 2013 and 2015 Lanzhou International Marathon Events (LIME1 and LIME2), the local government made a significant effort to improve traffic conditions and air quality by implementing traffic restriction measures. To fill the gap in information on the effect of short-period (several hours) traffic control on urban air quality, submicron particle size distributions and meteorological data were measured simultaneously during June 2013 and June 2015 in urban Lanzhou. The number and surface area concentrations of particles in the 100-200nm range declined by 67.2% and 65.0% for LIME1 due to traffic control, while they decreased by 39.2% and 37.1% for LIME2. The impact of traffic restriction on air pollution near the sampling site lagged behind the traffic control period for LIME2. In addition, the effect of traffic restriction on air pollution near the sampling site was dependent on the distance between the relative orientation of the sampling site and traffic-restricted zones, as well as meteorological conditions such as wind direction. The influence of traffic restrictions on the particle concentrations differed for different particle sizes. The size range most affected by traffic restriction was 60-200 and 60-300nm for number and surface area concentrations in the urban environment, respectively, while for the particle volume concentration it was the 100-600nm range. This study will provide a basis for implementation of future urban traffic-induced particulate pollution control measures. Copyright © 2016. Published by Elsevier B.V.

  1. Anthropogenic influences on the physical state of submicron particulate matter over a tropical forest

    Energy Technology Data Exchange (ETDEWEB)

    Bateman, Adam P.; Gong, Zhaoheng; Harder, Tristan H.; de Sá, Suzane S.; Wang, Bingbing; Castillo, Paulo; China, Swarup; Liu, Yingjun; O& amp; apos; Brien, Rachel E.; Palm, Brett B.; Shiu, Hung-Wei; Cirino, Glauber G.; Thalman, Ryan; Adachi, Kouji; Alexander, M. Lizabeth; Artaxo, Paulo; Bertram, Allan K.; Buseck, Peter R.; Gilles, Mary K.; Jimenez, Jose L.; Laskin, Alexander; Manzi, Antonio O.; Sedlacek, Arthur; Souza, Rodrigo A. F.; Wang, Jian; Zaveri, Rahul; Martin, Scot T.

    2017-02-06

    The occurrence of nonliquid and liquid physical states of submicron atmospheric particulate matter (PM) downwind of an urban region in central Amazonia was investigated. Measurements were conducted during two intensive operating periods (IOP1 and IOP2) that took place during the wet and dry seasons of the GoAmazon2014/5 campaign. Air masses representing variable influences of background conditions, urban pollution, and regional- and continental-scale biomass burning passed over the research site. As the air masses varied, particle rebound fraction, an indicator of physical state, was measured in real time at ground level using an impactor apparatus. Micrographs collected by transmission electron microscopy confirmed that liquid particles adhered, while nonliquid particles rebounded. Relative humidity (RH) was scanned to collect rebound curves. When the apparatus RH matched ambient RH, 95 % of the particles adhered as a campaign average. Secondary organic material, produced for the most part by the oxidation of volatile organic compounds emitted from the forest, produces liquid PM over this tropical forest. During periods of anthropogenic influence, by comparison, the rebound fraction dropped to as low as 60 % at 95 % RH. Analyses of the mass spectra of the atmospheric PM by positive-matrix factorization (PMF) and of concentrations of carbon monoxide, total particle number, and oxides of nitrogen were used to identify time periods affected by anthropogenic influences, including both urban pollution and biomass burning. The occurrence of nonliquid PM at high RH correlated with these indicators of anthropogenic influence. A linear model having as output the rebound fraction and as input the PMF factor loadings explained up to 70 % of the variance in the observed rebound fractions. Anthropogenic influences can contribute to the presence of nonliquid PM in the atmospheric particle population through the combined effects of molecular species that increase viscosity

  2. Coulomb explosion of methyl iodide clusters using giga watt laser ...

    Indian Academy of Sciences (India)

    Administrator

    (9⋅54 eV). This higher ionization potential of water decreases the multiphoton ionization probability of the water molecules/clusters as compared to that of methyl iodide molecules/clusters under identical laser excitation conditions. Further, the water has much lower vapour pressure as compared to that of methyl iodide.

  3. Water

    CSIR Research Space (South Africa)

    Van Wyk, Llewellyn V

    2010-08-01

    Full Text Available , and of the remaining 2,5 percent, some 70 percent is frozen in the polar caps and around 30 percent is present as soil moisture or in underground aquifers. Less than 1 percent is thus accessible for direct use by humans, animals and plants. Consequently... be serviced with harvested water and/or grey water. Conserve and reuse cooling tower water by using efficient systems and strategies. Avoid ?once-through systems? commonly used for evaporation coolers, ice makers, hydraulic equipment, and air compressors...

  4. Role of ammonium ion and transition metals in the formation of secondary organic aerosol and metallo-organic complex within fog processed ambient deliquescent submicron particles collected in central part of Indo-Gangetic Plain.

    Science.gov (United States)

    Singh, Dharmendra Kumar; Gupta, Tarun

    2017-08-01

    In this study we observed the role of ammonium ion (NH4+) and transition metals (Fe, Mn, Cr, and Cu) present in ambient submicron particles in stabilizing and enhancing the yield of water soluble organic carbon (WSOC). A good correlation of WSOC with transition metals and NH4+ was found (R2 = 0.87 and 0.71), respectively within foggy episode collected ambient PM1 (particles having aerodynamic diameter ≤1.0 μm) suggesting plausibleness of alternate oxidation (primarily various carbonyls into their respective organic acids, esters and other derivatives.) and aging mechanisms. Molar concentration of ammonium ion was observed to be exceeded over and above to require in neutralizing the sulphate and nitrate which further hints its role in the neutralization, stabilization and enhancement of subset of WSOC such as water soluble organic acids. Transition metals were further apportioned using enrichment factor analysis. The source of Fe, Mn, and Cr was found to be crustal and Cu was tagged to anthropogenic origin. This study also described the plausible role of significant predictors (Fe and Cu) in the secondary organic aerosol (SOA) formation through effect of Fenton chemistry. Mass-to-charge ratio of identified oxalic acid from our published recent field study (carried out from same sampling location) was used for understanding the possible metallo-organic complex with Fe supports the substantial role of Fe in SOA formation in the deliquescent submicron particles facilitated by aqueous-phase chemistry. Copyright © 2017 Elsevier Ltd. All rights reserved.

  5. Water

    Directory of Open Access Journals (Sweden)

    E. Sanmuga Priya

    2017-05-01

    Full Text Available Phytoremediation through aquatic macrophytes treatment system (AMATS for the removal of pollutants and contaminants from various natural sources is a well established environmental protection technique. Water hyacinth (Eichhornia crassipes, a worst invasive aquatic weed has been utilised for various research activities over the last few decades. The biosorption capacity of the water hyacinth in minimising various contaminants present in the industrial wastewater is well studied. The present review quotes the literatures related to the biosorption capacity of the water hyacinth in reducing the concentration of dyestuffs, heavy metals and minimising certain other physiochemical parameters like TSS (total suspended solids, TDS (total dissolved solids, COD (chemical oxygen demand and BOD (biological oxygen demand in textile wastewater. Sorption kinetics through various models, factors influencing the biosorption capacity, and role of physical and chemical modifications in the water hyacinth are also discussed.

  6. Measurement of cluster-cluster interaction in liquids by deposition and AFM of silicon clusters onto HOPG surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Galinis, Gediminas; Torricelli, Gauthier; Akraiam, Atea; Haeften, Klaus von, E-mail: kvh6@le.ac.uk [University of Leicester, Department of Physics and Astronomy (United Kingdom)

    2012-08-15

    We have investigated the interaction and aggregation of novel fluorescent silicon nanoclusters in liquids by measuring the size distribution of dried clusters on graphite. The clusters were produced by gas aggregation and co-deposition with a beam of water vapour. Drops of the solutions were placed on freshly cleaved highly oriented pyrolitic graphite, subsequently vacuum dried and investigated by atomic force microscopy (AFM) in ultra high vacuum. The AFM images show single clusters and agglomerates. The height distributions are Gaussian-shaped with average heights of 1 nm and widths of 1 nm. The heights never exceed 3 nm. In some regions a second cluster layer is observed. In all samples the separation between first and second layers is larger than the separation between the first layer and the graphite substrate, which we attribute to a stronger interaction between clusters and surface than the cluster self-interaction. We conclude that the separation between first and second layer represents a much better fingerprint of the original size distribution of the clusters in solution than the height of the first layer. The observation of a second cluster layer is important for using silicon clusters as building blocks for cluster-assembled materials.

  7. Single-crystal and textured polycrystalline Nd2Fe14B flakes with a submicron or nanosize thickness

    Energy Technology Data Exchange (ETDEWEB)

    Cui, BZ; Zheng, LY; Li, WF; Liu, JF; Hadjipanayis, GC

    2012-02-01

    This paper reports on the fabrication, structure and magnetic property optimization of Nd2Fe14B single-crystal and [0 0 1] textured poly-nanocrystalline flakes prepared by surfactant-assisted high-energy ball milling (HEBM). Single-crystal Nd2Fe14B flakes first with micron and then with submicron thicknesses were formed via continuous basal cleavage along the (1 1 0) planes of the irregularly shaped single-crystal microparticles during the early stage of HEBM. With further milling, [0 0 1] textured polycrystalline submicron Nd2Fe14B flakes were formed. Finally, crystallographically anisotropic polycrystalline Nd2Fe14B nanoflakes were formed after milling for 5-6 h. Anisotropic magnetic behavior was found in all of the flake samples. Nd2Fe14B flakes prepared with either oleic acid (OA) or oleylamine (OY) as the surfactant exhibited similar morphology, structure and magnetic properties. Both the addition of some low-melting-point eutectic Nd70Cu30 alloy and an appropriate post-annealing can increase the coercivity of the Nd2Fe14B flakes. The coercivity of Nd2Fe14B nanoflakes with an addition of 16.7 wt.% Nd70Cu30 by milling for 5 h in heptane with 20 wt.% OY increased from 3.7 to 6.8 kOe after annealing at 450 degrees C for 0.5 h. The mechanism for formation and coercivity enhancement of Nd2Fe14B single-crystal and textured poly-nanocrystalline flakes with a submicron or nanosize thickness was discussed. (C) 2011 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

  8. Submicron organic aerosol in Tijuana, Mexico, from local and Southern California sources during the CalMex campaign

    Science.gov (United States)

    Takahama, S.; Johnson, A.; Guzman Morales, J.; Russell, L. M.; Duran, R.; Rodriguez, G.; Zheng, J.; Zhang, R.; Toom-Sauntry, D.; Leaitch, W. R.

    2013-05-01

    The CalMex campaign was conducted from May 15 to June 30 of 2010 to study the properties and sources of air pollution in Tijuana, Mexico. In this study, submicron organic aerosol mass (OM) composition measured by Fourier Transform Infrared Spectroscopy (FTIR), Aerosol Chemical Speciation Monitor (ACSM), and X-ray spectromicroscopy are combined with statistical analysis and measurements of other atmospheric constituents. The average (±one standard deviation) OM concentration was 3.3 ± 1.7 μg m-3. A large source of submicron aerosol mass at this location was determined to be vehicular sources, which contributed approximately 40% to the submicron OM; largely during weekday mornings. The O/C ratio estimated from ACSM measurements was 0.64 ± 0.19; diurnal variations in this value and the more oxygenated fraction of OM as determined from Positive Matrix Factorization and classification analyses suggest the high degree of oxygenation originates from aged OM, rather than locally-produced secondary organic aerosol. A large contribution of this oxygenated aerosol to Tijuana from various source classes was observed; some fraction of this aerosol mass may be associated with non-refractory components, such as dust or BC. Backtrajectory simulations using the HYSPLIT model suggest that the mean wind vector consistently originated from the northwest region, over the Pacific Ocean and near the Southern California coast, which suggests that the origin of much of the oxygenated organic aerosol observed in Tijuana (as much as 60% of OM) may have been the Southern California Air Basin. The marine aerosol contribution to OM during the period was on average 23 ± 24%, though its contribution varied over synoptic rather than diurnal timescales. BB aerosol contributed 20 ± 20% of the OM during the campaign period, with notable BB events occurring during several weekend evenings.

  9. Management of cluster headache

    DEFF Research Database (Denmark)

    Tfelt-Hansen, Peer C; Jensen, Rigmor H

    2012-01-01

    and agitation. Patients may have up to eight attacks per day. Episodic cluster headache (ECH) occurs in clusters of weeks to months duration, whereas chronic cluster headache (CCH) attacks occur for more than 1 year without remissions. Management of cluster headache is divided into acute attack treatment...

  10. Clustering of correlated networks

    OpenAIRE

    Dorogovtsev, S. N.

    2003-01-01

    We obtain the clustering coefficient, the degree-dependent local clustering, and the mean clustering of networks with arbitrary correlations between the degrees of the nearest-neighbor vertices. The resulting formulas allow one to determine the nature of the clustering of a network.

  11. Cluster knockout reactions

    Indian Academy of Sciences (India)

    2014-04-07

    Apr 7, 2014 ... 2 fm) N–N interaction enhances clustering in the low density surface region of the nuclei. Therefore, to study the clustering aspect of the nuclei, one has to have high projectile energies but has to choose kinematics which probes the low momentum component of the bound clusters. While the cluster pickup ...

  12. Cluster knockout reactions

    Indian Academy of Sciences (India)

    2014-04-07

    Apr 7, 2014 ... Cluster knockout reactions are expected to reveal the amount of clustering (such as that of , d and even of heavier clusters such as 12C, 16O etc.) in the target nucleus. In simple terms, incident medium high-energy nuclear projectile interacts strongly with the cluster (present in the target nucleus) as if it ...

  13. Radiation tolerant VLSI circuits in standard deep submicron CMOS technologies for the LHC experiments practical design aspects

    CERN Document Server

    Anelli, G; Delmastro, M; Faccio, F; Floria, S; Giraldo, A; Heijne, Erik H M; Jarron, Pierre; Kloukinas, Kostas C; Marchioro, A; Moreira, P; Snoeys, W

    1999-01-01

    We discuss design issues related to the extensive use of Enclosed Layout Transistors (ELT's) and guard rings in deep submicron CMOS technologies in order to improve radiation tolerance of ASIC's designed for the LHC experiments (the Large Hadron Collider at present under construction at CERN). We present novel aspects related to the use of ELT's: noise measured before and after irradiation up to 100 Mrad (SiO/sub 2/), a model to calculate the W/L ratio and matching properties of these devices. Some conclusions concerning the density and the speed of IC's conceived with this design approach are finally drawn. (16 refs).

  14. A Nordic project on high speed low power design in sub-micron CMOS technology for mobile phones

    DEFF Research Database (Denmark)

    Olesen, Ole

    This paper is a survey paper presenting the Nordic CONFRONT project and reporting some results from the group at CIE/DTU, Denmark. The objective of the project is to demonstrate the feasibility of sub-micron CMOS for the realisation of RF front-end circuits operating at frequencies in the 1.......8-2.0 GHz range. The ultimate goal is a single-chip transceiver, requiring only an external band-pass filter between the chip and the antenna. DECT has been chosen as a comparative standard to compare the new approaches developed in the work as well as to facilitate good knowledge transfer to industry. All...

  15. A simple and wide-range refractive index measuring approach by using a sub-micron grating

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Chun-Wei; Wu, Chun-Che; Lin, Shih-Chieh [Department of Power Mechanical Engineering, National Tsing Hua University, 101 Section 2, Kuang-Fu Road, Hsinchu 30013, Taiwan (China)

    2015-04-13

    This paper presents the design and simulation results of a high-precision low-cost refractometer that demonstrates the main advantage of a wide measurement range (1 ≤ n ≤ 2). The proposed design is based on the diffractive properties of sub-micron gratings and Snell's Law. The precision and uncertainty factors of the proposed system were tested and analyzed, revealing that the proposed refractometer demonstrates a wide measurement range with sensitivity of 10{sup −4}.

  16. Benchmark Structures and Harmonic Vibrational Frequencies Near the CCSD(T) Complete Basis Set Limit for Small Water Clusters: (H2O)n = 2, 3, 4, 5, 6.

    Science.gov (United States)

    Howard, J Coleman; Tschumper, Gregory S

    2015-05-12

    A series of (H2O)n clusters ranging from the dimer to the hexamer have been characterized with the CCSD(T) and the 2-body:Many-body CCSD(T):MP2 methods near the complete basis set (CBS) limit to generate benchmark-quality optimized structures and harmonic vibrational frequencies for these important systems. Quadruple-ζ correlation-consistent basis sets that augment the O atoms with diffuse functions have been employed in the analytic computation of harmonic vibrational frequencies for the global minima of the dimer, trimer, tetramer, and pentamer as well as the ring, book, cage, and prism isomers of the hexamer. Prior calibration [J. Chem. Phys. 2013, 139, 184113 and J. Chem. Theory Comput. 2014, 10, 5426] suggests that harmonic frequencies computed with this approach will lie within a few cm(-1) of the canonical CCSD(T) CBS limit. These data are used as reference values to gauge the performance of harmonic frequencies obtained with other ab initio methods (e.g., LCCSD(T) and MP2) and water potentials (e.g., TTM3-F and WHBB). This comparison reveals that it is far more challenging to converge harmonic vibrational frequencies for the bound OH stretching modes in these (H2O)n clusters to the CCSD(T) CBS limit than the free OH stretches, the n intramonomer HOH bending modes and even the 6n - 6 intermonomer modes. Deviations associated with the bound OH stretching harmonic frequencies increase rapidly with the size of the cluster for all methods and potentials examined, as do the corresponding frequency shifts relative to the monomer OH stretches.

  17. Hydrogeologic and water-quality data from well clusters near the wastewater-treatment plant, U.S. Marine Corps Air Station, Cherry Point, North Carolina

    Science.gov (United States)

    Murray, L.C.; Daniel, C. C.

    1990-01-01

    Hydrogeologic and ground-water quality data were collected near the wastewater-treatment plant and associated polishing lagoons at the Marine Corps Air Station, Cherry Point, North Carolina, in 1988. Between March and May 1988, two observation wells were installed upgradient and six wells were installed downgradient of the polishing lagoons and sampled for organic and inorganic U.S. Environmental Protection Agency priority pollutants. Placement of the well screens allowed sampling from both the upper and lower parts of the surficial aquifer. Natural gamma-ray geophysical logs were run in the four deepest wells. Lithologic logs were prepared from split-spoon samples collected during the drilling operations. Laboratory hydraulic conductivity tests were conducted on samples of fine-grained material recovered from the two confining units that separate the surficial aquifer and the drinking-water supply aquifer; values ranged from 0.011 to 0.014 foot per day (4x10-6 to 5x10-6 centimeters per second). Static water levels were recorded on April 25, 1988. Relatively low concentrations of purgeable organic compounds (up to 2.2 micrograms per liter for dichlorodifluoromethane), acid and base/neutral extractable compounds (up to 58 micrograms per liter for bis(2-ethylhexyl) phthalate), or pesticides (up to 0.03 micrograms per liter for diazinon and methyl parathion) were detected in water samples collected from all of the wells. Trace metals were detected in concentrations above minimum detectable limits in all of the wells and were found to be higher in water samples collected from the downgradient wells (up to 320 micrograms per liter for zinc) than in water samples from the upgradient wells.

  18. Clustering in analytical chemistry.

    Science.gov (United States)

    Drab, Klaudia; Daszykowski, Michal

    2014-01-01

    Data clustering plays an important role in the exploratory analysis of analytical data, and the use of clustering methods has been acknowledged in different fields of science. In this paper, principles of data clustering are presented with a direct focus on clustering of analytical data. The role of the clustering process in the analytical workflow is underlined, and its potential impact on the analytical workflow is emphasized.

  19. Transport in arrays of submicron Josephson junctions over a ground plane

    Energy Technology Data Exchange (ETDEWEB)

    Ho, Teressa Rae [Univ. of California, Berkeley, CA (United States)

    1997-12-01

    One-dimensional (1D) and two-dimensional (2D) arrays of Al islands linked by submicron Al/AlxOy/Al tunnel junctions were fabricated on an insulating layer grown on a ground plane. The arrays were cooled to temperatures as low as 20 mK where the Josephson coupling energy EJ of each junction and the charging energy EC of each island were much greater than the thermal energy kBT. The capacitance Cg between each island and the ground plane was much greater than the junction capacitance C. Two classes of arrays were studied. In the first class, the normal state tunneling resistance of the junctions was much larger than the resistance quantum for single electrons, RN>> RQe≡ h/e2 ~ 25.8 kΩ, and the islands were driven normal by an applied magnetic field such that EJ = 0 and the array was in the Coulomb blockade regime. The arrays were made on degenerately-doped Si, thermally oxidized to a thickness of approximately 100 nm. The current-voltage (I - V) characteristics of a 1D and a 2D array were measured and found to display a threshold voltage VT below which little current flows. In the second class of arrays, the normal state tunneling resistance of the junctions was close to the resistance quantum for Cooper pairs, RN≈RQ≡h/4e2≈6.45kΩ, such that EJ/EC≈1. The arrays were made on GaAs/Al0.3Ga0.7As heterostructures with a two-dimensional electron gas approximately 100 nm below the surface. One array displayed superconducting behavior at low temperature. Two arrays displayed insulating behavior at low temperature, and the size of the Coulomb gap increased with increasing Rg.

  20. Two-Dimensional Analysis of Narrow Gate Effects in Micron and Submicron Mosfets

    Science.gov (United States)

    Chung, Shao-Shiun

    characteristics are also developed, based on the 2-D results. It is shown that good agreement is obtained between the model, experimental data and 2-D numerical results. Proposed models of the threshold voltage shift and subthreshold characteristics for submicron MOSFETs also show good agreement between numerical results and modeled results.

  1. Chemical characterization and source apportionment of submicron aerosols measured in Senegal during the 2015 SHADOW campaign

    Directory of Open Access Journals (Sweden)

    L.-H. Rivellini

    2017-09-01

    Full Text Available The present study offers the first chemical characterization of the submicron (PM1 fraction in western Africa at a high time resolution, thanks to collocated measurements of nonrefractory (NR species with an Aerosol Chemical Speciation Monitor (ACSM, black carbon and iron concentrations derived from absorption coefficient measurements with a 7-wavelength Aethalometer, and total PM1 determined by a TEOM-FDMS (tapered element oscillating microbalance–filtered dynamic measurement system for mass closure. The field campaign was carried out over 3 months (March to June 2015 as part of the SHADOW (SaHAran Dust Over West Africa project at a coastal site located in the outskirts of the city of Mbour, Senegal. With an averaged mass concentration of 5.4 µg m−3, levels of NR PM1 in Mbour were 3 to 10 times lower than those generally measured in urban and suburban polluted environments. Nonetheless the first half of the observation period was marked by intense but short pollution events (NR PM1 concentrations higher than 15 µg m−3, sea breeze phenomena and Saharan desert dust outbreaks (PM10 up to 900 µg m−3. During the second half of the campaign, the sampling site was mainly under the influence of marine air masses. The air masses on days under continental and sea breeze influences were dominated by organics (36–40 %, whereas sulfate particles were predominant (40 % for days under oceanic influence. Overall, measurements showed that about three-quarters of the total PM1 were explained by NR PM1, BC (black carbon and Fe (a proxy for dust concentrations, leaving approximately one-quarter for other refractory species. A mean value of 4.6 % for the Fe ∕ PM1 ratio was obtained. Source apportionment of the organic fraction, using positive matrix factorization (PMF, highlighted the impact of local combustion sources, such as traffic and residential activities, which contribute on average to 52 % of the total organic

  2. Enhanced hydrophobicity and volatility of submicron aerosols under severe emission control conditions in Beijing

    Science.gov (United States)

    Wang, Yuying; Zhang, Fang; Li, Zhanqing

    2017-04-01

    A series of strict emission control measures were implemented in Beijing and the surrounding seven provinces to ensure good air quality during the 2015 China Victory Day parade, rendering a unique opportunity to investigate anthropogenic impact of aerosol properties. Submicron aerosol hygroscopicity and volatility were measured during and after the control period using a hygroscopic and volatile tandem differential mobility analyzer (H/V-TDMA) system. Three periods, namely, the control clean period (Clean1), the non-control clean period (Clean2), and the non-control pollution period (Pollution), were selected to study the effect of the emission control measures on aerosol hygroscopicity and volatility. Aerosol particles became more hydrophobic and volatile due to the emission control measures. The hygroscopicity parameter (κ) of 40-200 nm particles decreased by 32.0%-8.5% during the Clean1 period relative to the Clean2 period, while the volatile shrink factor (SF) of 40-300 nm particles decreased by 7.5%-10.5%. The emission controls also changed the diurnal variation patterns of both the probability density function of κ (κ-PDF) and the probability density function of SF (SF-PDF). During Clean1 the κ-PDF showed one nearly-hydrophobic (NH) mode for particles in the nucleation mode, which was likely due to the dramatic reduction in industrial emissions of inorganic trace gases. Compared to the Pollution period, particles observed during the Clean1 and Clean2 periods exhibited a more significant non-volatile (NV) mode throughout the day, suggesting a more externally-mixed state particularly for the 150 nm particles. Aerosol hygroscopicities increased as particle sizes increased, with the greatest increases seen during the Pollution period. Accordingly, the aerosol volatility became weaker (i.e., SF increased) during the Clean1 and Clean2 periods, but no apparent trend was observed during the Pollution period. Based on a correlation analysis of the number fractions

  3. Chemical characterization and source apportionment of submicron aerosols measured in Senegal during the 2015 SHADOW campaign

    Science.gov (United States)

    Rivellini, Laura-Hélèna; Chiapello, Isabelle; Tison, Emmanuel; Fourmentin, Marc; Féron, Anaïs; Diallo, Aboubacry; N'Diaye, Thierno; Goloub, Philippe; Canonaco, Francesco; Prévôt, André Stephan Henry; Riffault, Véronique

    2017-09-01

    The present study offers the first chemical characterization of the submicron (PM1) fraction in western Africa at a high time resolution, thanks to collocated measurements of nonrefractory (NR) species with an Aerosol Chemical Speciation Monitor (ACSM), black carbon and iron concentrations derived from absorption coefficient measurements with a 7-wavelength Aethalometer, and total PM1 determined by a TEOM-FDMS (tapered element oscillating microbalance-filtered dynamic measurement system) for mass closure. The field campaign was carried out over 3 months (March to June 2015) as part of the SHADOW (SaHAran Dust Over West Africa) project at a coastal site located in the outskirts of the city of Mbour, Senegal. With an averaged mass concentration of 5.4 µg m-3, levels of NR PM1 in Mbour were 3 to 10 times lower than those generally measured in urban and suburban polluted environments. Nonetheless the first half of the observation period was marked by intense but short pollution events (NR PM1 concentrations higher than 15 µg m-3), sea breeze phenomena and Saharan desert dust outbreaks (PM10 up to 900 µg m-3). During the second half of the campaign, the sampling site was mainly under the influence of marine air masses. The air masses on days under continental and sea breeze influences were dominated by organics (36-40 %), whereas sulfate particles were predominant (40 %) for days under oceanic influence. Overall, measurements showed that about three-quarters of the total PM1 were explained by NR PM1, BC (black carbon) and Fe (a proxy for dust) concentrations, leaving approximately one-quarter for other refractory species. A mean value of 4.6 % for the Fe / PM1 ratio was obtained. Source apportionment of the organic fraction, using positive matrix factorization (PMF), highlighted the impact of local combustion sources, such as traffic and residential activities, which contribute on average to 52 % of the total organic fraction. A new organic aerosol (OA) source

  4. Chemical characteristics of submicron particles at the central Tibetan Plateau: insights from aerosol mass spectrometry

    Directory of Open Access Journals (Sweden)

    J. Xu

    2018-01-01

    Full Text Available Recent studies have revealed a significant influx of anthropogenic aerosol from South Asia to the Himalayas and Tibetan Plateau (TP during pre-monsoon period. In order to characterize the chemical composition, sources, and transport processes of aerosol in this area, we carried out a field study during June 2015 by deploying a suite of online instruments including an Aerodyne high-resolution time-of-flight aerosol mass spectrometer (HR-AMS and a multi-angle absorption photometer (MAAP at Nam Co station (90°57′ E, 30°46′ N; 4730 m a.s.l. at the central of the TP. The measurements were made at a period when the transition from pre-monsoon to monsoon occurred. The average ambient mass concentration of submicron particulate matter (PM1 over the whole campaign was  ∼  2.0 µg m−3, with organics accounting for 68 %, followed by sulfate (15 %, black carbon (8 %, ammonium (7 %, and nitrate (2 %. Relatively higher aerosol mass concentration episodes were observed during the pre-monsoon period, whereas persistently low aerosol concentrations were observed during the monsoon period. However, the chemical composition of aerosol during the higher aerosol concentration episodes in the pre-monsoon season was on a case-by-case basis, depending on the prevailing meteorological conditions and air mass transport routes. Most of the chemical species exhibited significant diurnal variations with higher values occurring during afternoon and lower values during early morning, whereas nitrate peaked during early morning in association with higher relative humidity and lower air temperature. Organic aerosol (OA, with an oxygen-to-carbon ratio (O ∕ C of 0.94, was more oxidized during the pre-monsoon period than during monsoon (average O ∕ C ratio of 0.72, and an average O ∕ C was 0.88 over the entire campaign period, suggesting overall highly oxygenated aerosol in the central TP. Positive matrix factorization of the

  5. Enhancements of the refractory submicron aerosol fraction in the Arctic polar vortex: feature or exception?

    Science.gov (United States)

    Weigel, R.; Volk, C. M.; Kandler, K.; Hösen, E.; Günther, G.; Vogel, B.; Grooß, J.-U.; Khaykin, S.; Belyaev, G. V.; Borrmann, S.

    2014-11-01

    In situ measurements with a four-channel stratospheric condensation particle counter (CPC) were conducted at up to 20 km altitude on board the aircraft M-55 Geophysica from Kiruna, Sweden, in January through March (EUPLEX 2003, RECONCILE 2010) and in December (ESSenCe 2011). During all campaigns air masses from the upper stratosphere and mesosphere were subsiding inside the Arctic winter vortex, thus initializing a transport of refractory aerosol into the lower stratosphere (Θ content of nitrous oxide (70 nmol mol-1 of N2O). This indicates that refractory aerosol originates from the upper stratosphere or the mesosphere. Derived from the mixing ratio of the simultaneously measured long-lived tracer N2O, an empirical index serves to differentiate probed air masses according to their origin: inside the vortex, the vortex edge region, or outside the vortex. Previously observed high fractions of refractory submicron aerosol in the 2003 Arctic vortex were ascribed to unusually strong subsidence during that winter. However, measurements under perturbed vortex conditions in 2010 and during early winter in December 2011 revealed similarly high values. Thus, the abundance of refractory aerosol in the lower stratosphere within the Arctic vortices appears to be a regular feature rather than the exception. During December, the import from aloft into the lower stratosphere appears to be developing; thereafter the abundance of refractory aerosol inside the vortex reaches its highest levels in March. The correlations of refractory aerosol with N2O suggest that, apart from mean subsidence, diabatic dispersion inside the vortex significantly contributes to the transport of particles to the Arctic lower stratosphere. A measurement-based estimate of the total mass of refractory aerosol inside the vortex is provided for each campaign. Based on the derived increase of particle mass in the lower stratospheric vortex (100-67 hPa pressure altitude) by a factor of 4.5 between early and

  6. Number size distributions and seasonality of submicron particles in Europe 2008-2009

    Science.gov (United States)

    Asmi, A.; Wiedensohler, A.; Laj, P.; Fjaeraa, A.-M.; Sellegri, K.; Birmili, W.; Weingartner, E.; Baltensperger, U.; Zdimal, V.; Zikova, N.; Putaud, J.-P.; Marinoni, A.; Tunved, P.; Hansson, H.-C.; Fiebig, M.; Kivekäs, N.; Lihavainen, H.; Asmi, E.; Ulevicius, V.; Aalto, P. P.; Swietlicki, E.; Kristensson, A.; Mihalopoulos, N.; Kalivitis, N.; Kalapov, I.; Kiss, G.; de Leeuw, G.; Henzing, B.; Harrison, R. M.; Beddows, D.; O'Dowd, C.; Jennings, S. G.; Flentje, H.; Weinhold, K.; Meinhardt, F.; Ries, L.; Kulmala, M.

    2011-06-01

    Two years of harmonized aerosol number size distribution data from 24 European field monitoring sites have been analysed. The results give a comprehensive overview of the European near surface aerosol particle number concentrations and number size distributions between 30 and 500 nm of dry particle diameter. Spatial and temporal distribution of aerosols in the particle sizes most important for climate applications are presented. We also analyse the annual, weekly and diurnal cycles of the aerosol number concentrations, provide log-normal fitting parameters for median number size distributions, and give guidance notes for data users. Emphasis is placed on the usability of results within the aerosol modelling community. We also show that the aerosol number concentrations of Aitken and accumulation mode particles (with 100 nm dry diameter as a cut-off between modes) are related, although there is significant variation in the ratios of the modal number concentrations. Different aerosol and station types are distinguished from this data and this methodology has potential for further categorization of stations aerosol number size distribution types. The European submicron aerosol was divided into characteristic types: Central European aerosol, characterized by single mode median size distributions, unimodal number concentration histograms and low variability in CCN-sized aerosol number concentrations; Nordic aerosol with low number concentrations, although showing pronounced seasonal variation of especially Aitken mode particles; Mountain sites (altitude over 1000 m a.s.l.) with a strong seasonal cycle in aerosol number concentrations, high variability, and very low median number concentrations. Southern and Western European regions had fewer stations, which decreases the regional coverage of these results. Aerosol number concentrations over the Britain and Ireland had very high variance and there are indications of mixed air masses from several source regions; the

  7. Sub-micron particle number size distribution characteristics at two urban locations in Leicester

    Science.gov (United States)

    Hama, Sarkawt M. L.; Cordell, Rebecca L.; Kos, Gerard P. A.; Weijers, E. P.; Monks, Paul S.

    2017-09-01

    The particle number size distribution (PNSD) of atmospheric particles not only provides information about sources and atmospheric processing of particles, but also plays an important role in determining regional lung dose. Owing to the importance of PNSD in understanding particulate pollution two short-term campaigns (March-June 2014) measurements of sub-micron PNSD were conducted at two urban background locations in Leicester, UK. At the first site, Leicester Automatic Urban Rural Network (AURN), the mean number concentrations of nucleation, Aitken, accumulation modes, the total particles, equivalent black carbon (eBC) mass concentrations were 2002, 3258, 1576, 6837 # cm-3, 1.7 μg m-3, respectively, and at the second site, Brookfield (BF), were 1455, 2407, 874, 4737 # cm-3, 0.77 μg m-3, respectively. The total particle number was dominated by the nucleation and Aitken modes, with both consisting of 77%, and 81% of total number concentrations at AURN and BF sites, respectively. This behaviour could be attributed to primary emissions (traffic) of ultrafine particles and the temporal evolution of mixing layer. The size distribution at the AURN site shows bimodal distribution at 22 nm with a minor peak at 70 nm. The size distribution at BF site, however, exhibits unimodal distribution at 35 nm. This study has for the first time investigated the effect of Easter holiday on PNSD in UK. The temporal variation of PNSD demonstrated a good degree of correlation with traffic-related pollutants (NOX, and eBC at both sites). The meteorological conditions, also had an impact on the PNSD and eBC at both sites. During the measurement period, the frequency of NPF events was calculated to be 13.3%, and 22.2% at AURN and BF sites, respectively. The average value of formation and growth rates of nucleation mode particles were 1.3, and 1.17 cm-3 s-1 and 7.42, and 5.3 nm h-1 at AURN, and BF sites, respectively. It can suggested that aerosol particles in Leicester originate mainly

  8. Systematic Sub-Micron Na/Ca Banding in Orbulina universa and bilobata

    Science.gov (United States)

    Bonnin, E. A.; Zhu, Z.; Spero, H. J.; Hoenisch, B.; Russell, A. D.; Fehrenbacher, J. S.; Gagnon, A. C.

    2016-02-01

    Mg/Ca ratios in planktic foraminifera are used widely as a proxy for past sea-surface temperatures. However, over the last decade, it has become clear that these ratios are not constant throughout the shell. Instead these ratios vary systematically by several fold between day and night independent of temperature, a phenomenon that has yet to be explained mechanistically. Determining whether elements other than Mg also exhibit sub-micron banding is essential to properly interpret Me/Ca-based paleoproxies and could help constrain the mechanisms causing Me/Ca variability. Using time-of-flight secondary ion mass spectrometry (ToF-SIMS), an isotope mapping technique with a spatial resolution of roughly 200 nm, we discovered systematic Na/Ca banding in individuals of the symbiont-bearing planktic foraminifer Orbulina universa that had been cultured at constant temperature. Using stable-isotope time stamps, we show that this Na/Ca banding varies inversely with Mg/Ca, with high Na/Ca during the day and low Na/Ca at night for most individuals. Using a combination of analytical models and complementary instrumental techniques, we test whether these patterns can be explained by various ion transport processes. In addition to this Na/Ca banding pattern, there is a distinct region of both high Mg/Ca and high Na/Ca at the location of the primary organic membrane. This POM signature may be a useful way to map organic layers in foraminifera, a method we tested in bilobata, a rare morphotype of O. universa that develops a secondary sphere. Mapping Na/Ca and Mg/Ca in bilobata, we show that an additional organic layer is required during secondary sphere growth and that mineralization occurs over both spheres when this additional quasi-chamber forms. Applying ToF-SIMS and our new understanding of Na/Ca heterogeneity to bilobata is a first step towards connecting the extensive geochemical knowledge developed in O. universa to the multi-chambered species used in paleoceanography.

  9. Lack of Dependence of the Sizes of the Mesoscopic Protein Clusters on Electrostatics.

    Science.gov (United States)

    Vorontsova, Maria A; Chan, Ho Yin; Lubchenko, Vassiliy; Vekilov, Peter G

    2015-11-03

    Protein-rich clusters of steady submicron size and narrow size distribution exist in protein solutions in apparent violation of the classical laws of phase equilibrium. Even though they contain a minor fraction of the total protein, evidence suggests that they may serve as essential precursors for the nucleation of ordered solids such as crystals, sickle-cell hemoglobin polymers, and amyloid fibrils. The cluster formation mechanism remains elusive. We use the highly basic protein lysozyme at nearly neutral and lower pH as a model and explore the response of the cluster population to the electrostatic forces, which govern numerous biophysical phenomena, including crystallization and fibrillization. We tune the strength of intermolecular electrostatic forces by varying the solution ionic strength I and pH and find that despite the weaker repulsion at higher I and pH, the cluster size remains constant. Cluster responses to the presence of urea and ethanol demonstrate that cluster formation is controlled by hydrophobic interactions between the peptide backbones, exposed to the solvent after partial protein unfolding that may lead to transient protein oligomers. These findings reveal that the mechanism of the mesoscopic clusters is fundamentally different from those underlying the two main classes of ordered protein solid phases, crystals and amyloid fibrils, and partial unfolding of the protein chain may play a significant role. Copyright © 2015 Biophysical Society. Published by Elsevier Inc. All rights reserved.

  10. B3LYP study of water adsorption on cluster models of Pt(1 1 1), Pt(1 0 0) and Pt(1 1 0): Effect of applied electric field

    Energy Technology Data Exchange (ETDEWEB)

    Blanco, Raquel; Orts, Jose Manuel [Departamento de Quimica Fisica e Instituto Universitario de Electroquimica, Universidad de Alicante, Apartado 99, E-03080 Alicante (Spain)

    2008-11-01

    A density functional theory (DFT) study of the adsorption of a water molecule on Pt(1 1 1), Pt(1 0 0) and Pt(1 1 0) surfaces has been carried out using cluster models, at the B3LYP/LANL2DZ,6-311++G(d,p) level. The water molecule binds preferentially at the top site on Pt(1 1 1) and Pt(1 0 0) with adsorption energy around -27 kJ mol{sup -1}, and is oriented with the molecular plane nearly parallel to the metal surface and the H atoms pointing away from it. On Pt(1 1 0) a hollow site is preferred, with adsorption energy of -32 kJ mol{sup -1}. Potential energy barriers for the rotation around an axis normal to the surface have been estimated to be below 1 kJ mol{sup -1} for Pt(1 1 1) and Pt(1 0 0) when water is adsorbed on top. Upon application of an external electric field (inducing positive charge density on the metal) adsorbed water is additionally stabilized on the three surfaces, especially at the top adsorption site, and adsorption on Pt(1 1 1) and Pt(1 0 0) becomes more favoured than on Pt(1 1 0). Good agreement has been found between harmonic vibrational frequencies calculated at the B3LYP/LANL2DZ,6-311++G(d,p) level and experimental frequencies for adsorbed water monomers on Pt(h k l) surfaces. (author)

  11. Effects of post-véraison water deficit on 'Pinot noir' yield and nutrient status in leaves, clusters, and musts

    Science.gov (United States)

    ‘Pinot noir’ grapevines were grown in a pot-in-pot system using a red-hill-soil where volumetric soil water content ('v) was carefully controlled. Four-year-old vines were supplied with one of two irrigation regimes (wet or dry) between véraison and fruit maturity and the experiment was repeated ove...

  12. Separation of benzene from mixtures with water, methanol, ethanol, and acetone: highlighting hydrogen bonding and molecular clustering influences in CuBTC

    NARCIS (Netherlands)

    Gutiérrez-Sevillano, J.J.; Calero, S.; Krishna, R.

    2015-01-01

    Configurational-bias Monte Carlo (CBMC) simulations are used to establish the potential of CuBTC for separation of water/benzene, methanol/benzene, ethanol/benzene, and acetone/benzene mixtures. For operations under pore saturation conditions, the separations are in favor of molecules that partner

  13. A facility for using cluster research to study environmental problems

    Energy Technology Data Exchange (ETDEWEB)

    1991-11-01

    This report begins by describing the general application of cluster based research to environmental chemistry and the development of a Cluster Structure and Dynamics Research Facility (CSDRF). Next, four important areas of cluster research are described in more detail, including how they can impact environmental problems. These are: surface-supported clusters, water and contaminant interactions, time-resolved dynamic studies in clusters, and cluster structures and reactions. These facilities and equipment required for each area of research are then presented. The appendices contain workshop agenda and a listing of the researchers who participated in the workshop discussions that led to this report.

  14. Characteristics of liquid cluster ion beam for surface treatment

    OpenAIRE

    Ryuto, H.; Ozaki, R.; Kubo, Y.; Takeuchi, M.; Takaoka, G. H.

    2010-01-01

    A liquid cluster ion source, which is an ion source for the cluster beams produced with liquid materials, has been developed for the surface treatment of solid materials. The electrodes were designed for increasing the cluster beam intensity by a computer simulation of beam trajectories. The peaks of the cluster size distributions of the water and ethanol cluster ion beams of 3 atm vapor pressure were approximately at 2.4×103 and 1.6×103 molecules, respectively. The cluster size distributions...

  15. Submicron Particles during Macro- and Micro-Weldings Procedures in Industrial Indoor Environments and Health Implications for Welding Operators

    Directory of Open Access Journals (Sweden)

    Pasquale Avino

    2015-06-01

    Full Text Available One of the emerging risks in the engineering and electronic industries is the exposure of workers to ultrafine particles during (micro-welding operations, i.e., processes used for joining two metal parts heated locally, which constitute the base metal, with or without addition of another metal which is the filler metal, melted between the edges to be joined. The process is accompanied by formation of metallic fumes arising from the molten metal as well as by the emission of metal fumes of variable composition depending on the alloys welded and fused. The aim of this paper is to investigate the number, concentration and size distribution of submicron particles produced by (micro-welding processes. Particle number size distribution is continuously measured during (micro-welding operations by means of two instruments, i.e., Fast Mobility Particle Sizer and Nanoparticle Surface Area Monitor. The temporal variation of the particle number size distribution across the peaks evidences the strong and fast-evolving contribution of nucleation mode particles: peak values are maintained for less than 10 s. The implication of such contribution on human health is linked to the high deposition efficiency of submicronic particles in the alveolar interstitial region of the human respiratory system, where gas exchange occurs.

  16. Optically and acoustically triggerable sub-micron phase-change contrast agents for enhanced photoacoustic and ultrasound imaging

    Directory of Open Access Journals (Sweden)

    Shengtao Lin

    2017-06-01

    Full Text Available We demonstrate a versatile phase-change sub-micron contrast agent providing three modes of contrast enhancement: 1 photoacoustic imaging contrast, 2 ultrasound contrast with optical activation, and 3 ultrasound contrast with acoustic activation. This agent, which we name ‘Cy-droplet’, has the following novel features. It comprises a highly volatile perfluorocarbon for easy versatile activation, and a near-infrared optically absorbing dye chosen to absorb light at a wavelength with good tissue penetration. It is manufactured via a ‘microbubble condensation’ method. The phase-transition of Cy-droplets can be optically triggered by pulsed-laser illumination, inducing photoacoustic signal and forming stable gas bubbles that are visible with echo-ultrasound in situ. Alternatively, Cy-droplets can be converted to microbubble contrast agents upon acoustic activation with clinical ultrasound. Potentially all modes offer extravascular contrast enhancement because of the sub-micron initial size. Such versatility of acoustic and optical ‘triggerability’ can potentially improve multi-modality imaging, molecularly targeted imaging and controlled drug release.

  17. Large-scale self-assembly of uniform submicron silver sulfide material driven by precise pressure control

    Science.gov (United States)

    Qi, Juanjuan; Chen, Ke; Zhang, Shuhao; Yang, Yun; Guo, Lin; Yang, Shihe

    2017-03-01

    The controllable self-assembly of nanosized building blocks into larger specific structures can provide an efficient method of synthesizing novel materials with excellent properties. The self-assembly of nanocrystals by assisted means is becoming an extremely active area of research, because it provides a method of producing large-scale advanced functional materials with potential applications in the areas of energy, electronics, optics, and biologics. In this study, we applied an efficient strategy, namely, the use of ‘pressure control’ to the assembly of silver sulfide (Ag2S) nanospheres with a diameter of approximately 33 nm into large-scale, uniform Ag2S sub-microspheres with a size of about 0.33 μm. More importantly, this strategy realizes the online control of the overall reaction system, including the pressure, reaction time, and temperature, and could also be used to easily fabricate other functional materials on an industrial scale. Moreover, the thermodynamics and kinetics parameters for the thermal decomposition of silver diethyldithiocarbamate (Ag(DDTC)) are also investigated to explore the formation mechanism of the Ag2S nanosized building blocks which can be assembled into uniform sub-micron scale architecture. As a method of producing sub-micron Ag2S particles by means of the pressure-controlled self-assembly of nanoparticles, we foresee this strategy being an efficient and universally applicable option for constructing other new building blocks and assembling novel and large functional micromaterials on an industrial scale.

  18. High-Q AlAs/GaAs adiabatic micropillar cavities with submicron diameters for cQED experiments

    DEFF Research Database (Denmark)

    Lermer, M.; Gregersen, Niels; Dunzer, F.

    stringent requirements to the design and the processing of the micropillars which show a drastic decrease of the Q factor in the low diameter limit due to sidewall scattering losses and mode mismatch. Indeed, these effects limit the Q factor to ~2,000 in the submicron diameter range for a standard...... microcavity design [1, 2]. To overcome the trade-off between high Q and low Vmode, we designed and implemented a novel adiabatic AlAs/GaAs cavity design (MC1) with 3 taper segments (Fig. 1 (a)) as it was suggested by Zhang et al. for SiO2/TiO2 micropillar cavities [3]. Comparative measurements of the Q factor...... were performed between a standard one-λ microcavity structure (MC2) and MC1 for pillars with diameters ranging from 0.70 μm to 1.50 μm (Fig. 1 (b; bottom)). As can be seen in Fig. 1(b) MC1 shows significantly higher Q-factors exceeding 10.000 in the submicron diameter range due to the adiabatic cavity...

  19. A Novel Inlet System for On-line Chemical Analysis of Semi-Volatile Submicron Particulate Matter

    Science.gov (United States)

    Wisthaler, A.; Eichler, P.; Müller, M.; D'anna, B.

    2014-12-01

    We herein present the concept of a novel modular inlet system that allows using gas-phase analyzers for on-line chemical characterization of semi-volatile submicron particles. The "Chemical analysis of aerosol on-line" (CHARON) inlet consists of a gas-phase denuder for stripping off gas-phase analytes, an aerodynamic lens for particle enrichment in the sampling flow and a thermo-desorption unit for particle volatilization prior to chemical analysis. We coupled the CHARON inlet to a proton-transfer-reaction time-of-flight mass spectrometer (PTR-ToF-MS) which quantitatively detects most organic analytes and ammonia. The combined set-up measures submicron organic and ammonium nitrate/sulfate particles online. Proof-of-principle studies were carried out for demonstrating the analytical power of the new set-up in analyzing primarily emitted and secondarily generated particles. A promising future application is the study of the partitioning of organic compounds between the gas and the particulate phase.

  20. Optically and acoustically triggerable sub-micron phase-change contrast agents for enhanced photoacoustic and ultrasound imaging.

    Science.gov (United States)

    Lin, Shengtao; Shah, Anant; Hernández-Gil, Javier; Stanziola, Antonio; Harriss, Bethany I; Matsunaga, Terry O; Long, Nicholas; Bamber, Jeffrey; Tang, Meng-Xing

    2017-06-01

    We demonstrate a versatile phase-change sub-micron contrast agent providing three modes of contrast enhancement: 1) photoacoustic imaging contrast, 2) ultrasound contrast with optical activation, and 3) ultrasound contrast with acoustic activation. This agent, which we name 'Cy-droplet', has the following novel features. It comprises a highly volatile perfluorocarbon for easy versatile activation, and a near-infrared optically absorbing dye chosen to absorb light at a wavelength with good tissue penetration. It is manufactured via a 'microbubble condensation' method. The phase-transition of Cy-droplets can be optically triggered by pulsed-laser illumination, inducing photoacoustic signal and forming stable gas bubbles that are visible with echo-ultrasound in situ . Alternatively, Cy-droplets can be converted to microbubble contrast agents upon acoustic activation with clinical ultrasound. Potentially all modes offer extravascular contrast enhancement because of the sub-micron initial size. Such versatility of acoustic and optical 'triggerability' can potentially improve multi-modality imaging, molecularly targeted imaging and controlled drug release.

  1. X-ray imaging with sub-micron resolution using large-area photon counting detectors Timepix

    Science.gov (United States)

    Dudak, J.; Karch, J.; Holcova, K.; Zemlicka, J.

    2017-12-01

    As X-ray micro-CT became a popular tool for scientific purposes a number of commercially available CT systems have emerged on the market. Micro-CT systems have, therefore, become widely accessible and the number of research laboratories using them constantly increases. However, even when CT scans with spatial resolution of several micrometers can be performed routinely, data acquisition with sub-micron precision remains a complicated task. Issues come mostly from prolongation of the scan time inevitably connected with the use of nano-focus X-ray sources. Long exposure time increases the noise level in the CT projections. Furthermore, considering the sub-micron resolution even effects like source-spot drift, rotation stage wobble or thermal expansion become significant and can negatively affect the data. The use of dark-current free photon counting detectors as X-ray cameras for such applications can limit the issue of increased image noise in the data, however the mechanical stability of the whole system still remains a problem and has to be considered. In this work we evaluate the performance of a micro-CT system equipped with nano-focus X-ray tube and a large area photon counting detector Timepix for scans with effective pixel size bellow one micrometer.

  2. Effects of chemical composition and mixing state on size-resolved hygroscopicity and cloud condensation nuclei activity of submicron aerosols at a suburban site in northern Japan in summer

    Science.gov (United States)

    Müller, Astrid; Miyazaki, Yuzo; Aggarwal, Shankar G.; Kitamori, Yasuyuki; Boreddy, Suresh K. R.; Kawamura, Kimitaka

    2017-09-01

    Ambient hygroscopic properties, numbers of size-segregated cloud condensation nuclei (CCN) at different supersaturations (0.1%-0.8%), and the chemical composition of submicron particles were simultaneously measured at a suburban site in northern Japan in summer. Two distinct periods with different growth factors (GF), CCN activation diameters, and chemical compositions were observed. The data suggest that internally mixed sulfate aerosols dominated the accumulation size mode in relatively aged aerosols during the first period, whereas particles observed during the latter periods showed external mixing dominated by organics, which was linked to low hygroscopicity and CCN activity. In particular, the higher loading of water-soluble organic matter (WSOM; 60% of OM by mass) with increased WSOM/sulfate ratios corresponded to a low hygroscopicity parameter derived from the CCN measurement (κCCN = 0.15 ± 0.02) at a dry diameter (Ddry) of 146 nm. The results suggest that WSOM, likely dominated by the influence of biogenic sources, contributed to reducing the hygroscopicity and CCN activation at this particle size. Temporal variations in the number concentrations for low GF mode at Ddry = 49.6 nm were similar to those in the elemental carbon (EC) concentration, suggesting that EC contributed to reducing hygroscopicity at this smaller size. Our results suggest that chemical composition and mixing state are important factors controlling the hygroscopicity and CCN activation of submicron particles. These results provide useful data sets of size-resolved subsaturated and supersaturated hygroscopicity and highlight the importance of the abundance of OM relative to sulfate in predicting the effects on climate change.

  3. What Makes Clusters Decline?

    DEFF Research Database (Denmark)

    Østergaard, Christian Richter; Park, Eun Kyung

    2015-01-01

    Most studies on regional clusters focus on identifying factors and processes that make clusters grow. However, sometimes technologies and market conditions suddenly shift, and clusters decline. This paper analyses the process of decline of the wireless communication cluster in Denmark....... The longitudinal study on the high-tech cluster reveals that technological lock-in and exit of key firms have contributed to decline. Entrepreneurship has a positive effect on the cluster’s adaptive capabilities, while multinational companies have contradicting effects by bringing in new resources to the cluster...

  4. Stable prenucleation calcium carbonate clusters

    OpenAIRE

    Gebauer, Denis; Völkel, Antje; Cölfen, Helmut

    2008-01-01

    Calcium carbonate forms scales, geological deposits, biominerals, and ocean sediments. Huge amounts of carbon dioxide are retained as carbonate ions, and calcium ions represent a major contribution to water hardness. Despite its relevance, little is known about the precipitation mechanism of calcium carbonate, and specified complex crystal structures challenge the classical view on nucleation considering the formation of metastable ion clusters. We demonstrate that dissolved calcium carbonate...

  5. Comprehensive cluster analysis with Transitivity Clustering.

    Science.gov (United States)

    Wittkop, Tobias; Emig, Dorothea; Truss, Anke; Albrecht, Mario; Böcker, Sebastian; Baumbach, Jan

    2011-03-01

    Transitivity Clustering is a method for the partitioning of biological data into groups of similar objects, such as genes, for instance. It provides integrated access to various functions addressing each step of a typical cluster analysis. To facilitate this, Transitivity Clustering is accessible online and offers three user-friendly interfaces: a powerful stand-alone version, a web interface, and a collection of Cytoscape plug-ins. In this paper, we describe three major workflows: (i) protein (super)family detection with Cytoscape, (ii) protein homology detection with incomplete gold standards and (iii) clustering of gene expression data. This protocol guides the user through the most important features of Transitivity Clustering and takes ∼1 h to complete.

  6. Two new polyoxovanadate clusters templated through cysteamine

    Indian Academy of Sciences (India)

    Unknown

    Next two steps correspond to the loss of organic and further weight loss corresponds to the degradation of decavanadate cluster. In 2, the first step corresponds to the weight loss of six water molecules followed by next three steps showing the loss of four water molecules and organic respectively. Further steps correspond to ...

  7. Fast Constrained Spectral Clustering and Cluster Ensemble with Random Projection

    National Research Council Canada - National Science Library

    Wenfen Liu; Mao Ye; Jianghong Wei; Xuexian Hu

    2017-01-01

    Constrained spectral clustering (CSC) method can greatly improve the clustering accuracy with the incorporation of constraint information into spectral clustering and thus has been paid academic attention widely...

  8. A gas aggregation source for the production of heterogeneous molecular clusters

    Science.gov (United States)

    Braud, I.; Zamith, S.; L'Hermite, J.-M.

    2017-04-01

    We present the design of a versatile gas aggregation source that allows producing molecular beams of charged clusters containing a controlled amount of chosen impurities. Several examples of clusters production using this source characterized by time of flight mass spectrometry are presented here. We demonstrate the source ability to produce homogeneous clusters, such as pure protonated water and alcohol clusters, as well as inhomogeneous ones such as water clusters containing a few units of uracil, glycine, sulfuric acid, or pyrene.

  9. Clustering high dimensional data

    DEFF Research Database (Denmark)

    Assent, Ira

    2012-01-01

    High-dimensional data, i.e., data described by a large number of attributes, pose specific challenges to clustering. The so-called ‘curse of dimensionality’, coined originally to describe the general increase in complexity of various computational problems as dimensionality increases, is known...... for clustering are required. Consequently, recent research has focused on developing techniques and clustering algorithms specifically for high-dimensional data. Still, open research issues remain. Clustering is a data mining task devoted to the automatic grouping of data based on mutual similarity. Each cluster...... groups objects that are similar to one another, whereas dissimilar objects are assigned to different clusters, possibly separating out noise. In this manner, clusters describe the data structure in an unsupervised manner, i.e., without the need for class labels. A number of clustering paradigms exist...

  10. Submicron-resolution photoacoustic microscopy of endogenous light-absorbing biomolecules

    Science.gov (United States)

    Zhang, Chi

    Photoacoustic imaging in biomedicine has the unique advantage of probing endogenous light absorbers at various length scales with a 100% relative sensitivity. Among the several modalities of photoacoustic imaging, optical-resolution photoacoustic microscopy (OR-PAM) can achieve high spatial resolution, on the order of optical wavelength, at targets fluorescent markers, label-free PAM avoids the major concerns that the fluorescent labeling probes may disturb the function of biomolecules and may have an insufficient density. This dissertation aims to advance label-free OR-PAM to the subcellular scale. The first part of this dissertation describes the technological advancement of PAM yielding high spatial resolution in 3D. The lateral resolution was improved by using optical objectives with high numerical apertures for optical focusing. The axial resolution was improved by using broadband ultrasonic transducers for ultrasound detection. We achieved 220 nm lateral resolution in transmission mode, 0.43 microm lateral resolution in reflection mode, 7.6 microm axial resolution in normal tissue, and 5.8 microm axial resolution with silicone oil immersion/injection. The achieved lateral resolution and axial resolution were the finest reported at the time. With high-resolution in 3D, PAM was demonstrated to resolve cellular and subcellular structures in vivo, such as red blood cells and melanosomes in melanoma cells. Compared with previous PAM systems, our high-resolution PAM could resolve capillaries in mouse ears more clearly. As an example application, we demonstrated intracellular temperature imaging, assisted by fluorescence signal detection, with sub-degree temperature resolution and sub-micron lateral resolution. The second part of this dissertation describes the exploration of endogenous light-absorbing biomolecules for PAM. We demonstrated cytochromes and myoglobin as new absorption contrasts for PAM and identified the corresponding optimal wavelengths for imaging

  11. Impact-disrupted gunshot residue: A sub-micron analysis using a novel collection protocol

    Directory of Open Access Journals (Sweden)

    V. Spathis

    2017-06-01

    Full Text Available The analysis of gunshot residue (GSR has played an integral role within the legal system in relation to shooting cases. With a characteristic elemental composition of lead, antimony, barium, and a typically discriminative spheroidal morphology, the presence and distribution of GSR can aid in firearm investigations. In this experiment, three shots of low velocity rim-fire ammunition were fired over polished silicon collection substrates placed at six intervals over a 100 cm range. The samples were analysed using a Field Emission Gun Scanning Electron Microscope (FEG-SEM in conjunction with an X-flash Energy Dispersive X-ray (EDX detector, allowing for GSR particle analyses of composition and structure at the sub-micron level. The results of this experiment indicate that although classic spheroidal particles are present consistently throughout the entire range of samples their sizes vary significantly, and at certain distances from the firearm particles with an irregular morphology were discerned, forming “impact-disrupted” GSR particles, henceforth colloquially referred to as “splats”. Upon further analysis, trends with regards to the formation of these splat particles were distinguished. An increase in splat frequency was observed starting at 10 cm from the firearm, with 147 mm−2 splat density, reaching a maximal flux at 40 cm (451 mm−2, followed by a gradual decrease to the maximum range sampled. Moreover, the structural morphology of the splats changes throughout the sampling range. At the distances closest to the firearm, molten-looking particles were formed, demonstrating the metallic residues were in a liquid state when their flight path was disrupted. However, at increased distances-primarily where the discharge plume was at maximum dispersion and moving away from the firearm, the residues have had time to cool in-fight resulting in semi-congealed and solid particles that subsequently disrupted upon impact, forming more

  12. Cathepsin K-targeted sub-micron particles for regenerative repair of vascular elastic matrix.

    Science.gov (United States)

    Jennewine, Brenton; Fox, Jonathan; Ramamurthi, Anand

    2017-04-01

    Abdominal Aortic Aneurysms (AAA) involve slow dilation and weakening of the aortic wall due to breakdown of structural matrix components, such as elastic fibers by chronically overexpressed matrix metalloproteinases (MMPs), primarily, MMPs-2 and -9. Auto-regenerative repair of disrupted elastic fibers by smooth muscle cells (SMCs) at the AAA site is intrinsically poor and together with chronic proteolysis prevents restoration of elastin homeostasis, necessary to enable AAA growth arrest or regression to a healthy state. Oral doxycycline (DOX) therapy can inhibit MMPs to slow AAA growth, but has systemwide side-effects and inhibits new elastin deposition within AAA tissue, diminishing prospects for restoring elastin homeostasis preventing the arrest/regression of AAA growth. We have thus developed cationic amphiphile (DMAB)-modified submicron particles (SMPs) that uniquely exhibit pro-elastogenic and anti-proteolytic properties, separate from similar effects of the encapsulated drug. These SMPs can enable sustained, low dose DOX delivery within AAA tissue to augment elastin regenerative repair. To provide greater specificity of SMP targeting, we have conjugated the DOX-SMP surface with an antibody against cathepsin K, a lysosomal protease that is highly overexpressed within AAA tissue. We have determined conditions for efficient cathepsin K Ab conjugation onto the SMPs, improved SMP binding to aneurysmal SMCs in culture and to injured vessel walls ex vivo, conjugation did not affect DOX release from the SMPs, and improved pro-elastogenic and anti-proteolytic effects due to the SMPs likely due to their increased proximity to cells via binding. Our study results suggest that cathepsin K Ab conjugation is a useful targeting modality for our pro-regenerative SMPs. Future studies will investigate SMP retention and biodistribution following targeting to induced AAAs in rat models through intravenous or catheter-based aortal infusion and thereafter their efficacy for

  13. Volatility measurement of atmospheric submicron aerosols in an urban atmosphere in southern China

    Directory of Open Access Journals (Sweden)

    L.-M. Cao

    2018-02-01

    Full Text Available Aerosol pollution has been a very serious environmental problem in China for many years. The volatility of aerosols can affect the distribution of compounds in the gas and aerosol phases, the atmospheric fates of the corresponding components, and the measurement of the concentration of aerosols. Compared to the characterization of chemical composition, few studies have focused on the volatility of aerosols in China. In this study, a thermodenuder aerosol mass spectrometer (TD-AMS system was deployed to study the volatility of non-refractory submicron particulate matter (PM1 species during winter in Shenzhen. To our knowledge, this paper is the first report of the volatilities of aerosol chemical components based on a TD-AMS system in China. The average PM1 mass concentration during the experiment was 42.7±20.1 µg m−3, with organic aerosol (OA being the most abundant component (43.2 % of the total mass. The volatility of chemical species measured by the AMS varied, with nitrate showing the highest volatility, with a mass fraction remaining (MFR of 0.57 at 50 °C. Organics showed semi-volatile characteristics (the MFR was 0.88 at 50 °C, and the volatility had a relatively linear correlation with the TD temperature (from the ambient temperature to 200 °C, with an evaporation rate of 0.45 % °C−1. Five subtypes of OA were resolved from total OA using positive matrix factorization (PMF for data obtained under both ambient temperature and high temperatures through the TD, including a hydrocarbon-like OA (HOA, accounting for 13.5 %, a cooking OA (COA, 20.6 %, a biomass-burning OA (BBOA, 8.9 %, and two oxygenated OAs (OOAs: a less-oxidized OOA (LO-OOA, 39.1 % and a more-oxidized OOA (MO-OOA, 17.9 %. Different OA factors presented different volatilities, and the volatility sequence of the OA factors at 50 °C was HOA (MFR of 0.56  >  LO-OOA (0.70  >  COA (0.85  ≈  BBOA (0.87

  14. Kinetics of membrane damage to high (HNA) and low (LNA) nucleic acid bacterial clusters in drinking water by ozone, chlorine, chlorine dioxide, monochloramine, ferrate(VI), and permanganate.

    Science.gov (United States)

    Ramseier, Maaike K; von Gunten, Urs; Freihofer, Pietro; Hammes, Frederik

    2011-01-01

    Drinking water was treated with ozone, chlorine, chlorine dioxide, monochloramine, ferrate(VI), and permanganate to investigate the kinetics of membrane damage of native drinking water bacterial cells. Membrane damage was measured by flow cytometry using a combination of SYBR Green I and propidium iodide (SGI+PI) staining as indicator for cells with permeabilized membranes and SGI alone to measure total cell concentration. SGI+PI staining revealed that the cells were permeabilized upon relatively low oxidant exposures of all tested oxidants without a detectable lag phase. However, only ozonation resulted in a decrease of the total cell concentrations for the investigated reaction times. Rate constants for the membrane damage reaction varied over seven orders of magnitude in the following order: ozone > chlorine > chlorine dioxide ≈ ferrate > permanganate > chloramine. The rate constants were compared to literature data and were in general smaller than previously measured rate constants. This confirmed that membrane integrity is a conservative and therefore safe parameter for disinfection control. Interestingly, the cell membranes of high nucleic acid (HNA) content bacteria were damaged much faster than those of low nucleic acid (LNA) content bacteria during treatment with chlorine dioxide and permanganate. However, only small differences were observed during treatment with chlorine and chloramine, and no difference was observed for ferrate treatment. Based on the different reactivity of these oxidants it was suggested that HNA and LNA bacterial cell membranes have a different chemical constitution. Copyright © 2010 Elsevier Ltd. All rights reserved.

  15. Pulsars in Globular Clusters

    OpenAIRE

    Camilo, Fernando; Rasio, Frederic A.

    2005-01-01

    More than 100 radio pulsars have been detected in 24 globular clusters. The largest observed samples are in Terzan 5 and 47 Tucanae, which together contain 45 pulsars. Accurate timing solutions, including positions in the cluster, are known for many of these pulsars. Here we provide an observational overview of some properties of pulsars in globular clusters, as well as properties of the globular clusters with detected pulsars. The many recent detections also provide a new opportunity to re-e...

  16. Cluster Physics with Merging Galaxy Clusters

    Directory of Open Access Journals (Sweden)

    Sandor M. Molnar

    2016-02-01

    Full Text Available Collisions between galaxy clusters provide a unique opportunity to study matter in a parameter space which cannot be explored in our laboratories on Earth. In the standard LCDM model, where the total density is dominated by the cosmological constant ($Lambda$ and the matter density by cold dark matter (CDM, structure formation is hierarchical, and clusters grow mostly by merging.Mergers of two massive clusters are the most energetic events in the universe after the Big Bang,hence they provide a unique laboratory to study cluster physics.The two main mass components in clusters behave differently during collisions:the dark matter is nearly collisionless, responding only to gravity, while the gas is subject to pressure forces and dissipation, and shocks and turbulenceare developed during collisions. In the present contribution we review the different methods used to derive the physical properties of merging clusters. Different physical processes leave their signatures on different wavelengths, thusour review is based on a multifrequency analysis. In principle, the best way to analyze multifrequency observations of merging clustersis to model them using N-body/HYDRO numerical simulations. We discuss the results of such detailed analyses.New high spatial and spectral resolution ground and space based telescopeswill come online in the near future. Motivated by these new opportunities,we briefly discuss methods which will be feasible in the near future in studying merging clusters.

  17. Clustering of Galaxy Clusters at Intermediate Redshifts

    Science.gov (United States)

    Postman, Marc; Lauer, Tod R.; Oegerle, William

    2001-02-01

    We propose to continue a redshift survey of 141 objectively selected galaxy clusters to measure their clustering properties and constrain models of the formation of structure in the universe. This is the first redshift survey to probe cluster correlations on comoving scales of ~ 50h_75^-1 Mpc at z ~ 0.5 and will thus provide an original and important constraint on the evolution of large-scale structure. The cluster sample comes from our deep (I_AB ≤ 24), contiguous 16 deg^2 I-band KPNO 4-m survey. The proposed observations distinguish themselves from other ongoing distant cluster redshift work in that this survey will be able to provide meaningful constraints on the large-scale spatial distribution of moderate redshift clusters owing to the large angular area and contiguous geometry of the parent survey. The availability of the HET/LRS provides a highly efficient solution to the acquisition of redshifts for the 80 cluster candidates with 0.6 ≤ z_est ≤ 0.7. The systems with z_est > 0.6 are needed to assure complete sampling of the cluster population at z_obs ~ 0.5. The survey declination (52+/-2°) and observational strategy are extremely well-suited to the initial capabilities and queue observing mode of the HET. The 4m/RCSP is well suited to completing the survey of the z_est data. This survey began using the KPNO 4m to obtain redshifts for the 0.3 ≤ z_est < 0.6 sample. So far, we have observed 31 clusters and we're presently ~25% complete with the z_est < 0.6 observations (75% complete for z_est < 0.4). We have discovered at least 2 superclusters at z=0.23 and z=0.50.

  18. Marketing research cluster analysis

    Directory of Open Access Journals (Sweden)

    Marić Nebojša

    2002-01-01

    Full Text Available One area of applications of cluster analysis in marketing is identification of groups of cities and towns with similar demographic profiles. This paper considers main aspects of cluster analysis by an example of clustering 12 cities with the use of Minitab software.

  19. The Durban Auto Cluster

    DEFF Research Database (Denmark)

    Lorentzen, Jochen; Robbins, Glen; Barnes, Justin

    2004-01-01

    The paper describes the formation of the Durban Auto Cluster in the context of trade liberalization. It argues that the improvement of operational competitiveness of firms in the cluster is prominently due to joint action. It tests this proposition by comparing the gains from cluster activities...

  20. Cosmology with cluster surveys

    Indian Academy of Sciences (India)

    Surveys of clusters of galaxies provide us with a powerful probe of the density and nature of the dark energy. The red-shift distribution of detected clusters is highly sensitive to the dark energy equation of state parameter . Upcoming Sunyaev–Zel'dovich (SZ) surveys would provide us large yields of clusters to very high ...

  1. Cosmology with cluster surveys

    Indian Academy of Sciences (India)

    Cosmology with cluster surveys. SUBHABRATA MAJUMDAR. CITA, University of Toronto, Toronto, ON, M5S 3H8, Canada. E-mail: subha@cita.utoronto.ca. Abstract. Surveys of clusters of galaxies provide us with a powerful probe of the den- sity and nature of the dark energy. The red-shift distribution of detected clusters is.

  2. Formation of stellar clusters

    Science.gov (United States)

    Smilgys, Romas; Bonnell, Ian A.

    2017-12-01

    We investigate the triggering of star formation and the formation of stellar clusters in molecular clouds which form as the interstellar medium passes through spiral shocks. The spiral shock compresses gas into an ∼100 pc long main star formation ridge, where clusters form every 5-10 pc along the merger ridge. We use a gravitational potential-based cluster finding algorithm, which extracts individual clusters, calculates their physical properties and traces cluster evolution over multiple time-steps. Final cluster masses at the end of simulation range between 1000 and 30 000 M⊙ with their characteristic half-mass radii between 0.1 and 2 pc. These clusters form by gathering material from 10-20 pc size scales. Clusters also show a mass-specific angular momentum relation, where more massive clusters have larger specific angular momentum due to the larger size scales, and hence angular momentum from which they gather their mass. The evolution shows that more massive clusters experience hierarchical merging process, which increases stellar age spreads up to 2-3 Myr. Less massive clusters appear to grow by gathering nearby recently formed sinks, while more massive clusters with their large global gravitational potentials are increasing their mass growth from gas accretion.

  3. Relational aspects of clusters

    DEFF Research Database (Denmark)

    Gjerding, Allan Næs

    The present paper is the first preliminary account of a project being planned for 2013, focussing on the development of the biomedico cluster in North Denmark. The project focusses on the relational capabilities of the cluster in terms of a number of organizational roles which are argued...... to be necessary for the development and growth of the upcoming cluster in question....

  4. Structures of Mn clusters

    Indian Academy of Sciences (India)

    Abstract. The geometries of several Mn clusters in the size range Mn13–Mn23 are studied via the generalized gradient approximation to density functional theory. For the 13- and 19-atom clusters, the icosahedral structures are found to be most stable, while for the 15-atom cluster, the bcc structure is more favoured.

  5. Structures of Mn clusters

    Indian Academy of Sciences (India)

    Unknown

    Abstract. The geometries of several Mn clusters in the size range Mn13–Mn23 are studied via the generalized gradient approximation to density functional theory. For the 13- and 19-atom clusters, the icosahedral struc- tures are found to be most stable, while for the 15-atom cluster, the bcc structure is more favoured.

  6. Optimal geometries and harmonic vibrational frequencies of the global minima of water clusters (H2O)n, n = 2-6, and several hexamer local minima at the CCSD(T) level of theory

    Science.gov (United States)

    Miliordos, Evangelos; Aprà, Edoardo; Xantheas, Sotiris S.

    2013-09-01

    We report the first optimum geometries and harmonic vibrational frequencies for the ring pentamer and several water hexamer (prism, cage, cyclic and two book) at the coupled-cluster including single, double, and full perturbative triple excitations (CCSD(T))/aug-cc-pVDZ level of theory. All five examined hexamer isomer minima previously reported by Møller-Plesset perturbation theory (MP2) are also minima on the CCSD(T) potential energy surface (PES). In addition, all CCSD(T) minimum energy structures for the n = 2-6 cluster isomers are quite close to the ones previously obtained by MP2 on the respective PESs, as confirmed by a modified Procrustes analysis that quantifies the difference between any two cluster geometries. The CCSD(T) results confirm the cooperative effect of the homodromic ring networks (systematic contraction of the nearest-neighbor (nn) intermolecular separations with cluster size) previously reported by MP2, albeit with O-O distances shorter by ˜0.02 Å, indicating that MP2 overcorrects this effect. The harmonic frequencies at the minimum geometries were obtained by the double differentiation of the CCSD(T) energy using an efficient scheme based on internal coordinates that reduces the number of required single point energy evaluations by ˜15% when compared to the corresponding double differentiation using Cartesian coordinates. Negligible differences between MP2 and CCSD(T) frequencies are found for the librational modes, while uniform increases of ˜15 and ˜25 cm-1 are observed for the bending and "free" OH harmonic frequencies. The largest differences between CCSD(T) and MP2 are observed for the harmonic hydrogen bonded frequencies, for which the former produces larger absolute values than the latter. Their CCSD(T) redshifts from the monomer values (Δω) are smaller than the MP2 ones, due to the fact that CCSD(T) produces shorter elongations (ΔR) of the respective hydrogen bonded OH lengths from the monomer value with respect to MP2

  7. Approximate inclusion of triple excitations in combined coupled cluster/molecular mechanics: Calculations of electronic excitation energies in solution for acrolein, water, formamide, and n-methylacetamide

    DEFF Research Database (Denmark)

    Sneskov, Kristian; Gras, Eduard Matito; Kongsted, Jacob

    2010-01-01

    Electronic excitation energies are often significantly affected by perturbing surroundings such as, for example, solvent molecules. Correspondingly, for an accurate comparison between theory and experiment, the inclusion of solvent effects in high-level theoretical predictions is important. Here,...... as liquid water, demonstrating how a systematic inclusion of many different effects leads to good agreement with experimental values. In doing so we also illustrate the theoretical challenges involved when investigating UV properties of solvated molecules....... and a solvent described by polarizable MM methods. The CCSDR(3)/MM includes triples effects in a computational tractable noniterative fashion. The resulting approach allows for both high-accuracy inclusion of triples effects and inclusion of solute−solvent interactions with polarization effects, as well...

  8. Investigation of the enhanced spatial density of submicron lunar ejecta between L values 1.2 and 3.0 in the earth's magnetosphere: Theory

    Science.gov (United States)

    Alexander, W. M.; Tanner, W. G.; Goad, H. S.

    1987-01-01

    Initial results from the measurement conducted by the dust particle experiment on the lunar orbiting satellite Lunar Explorer 35 (LE 35) were reported with the data interpreted as indicating that the moon is a significant source of micrometeroids. Primary sporadic and stream meteoroids impacting the surface of the moon at hypervelocity was proposed as the source of micron and submicron particles that leave the lunar craters with velocities sufficient to escape the moon's gravitational sphere of influence. No enhanced flux of lunar ejecta with masses greater than a nanogram was detected by LE 35 or the Lunar Orbiters. Hypervelocity meteoroid simulation experiments concentrating on ejecta production combined with extensive analyses of the orbital dynamics of micron and submicron lunar ejecta in selenocentric, cislunar, and geocentric space have shown that a pulse of these lunar ejecta, with a time correlation relative to the position of the moon relative to the earth, intercepts the earth's magnetopause surface (EMPs). As shown, a strong reason exists for expecting a significant enhancement of submicron dust particles in the region of the magnetosphere between L values of 1.2 and 3.0. This is the basis for the proposal of a series of experiments to investigate the enhancement or even trapping of submicron lunar ejecta in this region. The subsequent interaction of this mass with the upper-lower atmosphere of the earth and possible geophysical effects can then be studied.

  9. Effects of brief and intermediate exposures to sulfate submicron aerosols and sulfate injections on cardiopulmonary function of dogs and tracheal mucous velocity of sheep

    Energy Technology Data Exchange (ETDEWEB)

    Sackner, M.A. (Mount Sinai Medical Center, Miami Beach, FL); Dougherty, R.L.; Chapman, G.A.; Cipley, J.; Perez, D.; Kwoka, M.; Reinhart, M.; Brito, M.; Schreck, R.

    1981-06-01

    Pulmonary mechanics of anesthetized dogs were not changed or were minimally altered by breathing the following compounds as submicron aerosols in concentrations up to 17.3 mg/m/sup 3/ for 7.5 min: (1) sodium chloride (as a control), (2) sodium sulfate, (3) ammonium sulfate, (4) zinc sulfate, (5) zinc ammonium sulfate, (6) ammonium bisulfate, (7) aluminum sulfate, (8) manganese sulfate, (9) nickel sulfate, (10) copper sulfate, (11) ferrous fulfate, and (12) ferric sulfate. Submicron aerosols of these compounds in concentrations of 4.1 to 8.8 mg/m/sup 3/, administered for 4 h to anesthetized dogs, did not affect mechanics of breathing, hemodynamics, and arterial blood gases. In conscious sheep, tracheal mucous velocity was not altered by exposure to the submicron aerosols of the sulfate compounds. None of these compounds, injected iv in a dose of 1 mg, had adverse effects on mechanics of breathing, pulmonary and systemic hemodynamics, or arterial blood gases. In 100-mg injections, zinc sulfate and zinc ammonium sulfate produced a fall in cardiac output, systemic hypotension, hypoxemia, and metabolic acidosis. Copper sulfate at this dose produced pulmonary hypertension, a fall in cardiac output, hypoxemia, respiratory acidosis, and a decrease of specific total respiratory conductance. It is concluded that submicron aerosols of sulfate salts do not have adverse cardiopulmonary effects when administered in high concentrations for up to 4 h. However, prolonged exposure to high concentrations of zinc sulfate, zinc ammonium sulfate, and copper sulfate aerosols might have adverse cardiopulmonary effects.

  10. Ortho-para interconversion in cation-water complexes: The case of V + (H 2 O) and Nb + (H 2 O) clusters

    Energy Technology Data Exchange (ETDEWEB)

    Ward, T. B.; Miliordos, E.; Carnegie, P. D.; Xantheas, S. S.; Duncan, M. A.

    2017-06-14

    Vanadium and niobium cation-water complexes, V+(H2O) and Nb+(H2O), are produced by laser vaporization in a pulsed supersonic expansion, mass selected in a time-of-flight spectrometer, and studied with infrared photodissociation spectroscopy using rare gas atom (Ar, Ne) complex predissociation. The vibrational bands measured in the O–H stretching region contain K-type rotational sub-band structure, which provides insight into the structures of these complexes. However, rotational sub-bands do not exhibit the simple patterns seen previously for other metal ion-water complexes. The A rotational constants are smaller than expected and the normal 1:3 intensity ratios for K = even:odd levels for independent ortho:para nuclear spin states are missing for some complexes. We relied on highly correlated internally contracted Multi-Reference Configuration Interaction (icMRCI) and Coupled Cluster [CCSD(T)] electronic structure calculations of those complexes with and without the rare gas atoms to investigate these anomalies. Rare gas atoms were found to bind via asymmetric motifs to the hydrated complexes undergoing large amplitude motions that vibrationally average to quasi-C2v symmetry with significant probability off the C2 axis, thus explaining the reduced A values. Both vanadium and iobium cations exhibit unusually strong nuclear spin coupling to the hydrogen atoms of water, the values of which vary with their electronic state. This catalyzes ortho-para interconversion in some complexes and explains the rotational patterns. The rate of ortho-para relaxation in the equilibrated complexes must therefore be greater than the collisional cooling rate in the supersonic expansion (about 106 sec-1).

  11. Cluster analysis for applications

    CERN Document Server

    Anderberg, Michael R

    1973-01-01

    Cluster Analysis for Applications deals with methods and various applications of cluster analysis. Topics covered range from variables and scales to measures of association among variables and among data units. Conceptual problems in cluster analysis are discussed, along with hierarchical and non-hierarchical clustering methods. The necessary elements of data analysis, statistics, cluster analysis, and computer implementation are integrated vertically to cover the complete path from raw data to a finished analysis.Comprised of 10 chapters, this book begins with an introduction to the subject o

  12. Spatial cluster modelling

    CERN Document Server

    Lawson, Andrew B

    2002-01-01

    Research has generated a number of advances in methods for spatial cluster modelling in recent years, particularly in the area of Bayesian cluster modelling. Along with these advances has come an explosion of interest in the potential applications of this work, especially in epidemiology and genome research. In one integrated volume, this book reviews the state-of-the-art in spatial clustering and spatial cluster modelling, bringing together research and applications previously scattered throughout the literature. It begins with an overview of the field, then presents a series of chapters that illuminate the nature and purpose of cluster modelling within different application areas, including astrophysics, epidemiology, ecology, and imaging. The focus then shifts to methods, with discussions on point and object process modelling, perfect sampling of cluster processes, partitioning in space and space-time, spatial and spatio-temporal process modelling, nonparametric methods for clustering, and spatio-temporal ...

  13. EPR studies of the water oxidizing complex in the S1 and the higher S states: the manganese cluster and Y(Z) radical.

    Science.gov (United States)

    Mino, H; Kawamori, A

    2001-01-05

    The parallel polarization electron paramagnetic resonance (EPR) method has been applied to investigate manganese EPR signals of native S1 and S3 states of the water oxidizing complex (WOC) in photosystem (PS) II. The EPR signals in both states were assigned to thermally excited states with S=1, from which zero-field interaction parameters D and E were derived. Three kinds of signals, the doublet signal, the singlet-like signal and g=11-15 signal, were detected in Ca2+-depleted PS II. The g=11-15 signal was observed by parallel and perpendicular modes and assigned to a higher oxidation state beyond S2 in Ca2+-depleted PS II. The singlet-like signal was associated with the g=11-15 signal but not with the Y(Z) (the tyrosine residue 161 of the D1 polypeptide in PS II) radical. The doublet signal was associated with the Y(Z) radical as proved by pulsed electron nuclear double resonance (ENDOR) and ENDOR-induced EPR. The electron transfer mechanism relevant to the role of Y(Z) radical was discussed.

  14. Modeling Clustered Data with Very Few Clusters.

    Science.gov (United States)

    McNeish, Daniel; Stapleton, Laura M

    2016-01-01

    Small-sample inference with clustered data has received increased attention recently in the methodological literature, with several simulation studies being presented on the small-sample behavior of many methods. However, nearly all previous studies focus on a single class of methods (e.g., only multilevel models, only corrections to sandwich estimators), and the differential performance of various methods that can be implemented to accommodate clustered data with very few clusters is largely unknown, potentially due to the rigid disciplinary preferences. Furthermore, a majority of these studies focus on scenarios with 15 or more clusters and feature unrealistically simple data-generation models with very few predictors. This article, motivated by an applied educational psychology cluster randomized trial, presents a simulation study that simultaneously addresses the extreme small sample and differential performance (estimation bias, Type I error rates, and relative power) of 12 methods to account for clustered data with a model that features a more realistic number of predictors. The motivating data are then modeled with each method, and results are compared. Results show that generalized estimating equations perform poorly; the choice of Bayesian prior distributions affects performance; and fixed effect models perform quite well. Limitations and implications for applications are also discussed.

  15. Fabrication of high aspect ratio submicron gratings on ˜100nm titanium membranes using electron beam lithography

    Science.gov (United States)

    Tiwari, Pragya; Mondal, Puspen; Srivastava, A. K.; Naik, P. A.

    2017-05-01

    We have developed a new technique for fabrication of 1:1 submicron gratings by means of single step electron beam lithography coupled with thin film deposition. The edge profile and the width ratio (line-to-groove) are easily controlled. Metal like gold or copper transmission gratings can be produced by an additional lift-off process. A 30kV electron beam was used to generate 500nm lines on standalone ˜2.3μm thick PMMA/Titanium. The dimensions of fabricated features together with their surface morphology and profiles were investigated by optical microscope and SEM. Low current slow writing coupled with special development is optimized to write structures smaller than the thickness of the resist membrane.

  16. A Novel Leakage-tolerant Domino Logic Circuit With Feedback From Footer Transi