WorldWideScience

Sample records for single water complex

  1. Microscopic models for proton transfer in water and strongly hydrogen-bonded complexes with a single-well proton potential

    DEFF Research Database (Denmark)

    Kuznetsov, A.M.; Ulstrup, Jens

    2004-01-01

    A new mechanism and formalism for proton transfer in donor-acceptor complexes with long hydrogen bonds introduced recently [1], is applied to a proton transfer in liquid water. "Structural diffusion" of hydroxonium ions is regarded as totally adiabatic process, with synchronous hindered translation...... of two closest water molecules to and from the reaction complex as crucial steps. The water molecules induce a "gated" shift of the proton from the donor to the acceptor in the double-well potential with simultaneous breaking/formation of hydrogen bonds between these molecules and the proton donor...... and acceptor. The short-range and long-range proton transfer as "structural diffusion" of Zundel complexes is also considered. The theoretical formalism is illustrated with the use of Morse, exponential, and harmonic molecular potentials. This approach is extended to proton transfer in strongly hydrogen...

  2. Dynamics of water around the complex structures formed between the KH domains of far upstream element binding protein and single-stranded DNA molecules

    Energy Technology Data Exchange (ETDEWEB)

    Chakraborty, Kaushik; Bandyopadhyay, Sanjoy, E-mail: sanjoy@chem.iitkgp.ernet.in [Molecular Modeling Laboratory, Department of Chemistry, Indian Institute of Technology, Kharagpur 721302 (India)

    2015-07-28

    Single-stranded DNA (ss-DNA) binding proteins specifically bind to the single-stranded regions of the DNA and protect it from premature annealing, thereby stabilizing the DNA structure. We have carried out atomistic molecular dynamics simulations of the aqueous solutions of two DNA binding K homology (KH) domains (KH3 and KH4) of the far upstream element binding protein complexed with two short ss-DNA segments. Attempts have been made to explore the influence of the formation of such complex structures on the microscopic dynamics and hydrogen bond properties of the interfacial water molecules. It is found that the water molecules involved in bridging the ss-DNA segments and the protein domains form a highly constrained thin layer with extremely retarded mobility. These water molecules play important roles in freezing the conformational oscillations of the ss-DNA oligomers and thereby forming rigid complex structures. Further, it is demonstrated that the effect of complexation on the slow long-time relaxations of hydrogen bonds at the interface is correlated with hindered motions of the surrounding water molecules. Importantly, it is observed that the highly restricted motions of the water molecules bridging the protein and the DNA components in the complexed forms originate from more frequent hydrogen bond reformations.

  3. Alanine water complexes.

    Science.gov (United States)

    Vaquero, Vanesa; Sanz, M Eugenia; Peña, Isabel; Mata, Santiago; Cabezas, Carlos; López, Juan C; Alonso, José L

    2014-04-10

    Two complexes of alanine with water, alanine-(H2O)n (n = 1,2), have been generated by laser ablation of the amino acid in a supersonic jet containing water vapor and characterized using Fourier transform microwave spectroscopy. In the observed complexes, water molecules bind to the carboxylic group of alanine acting as both proton donors and acceptors. In alanine-H2O, the water molecule establishes two intermolecular hydrogen bonds forming a six-membered cycle, while in alanine-(H2O)2 the two water molecules establish three hydrogen bonds forming an eight-membered ring. In both complexes, the amino acid moiety is in its neutral form and shows the conformation observed to be the most stable for the bare molecule. The microsolvation study of alanine-(H2O)n (n = 1,2) can be taken as a first step toward understanding bulk properties at a microscopic level.

  4. Laser desorption single-conformation UV and IR spectroscopy of the sulfonamide drug sulfanilamide, the sulfanilamide-water complex, and the sulfanilamide dimer.

    Science.gov (United States)

    Uhlemann, Thomas; Seidel, Sebastian; Müller, Christian W

    2017-06-07

    We have studied the conformational preferences of the sulfonamide drug sulfanilamide, its dimer, and its monohydrated complex through laser desorption single-conformation UV and IR spectroscopy in a molecular beam. Based on potential energy curves for the inversion of the anilinic and the sulfonamide NH 2 groups calculated at DFT level, we suggest that the zero-point level wave function of the sulfanilamide monomer is appreciably delocalized over all four conformer wells. The sulfanilamide dimer, and the monohydrated complex each exhibit a single isomer in the molecular beam. The isomeric structures of the sulfanilamide dimer and the monohydrated sulfanilamide complex were assigned based on their conformer-specific IR spectra in the NH and OH stretch region. Quantum Theory of Atoms in Molecules (QTAIM) analysis of the calculated electron density in the water complex suggests that the water molecule is bound side-on in a hydrogen bonding pocket, donating one O-HO[double bond, length as m-dash]S hydrogen bond and accepting two hydrogen bonds, a NHO and a CHO hydrogen bond. QTAIM analysis of the dimer electron density suggests that the C i symmetry dimer structure exhibits two dominating N-HO[double bond, length as m-dash]S hydrogen bonds, and three weaker types of interactions: two CHO bonds, two CHN bonds, and a chalcogen OO interaction. Most interestingly, the molecular beam dimer structure closely resembles the R dimer unit - the dimer unit with the greatest interaction energy - of the α, γ, and δ crystal polymorphs. Interacting Quantum Atoms analysis provides evidence that the total intermolecular interaction in the dimer is dominated by the short-range exchange-correlation contribution.

  5. Analysis of major histocompatibility complex class II gene in water voles using capillary electrophoresis-single stranded conformation polymorphism

    Czech Academy of Sciences Publication Activity Database

    Bryja, Josef; Galan, M.; Charbonnel, N.; Cosson, J.-F.

    2005-01-01

    Roč. 5, č. 1 (2005), s. 173-176 ISSN 1471-8278 Institutional research plan: CEZ:AV0Z6093917 Keywords : water vole * population genetics Subject RIV: EB - Genetics ; Molecular Biology Impact factor: 1.219, year: 2005

  6. Complex single gene disorders and epilepsy.

    LENUS (Irish Health Repository)

    Merwick, Aine

    2012-09-01

    Epilepsy is a heterogeneous group of disorders, often associated with significant comorbidity, such as intellectual disability and skin disorder. The genetic underpinnings of many epilepsies are still being elucidated, and we expect further advances over the coming 5 years, as genetic technology improves and prices fall for whole exome and whole genome sequencing. At present, there are several well-characterized complex epilepsies associated with single gene disorders; we review some of these here. They include well-recognized syndromes such as tuberous sclerosis complex, epilepsy associated with Rett syndrome, some of the progressive myoclonic epilepsies, and novel disorders such as epilepsy associated with mutations in the PCDH 19 gene. These disorders are important in informing genetic testing to confirm a diagnosis and to permit better understanding of the variability in phenotype-genotype correlation.

  7. Preparation of detergent-lipase complexes utilizing water-soluble amphiphiles in single aqueous phase and catalysis of transesterifications in homogeneous organic solvents.

    Science.gov (United States)

    Mine, Y; Fukunaga, K; Maruoka, N; Nakao, K; Sugimura, Y

    2000-01-01

    A novel method of preparing detergent-enzyme complexes that can be employed in organic media was developed utilizing newly synthesized water-soluble nonionic gemini-type detergents, N,N-bis(3-D-gluconamidopropyl)-3-(dialkyl-L-glutamatecarbonyl)propanamides (BIG2CnCA: n = 10,12,14,16,18) and N,N-bis(3-D-lactonamidopropyl)-3-(dialkyl-L-glutamatecarbonyl)propanamides (BIL2CnCA: n = 16,18), and nonionic twin-headed detergents, N,N-bis(3-D-gluconamidopropyl)alkanamides (BIG1Cn: n = 12,14,16,18,delta9). This method simply entails mixing a selected enzyme with an appropriate detergent in an aqueous solution followed by lyophilization, and it offers the advantages of enhanced enzymatic activity in organic solvents and eliminates both enzyme loss and the necessity for an organic solvent in the preparation stage. Using various modified lipases originating from Aspergillus niger (Lipase A), Candida rugosa (Lipase C), Pseudomonas cepacia (Lipase P), and porcine pancreas (PPL), prepared using the novel method and detergents, including conventional synthesized nonionic detergents such as dialkyl N-D-glucona-L-glutamates (2CnGE: n = 12,18delta9) and octanoyl-N-methylglucamide (MEGA-8), enantioselective transesterifications of 6-methyl-5-hepten-2-ol (sulcatol) and 2,2-dimethyl-1,3-dioxolane-4-methanol (solketal) with a vinyl or isopropenyl carboxylate were carried out in an organic solvent. The modified lipase activity was influenced by both the lipases and the structure of the detergents. The value for the hydrophile-lipophile balance (HLB) of the detergent provided a means of correlating the structure and the obtained modified lipase activity. For detergents of the same class with a HLB value of approximately 9 and 12, the highest activity was obtained for Lipase A and Lipase P, and Lipase C and PPL, respectively. Among detergents of the same HLB value tested, the gemini-type detergents possessing the most bulky head and tail were most effective as a modifier for lipases of all

  8. Aerosol water parameterization: a single parameter framework

    Science.gov (United States)

    Metzger, S.; Steil, B.; Abdelkader, M.; Klingmüller, K.; Xu, L.; Penner, J. E.; Fountoukis, C.; Nenes, A.; Lelieveld, J.

    2015-11-01

    We introduce a framework to efficiently parameterize the aerosol water uptake for mixtures of semi-volatile and non-volatile compounds, based on the coefficient, νi. This solute specific coefficient was introduced in Metzger et al. (2012) to accurately parameterize the single solution hygroscopic growth, considering the Kelvin effect - accounting for the water uptake of concentrated nanometer sized particles up to dilute solutions, i.e., from the compounds relative humidity of deliquescence (RHD) up to supersaturation (Köhler-theory). Here we extend the νi-parameterization from single to mixed solutions. We evaluate our framework at various levels of complexity, by considering the full gas-liquid-solid partitioning for a comprehensive comparison with reference calculations using the E-AIM, EQUISOLV II, ISORROPIA II models as well as textbook examples. We apply our parameterization in EQSAM4clim, the EQuilibrium Simplified Aerosol Model V4 for climate simulations, implemented in a box model and in the global chemistry-climate model EMAC. Our results show: (i) that the νi-approach enables to analytically solve the entire gas-liquid-solid partitioning and the mixed solution water uptake with sufficient accuracy, (ii) that, e.g., pure ammonium nitrate and mixed ammonium nitrate - ammonium sulfate mixtures can be solved with a simple method, and (iii) that the aerosol optical depth (AOD) simulations are in close agreement with remote sensing observations for the year 2005. Long-term evaluation of the EMAC results based on EQSAM4clim and ISORROPIA II will be presented separately.

  9. Y-12 National Security Complex Water Assessment

    Energy Technology Data Exchange (ETDEWEB)

    Elam, Shana E.; Bassett, P.; McMordie Stoughton, Kate

    2010-11-01

    The Department of Energy's Federal Energy Management Program (FEMP) sponsored a water assessment at the Y 12 National Security Complex (Y 12) located in Oak Ridge, Tennessee. Driven by mandated water reduction goals of Executive Orders 13423 and 13514, the objective of the water assessment is to develop a comprehensive understanding of the current water-consuming applications and equipment at Y 12 and to identify key areas for water efficiency improvements that could be applied not only at Y-12 but at other Federal facilities as well. FEMP selected Pacific Northwest National Laboratory to coordinate and manage the water assessment. PNNL contracted Water Savers, LLC to lead the technical aspects of the water assessment. Water Savers provided key technical expertise in water auditing, metering, and cooling systems. This is the report of that effort, which concluded that the Y-12 facility could realize considerable water savings by implementing the recommended water efficiency opportunities.

  10. Low Complexity Bayesian Single Channel Source Separation

    DEFF Research Database (Denmark)

    Beierholm, Thomas; Pedersen, Brian Dam; Winther, Ole

    2004-01-01

    We propose a simple Bayesian model for performing single channel speech separation using factorized source priors in a sliding window linearly transformed domain. Using a one dimensional mixture of Gaussians to model each band source leads to fast tractable inference for the source signals. Simul...

  11. Single purpose reactor for sea water desalination

    International Nuclear Information System (INIS)

    Ronen, Y.; Hadari, Z.; Israel Atomic Energy Commission, Beersheba. Nuclear Research Center-Negev); Glueckstern, P.

    1977-01-01

    Some possibilities of a single-purpose reactor for sea water desalination are outlined. Preliminary economic evaluations are also presented and emphasis is given to the prospects of a simplified reactor for sea water desalination. Because no more than 100M 3 /year are required in one place at one time and given the lack of experience in operating very large desalination plants, it seems that the single-purpose reactor should be small (between 200 mwt to 600 mwt). Two new concepts for desalination plants have been recently developed in Israel: an aluminium horizontal tube multieffect evaporator (AHTME) designed and manufactured by Israel Desalination Engineering Ltd. and a direct contact condensation (DCC) plant, whose 50,000 GPD pilot plant is under construction in the city of Haifa. These two concepts of desalination plants are characterized by economy and operating temperatures below 100 deg C. For the AHTME, the optimum water cost corresponds to a steam temperature of about 70 deg C. A water-cooled reactor can be employed without the need of pressurized vessels or tubes; in addition, cheap construction materials such as aluminium can be used. The advantages of combining a simplified reactor and improved desalination plants and the advantages of the single purpose reactor could bring about a cheaper cost for desalinated water. (author)

  12. Photochemical Water-Splitting with Organomanganese Complexes.

    Science.gov (United States)

    Kadassery, Karthika J; Dey, Suman Kr; Cannella, Anthony F; Surendhran, Roshaan; Lacy, David C

    2017-08-21

    Certain organometallic chromophores with water-derived ligands, such as the known [Mn(CO) 3 (μ 3 -OH)] 4 (1) tetramer, drew our attention as possible platforms to study water-splitting reactions. Herein, we investigate the UV irradiation of various tricarbonyl organomanganese complexes, including 1, and demonstrate that dihydrogen, CO, and hydrogen peroxide form as products in a photochemical water-splitting decomposition reaction. The organic and manganese-containing side products are also characterized. Labeling studies with 18 O-1 suggest that the source of oxygen atoms in H 2 O 2 originates from free water that interacts with 1 after photochemical dissociation of CO (1-CO) constituting the oxidative half-reaction of water splitting mediated by 1. Hydrogen production from 1 is the result of several different processes, one of which involves the protons derived from the hydroxido ligands in 1 constituting the reductive half-reaction of water splitting mediated by 1. Other processes that generate H 2 are also operative and are described. Collectively the results from the photochemical decomposition of 1 provide an opportunity to propose a mechanism, and it is discussed within the context of developing new strategies for water-splitting reactions with organomanganese complexes.

  13. Ultrafast energy relaxation in single light-harvesting complexes.

    Science.gov (United States)

    Malý, Pavel; Gruber, J Michael; Cogdell, Richard J; Mančal, Tomáš; van Grondelle, Rienk

    2016-03-15

    Energy relaxation in light-harvesting complexes has been extensively studied by various ultrafast spectroscopic techniques, the fastest processes being in the sub-100-fs range. At the same time, much slower dynamics have been observed in individual complexes by single-molecule fluorescence spectroscopy (SMS). In this work, we use a pump-probe-type SMS technique to observe the ultrafast energy relaxation in single light-harvesting complexes LH2 of purple bacteria. After excitation at 800 nm, the measured relaxation time distribution of multiple complexes has a peak at 95 fs and is asymmetric, with a tail at slower relaxation times. When tuning the excitation wavelength, the distribution changes in both its shape and position. The observed behavior agrees with what is to be expected from the LH2 excited states structure. As we show by a Redfield theory calculation of the relaxation times, the distribution shape corresponds to the expected effect of Gaussian disorder of the pigment transition energies. By repeatedly measuring few individual complexes for minutes, we find that complexes sample the relaxation time distribution on a timescale of seconds. Furthermore, by comparing the distribution from a single long-lived complex with the whole ensemble, we demonstrate that, regarding the relaxation times, the ensemble can be considered ergodic. Our findings thus agree with the commonly used notion of an ensemble of identical LH2 complexes experiencing slow random fluctuations.

  14. Ultrafast energy relaxation in single light-harvesting complexes

    Energy Technology Data Exchange (ETDEWEB)

    Malý, Pavel; Gruber, J. Michael; Cogdell, Richard J.; Mančal, Tomáš; van Grondelle, Rienk

    2016-02-22

    Energy relaxation in light-harvesting complexes has been extensively studied by various ultrafast spectroscopic techniques, the fastest processes being in the sub–100-fs range. At the same time, much slower dynamics have been observed in individual complexes by single-molecule fluorescence spectroscopy (SMS). In this work, we use a pump–probe-type SMS technique to observe the ultrafast energy relaxation in single light-harvesting complexes LH2 of purple bacteria. After excitation at 800 nm, the measured relaxation time distribution of multiple complexes has a peak at 95 fs and is asymmetric, with a tail at slower relaxation times. When tuning the excitation wavelength, the distribution changes in both its shape and position. The observed behavior agrees with what is to be expected from the LH2 excited states structure. As we show by a Redfield theory calculation of the relaxation times, the distribution shape corresponds to the expected effect of Gaussian disorder of the pigment transition energies. By repeatedly measuring few individual complexes for minutes, we find that complexes sample the relaxation time distribution on a timescale of seconds. Furthermore, by comparing the distribution from a single long-lived complex with the whole ensemble, we demonstrate that, regarding the relaxation times, the ensemble can be considered ergodic. Our findings thus agree with the commonly used notion of an ensemble of identical LH2 complexes experiencing slow random fluctuations.

  15. Mechanism of water oxidation by trivalent ruthenium trisdipyridyl complex

    International Nuclear Information System (INIS)

    Moravskij, A.P.; Khannanov, N.K.; Khramov, A.V.; Shafirovich, V.Ya.

    1983-01-01

    Results of kinetic investigation of water oxidation reaction with photogenerated single-electron oxidizer-trisdipyridyl complex of Ru(3) are presented. CoCl 2 x6H 2 O within the concentration range of [Co 2+ ] 0 =5x10 -7 - 5x10 -5 M was used as a reaction catalyst. The method of stopped flow with spectrophotometric recording was used in order to control the reaction kinetics

  16. Single Molecule Spectroscopy on Photosynthetic Pigment-Protein Complexes

    CERN Document Server

    Jelezko, F; Schuler, S; Thews, E; Tietz, C; Wechsler, A; Wrachtrup, J

    2001-01-01

    Single molecule spectroscopy was applied to unravel the energy transfer pathway in photosynthetic pigment-protein complexes. Detailed analysis of excitation and fluorescence emission spectra has been made for peripheral plant antenna LHC II and Photosystem I from cyanobacterium Synechococcus elongatus. Optical transitions of individual pigments were resolved under nonselective excitation of antenna chlorophylls. High-resolution fluorescence spectroscopy of individual plant antenna LHC II indicates that at low temperatures, the excitation energy is localized on the red-most Chl a pool absorbing at 680 nm. More than one pigment molecule is responsible for the fluorescence emission of the LHC II trimer. The spectral lines of single Chl a molecules absorbing at 675 nm are broadened because of the Foerster energy transfer towards the red-most pigments. Low-temperature spectroscopy on single PS I trimers indicates that two subgroups of pigments, which are present in the red antenna pool, differ by the strength of t...

  17. Single-photon absorption by single photosynthetic light-harvesting complexes

    Science.gov (United States)

    Chan, Herman C. H.; Gamel, Omar E.; Fleming, Graham R.; Whaley, K. Birgitta

    2018-03-01

    We provide a unified theoretical approach to the quantum dynamics of absorption of single photons and subsequent excitonic energy transfer in photosynthetic light-harvesting complexes. Our analysis combines a continuous mode -photon quantum optical master equation for the chromophoric system with the hierarchy of equations of motion describing excitonic dynamics in presence of non-Markovian coupling to vibrations of the chromophores and surrounding protein. We apply the approach to simulation of absorption of single-photon coherent states by pigment–protein complexes containing between one and seven chromophores, and compare with results obtained by excitation using a thermal radiation field. We show that the values of excitation probability obtained under single-photon absorption conditions can be consistently related to bulk absorption cross-sections. Analysis of the timescale and efficiency of single-photon absorption by light-harvesting systems within this full quantum description of pigment–protein dynamics coupled to a quantum radiation field reveals a non-trivial dependence of the excitation probability and the excited state dynamics induced by exciton–phonon coupling during and subsequent to the pulse, on the bandwidth of the incident photon pulse. For bandwidths equal to the spectral bandwidth of Chlorophyll a, our results yield an estimation of an average time of ∼0.09 s for a single chlorophyll chromophore to absorb the energy equivalent of one (single-polarization) photon under irradiation by single-photon states at the intensity of sunlight.

  18. Single photon emission computed tomography in AIDS dementia complex

    International Nuclear Information System (INIS)

    Pohl, P.; Vogl, G.; Fill, H.; Roessler, H.Z.; Zangerle, R.; Gerstenbrand, F.

    1988-01-01

    Single photon emission computed tomography (SPECT) studies were performed in AIDS dementia complex using IMP in 12 patients (and HM-PAO in four of these same patients). In all patients, SPECT revealed either multiple or focal uptake defects, the latter corresponding with focal signs or symptoms in all but one case. Computerized tomography showed a diffuse cerebral atrophy in eight of 12 patients, magnetic resonance imaging exhibited changes like atrophy and/or leukoencephalopathy in two of five cases. Our data indicate that both disturbance of cerebral amine metabolism and alteration of local perfusion share in the pathogenesis of AIDS dementia complex. SPECT is an important aid in the diagnosis of AIDS dementia complex and contributes to the understanding of the pathophysiological mechanisms of this disorder

  19. The Complexities of Water Disaster Adaptation

    DEFF Research Database (Denmark)

    Buch-Hansen, Mogens; Luu Bich, Ngoc; Man Quang, Huy

    2015-01-01

    The article argues for an interdisciplinary approach to studying the complex circumstances that turn natural hazards into disasters. It takes on the ambitious task of combining a social sciences-inspired vulnerability and adaptation analysis with a natural science-based hydrological modelling...... analysis, and using both to investigate climaterelated water disasters in two communities in the Quang Binh Province, central Vietnam. The article shows how societal capacity, notably the adaptive capacities of individual households and local and provincial institutions pertaining to the two communities......, can mitigate the natural hazards. Despite differences in exposure and vulnerability, both communities have been forced to seek alternative income-generating activities. This has enhanced their socio-economic resilience but at the same time increased socio-economic differentiation and the vulnerability...

  20. Single-particle cryo-electron microscopy of macromolecular complexes.

    Science.gov (United States)

    Skiniotis, Georgios; Southworth, Daniel R

    2016-02-01

    Recent technological breakthroughs in image acquisition have enabled single-particle cryo-electron microscopy (cryo-EM) to achieve near-atomic resolution structural information for biological complexes. The improvements in image quality coupled with powerful computational methods for sorting distinct particle populations now also allow the determination of compositional and conformational ensembles, thereby providing key insights into macromolecular function. However, the inherent instability and dynamic nature of biological assemblies remain a tremendous challenge that often requires tailored approaches for successful implementation of the methodology. Here, we briefly describe the fundamentals of single-particle cryo-EM with an emphasis on covering the breadth of techniques and approaches, including low- and high-resolution methods, aiming to illustrate specific steps that are crucial for obtaining structural information by this method. © The Author 2015. Published by Oxford University Press on behalf of The Japanese Society of Microscopy. All rights reserved. For permissions, please e-mail: journals.permissions@oup.com.

  1. Aerosol water parameterisation: a single parameter framework

    Directory of Open Access Journals (Sweden)

    S. Metzger

    2016-06-01

    Full Text Available We introduce a framework to efficiently parameterise the aerosol water uptake for mixtures of semi-volatile and non-volatile compounds, based on the coefficient, νi. This solute-specific coefficient was introduced in Metzger et al. (2012 to accurately parameterise the single solution hygroscopic growth, considering the Kelvin effect – accounting for the water uptake of concentrated nanometer-sized particles up to dilute solutions, i.e. from the compounds relative humidity of deliquescence (RHD up to supersaturation (Köhler theory. Here we extend the νi parameterisation from single to mixed solutions. We evaluate our framework at various levels of complexity, by considering the full gas–liquid–solid partitioning for a comprehensive comparison with reference calculations using the E-AIM, EQUISOLV II and ISORROPIA II models as well as textbook examples. We apply our parameterisation in the EQuilibrium Simplified Aerosol Model V4 (EQSAM4clim for climate simulations, implemented in a box model and in the global chemistry–climate model EMAC. Our results show (i that the νi approach enables one to analytically solve the entire gas–liquid–solid partitioning and the mixed solution water uptake with sufficient accuracy, (ii that ammonium sulfate mixtures can be solved with a simple method, e.g. pure ammonium nitrate and mixed ammonium nitrate and (iii that the aerosol optical depth (AOD simulations are in close agreement with remote sensing observations for the year 2005. Long-term evaluation of the EMAC results based on EQSAM4clim and ISORROPIA II will be presented separately.

  2. Conquering complexity - Dealing with uncertainty and ambiguity in water management

    NARCIS (Netherlands)

    Hommes, Saskia

    2008-01-01

    Water management problems are embedded in a natural and social system that is characterized by complexity. Knowledge uncertainty and the existence of divergent actors’ perceptions contribute to this complexity. Consequently, dealing with water management issues is not just a knowledge uncertainty

  3. Complex GABAB receptor complexes: how to generate multiple functionally distinct units from a single receptor

    Directory of Open Access Journals (Sweden)

    Chanjuan eXU

    2014-02-01

    Full Text Available The main inhibitory neurotransmitter, GABA, acts on both ligand-gated and G protein-coupled receptors, the GABAA/C and GABAB receptors, respectively. The later play important roles in modulating many synapses, both at the pre- and post-synaptic levels, and are then still considered as interesting targets to treat a number of brain diseases, including addiction. For many years, several subtypes of GABAB receptors were expected, but cloning revealed only two genes that work in concert to generate a single type of GABAB receptor composed of two subunits. Here we will show that the signaling complexity of this unit receptor type can be largely increased through various ways, including receptor stoichiometry, subunit isoforms, membrane expression and localization, crosstalk with other receptors or interacting proteins. These recent data revealed how complexity of a receptor unit can be increased, observation that certainly are not unique to the GABAB receptor.

  4. Catalytic effect of a single water molecule on the OH + CH2NH reaction.

    Science.gov (United States)

    Akbar Ali, Mohamad; M, Balaganesh; Lin, K C

    2018-02-07

    In recent work, there has been considerable speculation about the atmospheric reaction of methylenimine (CH 2 NH), because this compound is highly reactive, soluble in water, and sticky, thus posing severe experimental challenges. In this work, we have revisited the kinetics of the OH + CH 2 NH reaction assisted by a single water molecule. The potential energy surfaces (PESs) for the water-assisted OH + CH 2 NH reaction were calculated using the CCSD(T)//BH&HLYP/aug-cc-pVTZ levels of theory. The rate coefficients for the bimolecular reaction pathways CH 2 NHH 2 O + OH and CH 2 NH + H 2 OHO were computed using canonical variational transition state theory (CVT) with small curvature tunneling correction. The reaction without water has four elementary reaction pathways, depending on how the hydroxyl radical approaches CH 2 NH. In all cases, the reaction begins with the formation of a single pre-reactive complex before producing abstraction and addition products. When water is added, the products of the reaction do not change, and the reaction becomes quite complex, yielding four different pre-reactive complexes and eight reaction pathways. The calculated rate coefficient for the OH + CH 2 NH (water-free) reaction at 300 K is 1.7 × 10 -11 cm 3 molecule -1 s -1 and for OH + CH 2 NH (water-assisted), it is 5.1 × 10 -14 cm 3 molecule -1 s -1 . This result is similar to the isoelectronic analogous reaction OH + CH 2 O (water-assisted). In general, the effective rate coefficients of the water-assisted reaction are 2∼3 orders of magnitude smaller than water-free. Our results show that the water-assisted OH + CH 2 NH reaction cannot accelerate the reaction because the dominated water-assisted process depends parametrically on water concentration. As a result, the overall reaction rate coefficients are smaller.

  5. Singlet-triplet annihilation in single LHCII complexes.

    Science.gov (United States)

    Gruber, J Michael; Chmeliov, Jevgenij; Krüger, Tjaart P J; Valkunas, Leonas; van Grondelle, Rienk

    2015-08-14

    In light harvesting complex II (LHCII) of higher plants and green algae, carotenoids (Cars) have an important function to quench chlorophyll (Chl) triplet states and therefore avoid the production of harmful singlet oxygen. The resulting Car triplet states lead to a non-linear self-quenching mechanism called singlet-triplet (S-T) annihilation that strongly depends on the excitation density. In this work we investigated the fluorescence decay kinetics of single immobilized LHCIIs at room temperature and found a two-exponential decay with a slow (3.5 ns) and a fast (35 ps) component. The relative amplitude fraction of the fast component increases with increasing excitation intensity, and the resulting decrease in the fluorescence quantum yield suggests annihilation effects. Modulation of the excitation pattern by means of an acousto-optic modulator (AOM) furthermore allowed us to resolve the time-dependent accumulation and decay rate (∼7 μs) of the quenching species. Inspired by singlet-singlet (S-S) annihilation studies, we developed a stochastic model and then successfully applied it to describe and explain all the experimentally observed steady-state and time-dependent kinetics. That allowed us to distinctively identify the quenching mechanism as S-T annihilation. Quantitative fitting resulted in a conclusive set of parameters validating our interpretation of the experimental results. The obtained stochastic model can be generalized to describe S-T annihilation in small molecular aggregates where the equilibration time of excitations is much faster than the annihilation-free singlet excited state lifetime.

  6. Speciation of Zinc Mixed Ligand Complexes in Salt Water Systems ...

    African Journals Online (AJOL)

    Shifts in half-wave potentials are used to compute metal complex formation constants. The study reveals the existence of various species and a prediction is made of the distribution of the major labile complex species of Zn2+ present in the lake water. The concentration level of Zn2+ ions in the lake seems to play a role in ...

  7. Iron complexes as electrocatalysts for the water oxidation reaction

    NARCIS (Netherlands)

    Kottrup, K.G.

    2018-01-01

    In this dissertation, the synthesis and characterization of a series of iron complexes based on different ligand platforms are described. The complexes are subsequently studied for their activity in catalytic water oxidation with the help of a variety of electroanalytical techniques. The

  8. Ecotoxicology of waters under the influence of a petrochemical complex

    Energy Technology Data Exchange (ETDEWEB)

    Noll, R.; Zandonai, V.; Ries, M.A. [CORSAN-SITEL, Triunfo, RS (Brazil). Polo Petrquimico do Sul

    1993-12-31

    This work summarizes the regular monitoring and studies conducted by SITEL - The Integrated Wastewater Treatment System of South Petrochemical Complex (South Brazil) - in order to evaluate the full environmental impact on waters in the area of influence of the effluents of the above mentioned Complex. 8 refs., 1 fig., 5 tabs.

  9. Water Flow Experiments: Single and Double Bottle Systems

    Indian Academy of Sciences (India)

    Home; Journals; Resonance – Journal of Science Education; Volume 23; Issue 1. Water Flow Experiments: Single and Double Bottle Systems ... Jain International Residential School, Jakkasandra Post, Kanakapura Road, Ramanagara Dist., Karnataka 562 112, India. Room No 425, SH-3 Ashoka University, Near Rai Police ...

  10. Catalytic water oxidation by single-site ruthenium catalysts.

    Science.gov (United States)

    Concepcion, Javier J; Jurss, Jonah W; Norris, Michael R; Chen, Zuofeng; Templeton, Joseph L; Meyer, Thomas J

    2010-02-15

    A series of monomeric ruthenium polypyridyl complexes have been synthesized and characterized, and their performance as water oxidation catalysts has been evaluated. The diversity of ligand environments and how they influence rates and reaction thermodynamics create a platform for catalyst design with controllable reactivity based on ligand variations.

  11. Monitoring single-channel water permeability in polarized cells.

    Science.gov (United States)

    Erokhova, Liudmila; Horner, Andreas; Kügler, Philipp; Pohl, Peter

    2011-11-18

    So far the determination of unitary permeability (p(f)) of water channels that are expressed in polarized cells is subject to large errors because the opening of a single water channel does not noticeably increase the water permeability of a membrane patch above the background. That is, in contrast to the patch clamp technique, where the single ion channel conductance may be derived from a single experiment, two experiments separated in time and/or space are required to obtain the single-channel water permeability p(f) as a function of the incremental water permeability (P(f,c)) and the number (n) of water channels that contributed to P(f,c). Although the unitary conductance of ion channels is measured in the native environment of the channel, p(f) is so far derived from reconstituted channels or channels expressed in oocytes. To determine the p(f) of channels from live epithelial monolayers, we exploit the fact that osmotic volume flow alters the concentration of aqueous reporter dyes adjacent to the epithelia. We measure these changes by fluorescence correlation spectroscopy, which allows the calculation of both P(f,c) and osmolyte dilution within the unstirred layer. Shifting the focus of the laser from the aqueous solution to the apical and basolateral membranes allowed the FCS-based determination of n. Here we validate the new technique by determining the p(f) of aquaporin 5 in Madin-Darby canine kidney cell monolayers. Because inhibition and subsequent activity rescue are monitored on the same sample, drug effects on exocytosis or endocytosis can be dissected from those on p(f).

  12. Single water entropy: hydrophobic crossover and application to drug binding.

    Science.gov (United States)

    Sasikala, Wilbee D; Mukherjee, Arnab

    2014-09-11

    Entropy of water plays an important role in both chemical and biological processes e.g. hydrophobic effect, molecular recognition etc. Here we use a new approach to calculate translational and rotational entropy of the individual water molecules around different hydrophobic and charged solutes. We show that for small hydrophobic solutes, the translational and rotational entropies of each water molecule increase as a function of its distance from the solute reaching finally to a constant bulk value. As the size of the solute increases (0.746 nm), the behavior of the translational entropy is opposite; water molecules closest to the solute have higher entropy that reduces with distance from the solute. This indicates that there is a crossover in translational entropy of water molecules around hydrophobic solutes from negative to positive values as the size of the solute is increased. Rotational entropy of water molecules around hydrophobic solutes for all sizes increases with distance from the solute, indicating the absence of crossover in rotational entropy. This makes the crossover in total entropy (translation + rotation) of water molecule happen at much larger size (>1.5 nm) for hydrophobic solutes. Translational entropy of single water molecule scales logarithmically (Str(QH) = C + kB ln V), with the volume V obtained from the ellipsoid of inertia. We further discuss the origin of higher entropy of water around water and show the possibility of recovering the entropy loss of some hypothetical solutes. The results obtained are helpful to understand water entropy behavior around various hydrophobic and charged environments within biomolecules. Finally, we show how our approach can be used to calculate the entropy of the individual water molecules in a protein cavity that may be replaced during ligand binding.

  13. Distribution of Complex Chemicals in Oil-Water Systems

    DEFF Research Database (Denmark)

    Riaz, Muhammad

    . In order to inhibit gas hydrate formation in subsea pipelines monoethylene glycol (MEG) and methanol are injected in large amounts. It is important to know the distribution of these chemicals in oil and water systems for economical operation of a production facility and to evaluate their impact on marine...... life. Furthermore distribution of chemicals is important information for downstream processing of oil and gas. The purpose of this project is the experimental measurement and the thermodynamic modeling of distribution of these complex chemicals in oil-water systems. Traditionally distribution...... of chemicals in oil-water system is calculated using octanol-water partition coefficients. But experiments carried out by Statoil R & D have shown that octanol-water partition coefficients (Kow) do not always mimic oil-water partition coefficients (Koil-water) and therefore calculations may not be always...

  14. Validation of CATHENA MOD-3.5/Rev0 for single-phase water hammer

    International Nuclear Information System (INIS)

    Beuthe, T.G.

    2000-01-01

    This paper describes work performed to validate the system thermalhydraulics code CATHENA MOD-3.5c/Rev0 for single-phase water hammer. Simulations were performed and are compared quantitatively against numerical tests and experimental results from the Seven Sisters Water Hammer Facility to demonstrate CATHENA can predict the creation and propagation of pressure waves when valves are opened and closed. Simulations were also performed to show CATHENA can model the behaviour of reflected and transmitted pressure waves at area changes, dead ends, tanks, boundary conditions, and orifices in simple and more complex piping systems. The CATHENA results are shown to calculate pressure and wave propagation speeds to within 0.2% and 0.5% respectively for numerical tests and within 3.3% and 5% for experimental results respectively. These results are used to help validate CATHENA for use in single-phase water hammer analysis. They also provide assurance that the fundamental parameters needed to successfully model more complex forms of water hammer are accounted for in the MOD-3.5c/Rev0 version of CATHENA, and represent the first step in the process to validate the code for use in modelling two-phase water hammer and condensation-induced water hammer. (author)

  15. On the Complexities of the Design of Water Distribution Networks

    Directory of Open Access Journals (Sweden)

    Joaquín Izquierdo

    2012-01-01

    Full Text Available Water supply is one of the most recognizable and important public services contributing to quality of life. Water distribution networks (WDNs are extremely complex assets. A number of complex tasks, such as design, planning, operation, maintenance, and management, are inherently associated with such networks. In this paper, we focus on the design of a WDN, which is a wide and open problem in hydraulic engineering. This problem is a large-scale combinatorial, nonlinear, nonconvex, multiobjective optimization problem, involving various types of decision variables and many complex implicit constraints. To handle this problem, we provide a synergetic association between swarm intelligence and multiagent systems where human interaction is also enabled. This results in a powerful collaborative system for finding solutions to such a complex hydraulic engineering problem. All the ingredients have been integrated into a software tool that has also been shown to efficiently solve problems from other engineering fields.

  16. Lanthanide complexation with amino acids. Eu(III) with glutamine and serine in water

    International Nuclear Information System (INIS)

    Silber, H.B.; Ghajari, N.; Maraschin, V.

    1998-01-01

    Full text: A problem of long term interest in lanthanide chemistry is whether a ligand resides in the inner or outer solvation shell of the cation. Complexation between lanthanide ions and ligands can be detected by deviations from Beer's Law using hypersensitive peaks. We have been investigating lanthanide complexation with amino acids as a function of temperature in water and mixed solvents to learn about the nature of the complexes. In our previous studies using alanine and glycine, as well as in this investigation with glutamine and serine, only a single complex forms, and the Benesi-Hildebrand method allows us to determine the complexation constants. Enthalpy and entropy data are used to predict if a complex is outer or inner sphere in water. In all four amino acid systems, the complexation constant in water is near unity, with little differences found in its magnitude. The equilibrium constants with Eu(III) at I = 0.5 and 25 C is 1.3 with serine and 1.5 with glutamine. The enthalpy and entropy are consistent with inner sphere complexation with glutamine and outer sphere with serine. These results will be compared to other lanthanide amino acid systems

  17. Nye Lecture: Water Under Ice: Curiosities, Complexities, and Catastrophes

    Science.gov (United States)

    Clarke, G. K.

    2006-12-01

    flood occurring 4 km below the surface of the East Antarctic Ice Sheet has reignited interest in this important question. Complexity is the hallmark of nonlinear systems and the coupled subglacial interactions of ice, water, and sediment systems are certain to be nonlinear and complex. This complexity may account for the lack of agreement concerning the processes that govern subglacial landform genesis and which, for the most part, remain challenging and mysterious.

  18. Removal of acidic or basic α-amino acids in water by poorly water soluble scandium complexes.

    Science.gov (United States)

    Hayashi, Nobuyuki; Jin, Shigeki; Ujihara, Tomomi

    2012-11-02

    To recognize α-amino acids with highly polar side chains in water, poorly water soluble scandium complexes with both Lewis acidic and basic portions were synthesized as artificial receptors. A suspension of some of these receptor molecules in an α-amino acid solution could remove acidic and basic α-amino acids from the solution. The compound most efficient at preferentially removing basic α-amino acids (arginine, histidine, and lysine) was the receptor with 7,7'-[1,3-phenylenebis(carbonylimino)]bis(2-naphthalenesulfonate) as the ligand. The neutral α-amino acids were barely removed by these receptors. Removal experiments using a mixed amino acid solution generally gave results similar to those obtained using solutions containing a single amino acid. The results demonstrated that the scandium complex receptors were useful for binding acidic and basic α-amino acids.

  19. Land subsidence caused by a single water extraction well and rapid water infiltration

    Directory of Open Access Journals (Sweden)

    I. Martinez-Noguez

    2015-11-01

    Full Text Available Nowadays several parts of the world suffer from land subsidence. This setting of the earth surface occurs due to different factors such as earth quakes, mining activities, and gas, oil and water withdrawal. This research presents a numerical study of the influence of land subsidence caused by a single water extraction well and rapid water infiltration into structural soil discontinuities. The numerical simulation of the infiltration was based on a two-phase flow-model for porous media, and for the deformation a Mohr–Coulomb model was used. A two-layered system with a fault zone is presented. First a single water extraction well is simulated producing a cone-shaped (conical water level depletion, which can cause land subsidence. Land Subsidence can be further increased if a hydrological barrier as a result of a discontinuity, exists. After water extraction a water column is applied on the top boundary for one hours in order to represent a strong storm which produces rapid water infiltration through the discontinuity as well as soil deformation. Both events are analysed and compared in order to characterize deformation of both elements and to get a better understanding of the land subsidence and new fracture formations.

  20. Complex Dynamic Scene Perception: Effects of Attentional Set on Perceiving Single and Multiple Event Types

    Science.gov (United States)

    Sanocki, Thomas; Sulman, Noah

    2013-01-01

    Three experiments measured the efficiency of monitoring complex scenes composed of changing objects, or events. All events lasted about 4 s, but in a given block of trials, could be of a single type (single task) or of multiple types (multitask, with a total of four event types). Overall accuracy of detecting target events amid distractors was…

  1. Single-molecule force-conductance spectroscopy of hydrogen-bonded complexes

    DEFF Research Database (Denmark)

    Pirrotta, Alessandro; De Vico, Luca; Solomon, Gemma C.

    2017-01-01

    to inform about molecular recognition events at the single-molecule limit. For this, we consider the force-conductance characteristics of a prototypical class of hydrogen bonded bimolecular complexes sandwiched between gold electrodes. The complexes consist of derivatives of a barbituric acid and a Hamilton...

  2. Interaction of complexes I, III, and IV within the bovine respirasome by single particle cryoelectron tomography

    NARCIS (Netherlands)

    Dudkina, Natalya V.; Kudryashev, Mikhail; Stahlberg, Henning; Boekema, Egbert J.

    2011-01-01

    The respirasome is a multisubunit supercomplex of the respiratory chain in mitochondria. Here we report the 3D reconstruction of the bovine heart respirasome, composed of dimeric complex III and single copies of complex I and IV, at about 2.2-nm resolution, determined by cryoelectron tomography and

  3. Structure, spectra and stability of a tetrafluoromethane-water complex.

    Science.gov (United States)

    Mierzwicki, Krzysztof; Mielke, Zofia; Sałdyka, Magdalena; Coussan, Stephane; Roubin, Pascale

    2008-03-07

    The complex formed between water and tetrafluoromethane has been studied by infrared matrix isolation spectroscopy and ab initio calculations. The geometries of the CF4-H2O complexes were optimized in two steps at the MP2/aug-cc-pVTZ level of theory. The structure found at this level was reoptimized on the CP-corrected potential energy surface. The interaction energy was partitioned according to the SAPT scheme and the topological analysis of the electron density was performed. The optimized structure corresponds to the nonhydrogen bonded complex with an oxygen atom of water oriented toward the carbon atom of CF4. The infrared spectra of CF4-H2O /Ne(Ar) matrices demonstrate the presence of a well defined CF4-H2O structure in accord with theoretical prediction. Two complex vibrations were identified in the spectra of neon matrices and four vibrations were observed in the spectra of argon matrices. The available experimental data are in accord with the CP-corrected calculated data.

  4. Theoretical study of catalytic mechanism for single-site water oxidation process.

    Science.gov (United States)

    Lin, Xiangsong; Hu, Xiangqian; Concepcion, Javier J; Chen, Zuofeng; Liu, Shubin; Meyer, Thomas J; Yang, Weitao

    2012-09-25

    Water oxidation is a linchpin in solar fuels formation, and catalysis by single-site ruthenium complexes has generated significant interest in this area. Combining several theoretical tools, we have studied the entire catalytic cycle of water oxidation for a single-site catalyst starting with [Ru(II)(tpy)(bpm)(OH(2))](2+) (i.e., [Ru(II)-OH(2)](2+); tpy is 2,2':6',2''-terpyridine and bpm is 2,2'-bypyrimidine) as a representative example of a new class of single-site catalysts. The redox potentials and pK(a) calculations for the first two proton-coupled electron transfers (PCETs) from [Ru(II)-OH(2)](2+) to [Ru(IV) = O](2+) and the following electron-transfer process to [Ru(V) = O](3+) suggest that these processes can proceed readily in acidic or weakly basic conditions. The subsequent water splitting process involves two water molecules, [Ru(V) = O](3+) to generate [Ru(III)-OOH](2+), and H(3)O(+) with a low activation barrier (~10 kcal/mol). After the key O-O bond forming step in the single-site Ru catalysis, another PECT process oxidizes [Ru(III)-OOH](2+) to [Ru(IV)-OO](2+) when the pH is lower than 3.7. Two possible forms of [Ru(IV)-OO](2+), open and closed, can exist and interconvert with a low activation barrier (catalytic cycle. This understanding is helpful in the design of new catalysts for water oxidation.

  5. Manganese-Schiff base complexes as catalysts for water photolysis.

    Science.gov (United States)

    González-Riopedre, Gustavo; Fernández-García, M Isabel; González-Noya, Ana M; Vázquez-Fernández, M Ángeles; Bermejo, Manuel R; Maneiro, Marcelino

    2011-10-28

    Four manganese(III)-Schiff base complexes (1-4) of formula [MnL(n)(H(2)O)(2)](2)(ClO(4))(2)·mH(2)O (n = 1-4; m = 0, 1) have been prepared. The multidentate H(2)L(n) Schiff base ligands consist of 3R,5R-substituted N,N'-bis(salicylidene)-1,2-diimino-2,2-dimethylethane, where R = OEt, OMe, Br or Cl. The complexes have been thoroughly characterized by elemental analysis, mass spectrometry, magnetic susceptibility measurements, IR, UV, paramagnetic (1)H NMR and EPR spectroscopies. Other properties, including redox studies and molar conductivity measurements, have also been assessed. The crystal structure of 1 was solved by X-ray diffraction, which revealed the dimeric nature of the compound through μ-aqua bridges. The ability of these complexes to split water has been studied by water photolysis experiments, with the oxygen evolution measured in aqueous media in the presence of a hydrogen acceptor (p-benzoquinone), the reduction of which was followed by UV-spectroscopy. The discussion of the photolytic behaviour includes advances in the knowledge of the structural motifs and the chemical activity of this type of complex, as revealed by the development of several characterization techniques in the last decade. Parallel-mode Mn(III) EPR shows that complexes 1-4 not only mimic reactivity but also share some structural characteristics from partially assembled natural OEC clusters. This journal is © the Owner Societies 2011

  6. Cleavage and formation of molecular dinitrogen in a single system assisted by molybdenum complexes bearing ferrocenyldiphosphine.

    Science.gov (United States)

    Miyazaki, Takamasa; Tanaka, Hiromasa; Tanabe, Yoshiaki; Yuki, Masahiro; Nakajima, Kazunari; Yoshizawa, Kazunari; Nishibayashi, Yoshiaki

    2014-10-20

    The N≡N bond of molecular dinitrogen bridging two molybdenum atoms in the pentamethylcyclopentadienyl molybdenum complexes that bear ferrocenyldiphosphine as an auxiliary ligand is homolytically cleaved under visible light irradiation at room temperature to afford two molar molybdenum nitride complexes. Conversely, the bridging molecular dinitrogen is reformed by the oxidation of the molybdenum nitride complex at room temperature. This result provides a successful example of the cleavage and formation of molecular dinitrogen induced by a pair of two different external stimuli using a single system assisted by molybdenum complexes bearing ferrocenyldiphosphine under ambient conditions. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  7. Determining Complex Structures using Docking Method with Single Particle Scattering Data

    Directory of Open Access Journals (Sweden)

    Haiguang Liu

    2017-04-01

    Full Text Available Protein complexes are critical for many molecular functions. Due to intrinsic flexibility and dynamics of complexes, their structures are more difficult to determine using conventional experimental methods, in contrast to individual subunits. One of the major challenges is the crystallization of protein complexes. Using X-ray free electron lasers (XFELs, it is possible to collect scattering signals from non-crystalline protein complexes, but data interpretation is more difficult because of unknown orientations. Here, we propose a hybrid approach to determine protein complex structures by combining XFEL single particle scattering data with computational docking methods. Using simulations data, we demonstrate that a small set of single particle scattering data collected at random orientations can be used to distinguish the native complex structure from the decoys generated using docking algorithms. The results also indicate that a small set of single particle scattering data is superior to spherically averaged intensity profile in distinguishing complex structures. Given the fact that XFEL experimental data are difficult to acquire and at low abundance, this hybrid approach should find wide applications in data interpretations.

  8. Determining Complex Structures using Docking Method with Single Particle Scattering Data.

    Science.gov (United States)

    Wang, Hongxiao; Liu, Haiguang

    2017-01-01

    Protein complexes are critical for many molecular functions. Due to intrinsic flexibility and dynamics of complexes, their structures are more difficult to determine using conventional experimental methods, in contrast to individual subunits. One of the major challenges is the crystallization of protein complexes. Using X-ray free electron lasers (XFELs), it is possible to collect scattering signals from non-crystalline protein complexes, but data interpretation is more difficult because of unknown orientations. Here, we propose a hybrid approach to determine protein complex structures by combining XFEL single particle scattering data with computational docking methods. Using simulations data, we demonstrate that a small set of single particle scattering data collected at random orientations can be used to distinguish the native complex structure from the decoys generated using docking algorithms. The results also indicate that a small set of single particle scattering data is superior to spherically averaged intensity profile in distinguishing complex structures. Given the fact that XFEL experimental data are difficult to acquire and at low abundance, this hybrid approach should find wide applications in data interpretations.

  9. Acyclic cucurbit[n]uril molecular containers selectively solubilize single-walled carbon nanotubes in water.

    Science.gov (United States)

    Shen, Cai; Ma, Da; Meany, Brendan; Isaacs, Lyle; Wang, YuHuang

    2012-05-02

    Making single-walled carbon nanotubes (SWNTs) soluble in water is a challenging first step to use their remarkable electronic and optical properties in a variety of applications. We report that acyclic cucurbit[n]uril molecular containers 1 and 2 selectively solubilize small-diameter and low chiral angle SWNTs. The selectivity is tunable by increasing the concentration of the molecular containers or by adjusting the ionic strength of the solution. Even at a concentration 1000 times lower than typically required for surfactants, the molecular containers render SWNTs soluble in water. Molecular mechanics simulations suggest that these C-shaped acyclic molecules complex the SWNTs such that a large portion of nanotube sidewalls are exposed to the external environment. These "naked" nanotubes fluoresce upon patching the exposed surface with sodium dodecylbenzene sulfonate. © 2012 American Chemical Society

  10. Speciation of cadmium mixed ligand complexes in salt water lakes

    Directory of Open Access Journals (Sweden)

    John L. Kituyi

    2003-06-01

    Full Text Available Amalgam voltammetry has been used to study heavy metal interaction in model lake water in KNO3 at 23 oC at concentration levels of genuine lake water. The hanging drop amalgam electrode was prepared in situ before exchanging the medium for the sample solution. Half-wave potentials at two metal ion concentrations were measured, one at the actual concentration in the lake while the other at a much lower one. The experimentally determined shifts in half-wave potentials are used to compute several formation constants. At the natural [CO32-] of 0.5 M in the lake, the main contributor to the speciation of cadmium is [Cd(CO3Cl2]2-. At high [Cd2+], the DPASV detects the presence of free Cd2+ ions, hence, potential polluting effect, while the amalgam reports [Cd(CO32Cl] 3- to be dominant above [CO32-] = 0.8 M. There is a variation in the number of complexes detected, their stabilities and percentage distribution in the two methods. Cd2+ ion concentration also affects the number of complexes formed and their stabilities.

  11. Selective Synthesis of Manganese/Silicon Complexes in Supercritical Water

    Directory of Open Access Journals (Sweden)

    Jiancheng Wang

    2014-01-01

    Full Text Available A series of manganese salts (Mn(NO32, MnCl2, MnSO4, and Mn(Ac2 and silicon materials (silica sand, silica sol, and tetraethyl orthosilicate were used to synthesize Mn/Si complexes in supercritical water using a tube reactor. X-ray diffraction (XRD, X-ray photoelectron spectrometer (XPS, transmission electron microscopy (TEM, and scanning electron microscopy (SEM were employed to characterize the structure and morphology of the solid products. It was found that MnO2, Mn2O3, and Mn2SiO4 could be obtained in supercritical water at 673 K in 5 minutes. The roles of both anions of manganese salts and silicon species in the formation of manganese silicon complexes were discussed. The inorganic manganese salt with the oxyacid radical could be easily decomposed to produce MnO2/SiO2 and Mn2O3/SiO2. It is interesting to found that Mn(Ac2 can react with various types of silicon to produce Mn2SiO4. The hydroxyl groups of the SiO2 surface from different silicon sources enhance the reactivity of SiO2.

  12. Acetic acid-water complex: The first observation of structures containing the higher-energy acetic acid conformer

    Science.gov (United States)

    Lopes, Susy; Fausto, Rui; Khriachtchev, Leonid

    2016-02-01

    Non-covalent interaction of acetic acid (AA) and water is studied experimentally by IR spectroscopy in a nitrogen matrix and theoretically at the MP2 and coupled-cluster with single and double and perturbative triple excitations [CCSD(T)]/6-311++G(2d,2p) levels of theory. This work is focused on the first preparation and characterization of complexes of higher-energy (cis) conformer of AA with water. The calculations show three 1:1 structures for the trans-AA⋯H2O complexes and three 1:1 structures for the cis-AA⋯H2O complexes. Two trans-AA⋯H2O and two cis-AA⋯H2O complexes are found and structurally assigned in the experiments. The two cis-AA⋯ ṡ H2O complexes are obtained by annealing of a matrix containing water and cis-AA molecules prepared by selective vibrational excitation of the ground-state trans form. The less stable trans-AA⋯H2O complex is obtained by vibrational excitation of the less stable cis-AA⋯H2O complex. In addition, the 1:2 complexes of trans-AA and cis-AA with water molecules are studied computationally and the most stable forms of the 1:2 complexes are experimentally identified.

  13. Probing Single Pt Atoms in Complex Intermetallic Al13Fe4.

    Science.gov (United States)

    Yamada, Tsunetomo; Kojima, Takayuki; Abe, Eiji; Kameoka, Satoshi; Murakami, Yumi; Gille, Peter; Tsai, An Pang

    2018-03-21

    The atomic structure of a 0.2 atom % Pt-doped complex metallic alloy, monoclinic Al 13 Fe 4 , was investigated using a single crystal prepared by the Czochralski method. High-angle annular dark-field scanning transmission electron microscopy showed that the Pt atoms were dispersed as single atoms and substituted at Fe sites in Al 13 Fe 4 . Single-crystal X-ray structural analysis revealed that the Pt atoms preferentially substitute at Fe(1). Unlike those that have been reported, Pt single atoms in the surface layers showed lower activity and selectivity than those of Al 2 Pt and bulk Pt for propyne hydrogenation, indicating that the active state of a given single-atom Pt site is strongly dominated by the bonding to surrounding Al atoms.

  14. Single particle electron microscopy in combination with mass spectrometry to investigate novel complexes of membrane proteins

    NARCIS (Netherlands)

    Arteni, Ana A.; Nowaczyk, Marc; Lax, Julia; Rögner, Matthias; Boekema, Egbert J.; Kouril, R.; Rogner, M.

    2005-01-01

    Large data sets of molecular projections of the membrane proteins Photosystem I and Photosystem II from cyanobacteria were analyzed by single particle electron microscopy (EM). Analysis resulted in the averaging of 2D projections from the purified complexes but also in the simultaneous detection and

  15. Single Event Testing on Complex Devices: Test Like You Fly versus Test-Specific Design Structures

    Science.gov (United States)

    Berg, Melanie; LaBel, Kenneth A.

    2014-01-01

    We present a framework for evaluating complex digital systems targeted for harsh radiation environments such as space. Focus is limited to analyzing the single event upset (SEU) susceptibility of designs implemented inside Field Programmable Gate Array (FPGA) devices. Tradeoffs are provided between application-specific versus test-specific test structures.

  16. Foveational Complexity in Single Word Identification: Contralateral Visual Pathways Are Advantaged over Ipsilateral Pathways

    Science.gov (United States)

    Obregon, Mateo; Shillcock, Richard

    2012-01-01

    Recognition of a single word is an elemental task in innumerable cognitive psychology experiments, but involves unexpected complexity. We test a controversial claim that the human fovea is vertically divided, with each half projecting to either the contralateral or ipsilateral hemisphere, thereby influencing foveal word recognition. We report a…

  17. Single drop steam explosions of binary oxides in subcooled water

    International Nuclear Information System (INIS)

    Roberta, C. Hansson; Hyun Sun Park; Bal Raj Sehgal

    2005-01-01

    Full text of publication follows: A steam explosion (vapor explosion or energetic molten fuel-coolant interaction) may occur when a high temperature liquid comes into contact with a cold and volatile liquid. This phenomenon has received much attention in in nuclear industry since it is one of the important safety concerns for the failure of a nuclear containment during a postulated severe accident. Recent well-controlled experiments show, for instance, mixed results on the triggerability of various molten materials (from pure metallic melts to prototypic corium melts). The KROTOS and FARO tests revealed only a mild propagation on triggering of the corium composite melt (UO 2 -ZrO 2 ) in water. On the contrary, highly energetic explosions were observed in the KROTOS tests with pure alumina melt. These different results for the energetics of these materials are not understood. It has been suspected for quite some time that these different results are caused by the different thermo-physical properties and material structure of those melts. Perhaps there are some limiting mechanisms which suppress the vapor explosion process for the corium material (a non-eutectic mixture of oxide materials), in comparison to that for the pure metallic or single oxidic material. To understand these mechanisms, we have performed a series of experimental investigations with various types of molten materials, as corium simulants which range from pure metallic melt to non-eutectic binary oxide melts. The experiments employed a high-speed continuous X-ray radiography system (up to 100,000 fps) to visualize the dynamic fine fragmentation process during steam explosions. Previously X-ray radiography has been successfully employed at the McGill university in Canada and at the University of California at Santa Barbara, USA. Both used flash X-ray systems that take one image per test because of the X-ray recharging time. In spite of this disadvantage, Ciccarelli and Frost successfully visualized

  18. Thermally reversible single-crystal to single-crystal transformation of mononuclear to dinuclear Zn(II) complexes by [2+2] cycloaddition reaction.

    Science.gov (United States)

    Medishetty, Raghavender; Yap, Terence Teck Sheng; Koh, Lip Lin; Vittal, Jagadese J

    2013-10-25

    Two Zn(II) complexes of trans-4-styrylpyridine ligands undergo [2+2] cycloaddition reaction forming Zn(II) complex dimers in a single-crystal to single-crystal (SCSC) manner which were thermally reversible. The dimers are presumed to be the stable intermediates in the formation of 1D coordination polymers upon prolonged exposure to UV light.

  19. Highly reconfigurable microwave photonic single-bandpass filter with complex continuous-time impulse responses.

    Science.gov (United States)

    Xue, Xiaoxiao; Zheng, Xiaoping; Zhang, Hanyi; Zhou, Bingkun

    2012-11-19

    We propose a novel structure of complex-tap microwave photonic filter (MPF) employing an incoherent broadband optical source (BOS) and a programmable optical spectrum processor. By tailoring the optical spectral amplitude and phase, arbitrary complex continuous-time impulse responses of the MPF can be constructed. Frequency responses with a single flat-top, highly chirped, or arbitrary-shape passband are demonstrated, respectively. The passband center can also be tuned in a wide range only limited by the opto-electrical devices. To the best of our knowledge, it is the first demonstration of an incoherent-BOS-based MPF which is single-bandpass, widely tunable, and highly reconfigurable with complex taps.

  20. Technique of complex slime water treatment of coal-mining branch

    OpenAIRE

    Solodov, G. А.; Zhbyr, Е. V.; Papin, А. V.; Nevedrov, А. V.

    2007-01-01

    The possibility of complex slime water treatment at coal-mining and coal-treating plants producing marketable products: power-generating concentrate, coal-water fuel, magnetic fraction, industrial water is shown. A basic process flowsheet of slime water treatment presenting a united technological complex is suggested.

  1. Nonlinear analysis of gas-water/oil-water two-phase flow in complex networks

    CERN Document Server

    Gao, Zhong-Ke; Wang, Wen-Xu

    2014-01-01

    Understanding the dynamics of multi-phase flows has been a challenge in the fields of nonlinear dynamics and fluid mechanics. This chapter reviews our work on two-phase flow dynamics in combination with complex network theory. We systematically carried out gas-water/oil-water two-phase flow experiments for measuring the time series of flow signals which is studied in terms of the mapping from time series to complex networks. Three network mapping methods were proposed for the analysis and identification of flow patterns, i.e. Flow Pattern Complex Network (FPCN), Fluid Dynamic Complex Network (FDCN) and Fluid Structure Complex Network (FSCN). Through detecting the community structure of FPCN based on K-means clustering, distinct flow patterns can be successfully distinguished and identified. A number of FDCN’s under different flow conditions were constructed in order to reveal the dynamical characteristics of two-phase flows. The FDCNs exhibit universal power-law degree distributions. The power-law exponent ...

  2. Letter Report: Stable Hydrogen and Oxygen Isotope Analysis of B-Complex Perched Water Samples

    Energy Technology Data Exchange (ETDEWEB)

    Lee, Brady D. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Moran, James J. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Nims, Megan K. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Saunders, Danielle L. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States)

    2017-04-13

    Fine-grained sediments associated with the Cold Creek Unit at Hanford have caused the formation of a perched water aquifer in the deep vadose zone at the B Complex area, which includes waste sites in the 200-DV-1 Operable Unit and the single-shell tank farms in Waste Management Area B-BX-BY. High levels of contaminants, such as uranium, technetium-99, and nitrate, make this aquifer a continuing source of contamination for the groundwater located a few meters below the perched zone. Analysis of deuterium (2H) and 18-oxygen (18O) of nine perched water samples from three different wells was performed. Samples represent time points from hydraulic tests performed on the perched aquifer using the three wells. The isotope analyses showed that the perched water had δ2H and δ18O ratios consistent with the regional meteoric water line, indicating that local precipitation events at the Hanford site likely account for recharge of the perched water aquifer. Data from the isotope analysis can be used along with pumping and recovery data to help understand the perched water dynamics related to aquifer size and hydraulic control of the aquifer in the future.

  3. Humidity-insensitive water evaporation from molecular complex fluids.

    Science.gov (United States)

    Salmon, Jean-Baptiste; Doumenc, Frédéric; Guerrier, Béatrice

    2017-09-01

    We investigated theoretically water evaporation from concentrated supramolecular mixtures, such as solutions of polymers or amphiphilic molecules, using numerical resolutions of a one-dimensional model based on mass transport equations. Solvent evaporation leads to the formation of a concentrated solute layer at the drying interface, which slows down evaporation in a long-time-scale regime. In this regime, often referred to as the falling rate period, evaporation is dominated by diffusive mass transport within the solution, as already known. However, we demonstrate that, in this regime, the rate of evaporation does not also depend on the ambient humidity for many molecular complex fluids. Using analytical solutions in some limiting cases, we first demonstrate that a sharp decrease of the water chemical activity at high solute concentration leads to evaporation rates which depend weakly on the humidity, as the solute concentration at the drying interface slightly depends on the humidity. However, we also show that a strong decrease of the mutual diffusion coefficient of the solution enhances considerably this effect, leading to nearly independent evaporation rates over a wide range of humidity. The decrease of the mutual diffusion coefficient indeed induces strong concentration gradients at the drying interface, which shield the concentration profiles from humidity variations, except in a very thin region close to the drying interface.

  4. 3D color reconstructions in single DMD holographic display with LED source and complex coding scheme

    Science.gov (United States)

    Chlipała, Maksymilian; Kozacki, Tomasz

    2017-06-01

    In the paper we investigate the possibility of color reconstructions of holograms with a single DMD and incoherent LED source illumination. Holographic display is built with 4F imaging system centering reconstruction volume around the DMD surface. The display design employs complex coding scheme, which allows reconstructing complex wave from a binary hologram. In order to improve the quality of reconstructed holograms time multiplexing method is used. During the optical reconstructions we analyze quality of reconstructed holograms with incoherent RGB light sources as a function of reconstruction distance, present the possibility of 3D hologram reconstruction, and investigate temporal coherence effects in holographic display with the DMD.

  5. Single-photon test of hyper-complex quantum theories using a metamaterial.

    Science.gov (United States)

    Procopio, Lorenzo M; Rozema, Lee A; Wong, Zi Jing; Hamel, Deny R; O'Brien, Kevin; Zhang, Xiang; Dakić, Borivoje; Walther, Philip

    2017-04-21

    In standard quantum mechanics, complex numbers are used to describe the wavefunction. Although this has so far proven sufficient to predict experimental results, there is no theoretical reason to choose them over real numbers or generalizations of complex numbers, that is, hyper-complex numbers. Experiments performed to date have proven that real numbers are insufficient, but the need for hyper-complex numbers remains an open question. Here we experimentally probe hyper-complex quantum theories, studying one of their deviations from complex quantum theory: the non-commutativity of phases. We do so by passing single photons through a Sagnac interferometer containing both a metamaterial with a negative refractive index, and a positive phase shifter. To accomplish this we engineered a fishnet metamaterial to have a negative refractive index at 780 nm. We show that the metamaterial phase commutes with other phases with high precision, allowing us to place limits on a particular prediction of hyper-complex quantum theories.

  6. Single lipid vesicle assay for characterizing single-enzyme kinetics of phospholipid hydrolysis in a complex biological fluid.

    Science.gov (United States)

    Tabaei, Seyed R; Rabe, Michael; Zetterberg, Henrik; Zhdanov, Vladimir P; Höök, Fredrik

    2013-09-25

    Imaging of individual lipid vesicles is used to track single-enzyme kinetics of phospholipid hydrolysis. The method is employed to quantify the catalytic activity of phospholipase A2 (PLA2) in both pure and complex biological fluids. The measurements are demonstrated to offer a subpicomolar limit of detection (LOD) of human secretory PLA2 (sPLA2) in up to 1000-fold-diluted cerebrospinal fluid (CSF). An additional new feature provided by the single-enzyme sensitivity is that information about both relative concentration variations of active sPLA2 in CSF and the specific enzymatic activity can be simultaneously obtained. When CSF samples from healthy controls and individuals diagnosed with Alzheimer's disease (AD) are analyzed, the specific enzymatic activity is found to be preserved within 7% in the different CSF samples whereas the enzyme concentration differs by up to 56%. This suggests that the previously reported difference in PLA2 activity in CSF samples from healthy and AD individuals originates from differences in the PLA2 expression level rather than from the enzyme activity. Conventional ensemble averaging methods used to probe sPLA2 activity do not allow one to obtain such information. Together with an improvement in the LOD of at least 1 order of magnitude compared to that of conventional assays, this suggests that the method will become useful in furthering our understanding of the role of PLA2 in health and disease and in detecting the pharmacodynamic effects of PLA2-targeting drug candidates.

  7. Direct measurement and modulation of single-molecule coordinative bonding forces in a transition metal complex

    DEFF Research Database (Denmark)

    Hao, Xian; Zhu, Nan; Gschneidtner, Tina

    2013-01-01

    remain a daunting challenge. Here we demonstrate an interdisciplinary and systematic approach that enables measurement and modulation of the coordinative bonding forces in a transition metal complex. Terpyridine is derived with a thiol linker, facilitating covalent attachment of this ligand on both gold...... substrate surfaces and gold-coated atomic force microscopy tips. The coordination and bond breaking between terpyridine and osmium are followed in situ by electrochemically controlled atomic force microscopy at the single-molecule level. The redox state of the central metal atom is found to have......Coordination chemistry has been a consistently active branch of chemistry since Werner's seminal theory of coordination compounds inaugurated in 1893, with the central focus on transition metal complexes. However, control and measurement of metal-ligand interactions at the single-molecule level...

  8. In vivo flow mapping in complex vessel networks by single image correlation.

    Science.gov (United States)

    Sironi, Laura; Bouzin, Margaux; Inverso, Donato; D'Alfonso, Laura; Pozzi, Paolo; Cotelli, Franco; Guidotti, Luca G; Iannacone, Matteo; Collini, Maddalena; Chirico, Giuseppe

    2014-12-05

    We describe a novel method (FLICS, FLow Image Correlation Spectroscopy) to extract flow speeds in complex vessel networks from a single raster-scanned optical xy-image, acquired in vivo by confocal or two-photon excitation microscopy. Fluorescent flowing objects produce diagonal lines in the raster-scanned image superimposed to static morphological details. The flow velocity is obtained by computing the Cross Correlation Function (CCF) of the intensity fluctuations detected in pairs of columns of the image. The analytical expression of the CCF has been derived by applying scanning fluorescence correlation concepts to drifting optically resolved objects and the theoretical framework has been validated in systems of increasing complexity. The power of the technique is revealed by its application to the intricate murine hepatic microcirculatory system where blood flow speed has been mapped simultaneously in several capillaries from a single xy-image and followed in time at high spatial and temporal resolution.

  9. Management optimization in Thermal complex through water reuse

    International Nuclear Information System (INIS)

    De Souza, S.; Manganelli, A.; Bertolotto, J.; Leys, P.; Garcia, B.

    2004-01-01

    Water reuse involves the concept of the exploitation of a previously used water, for a new, beneficial purpose. Actually, in Uruguay, thermal water is just utilised for balneological purposes, in this paper is proposed the water reuse taking the excess of used swimming pool water, and using it for heating and greenhouse irrigation, and australian lobster breeding. An important aspect of sustainable thermal water management is the protection of the exploted thermal water resources, so water reuse plays an important role in water resource, and ecosystem management, because it reduces the volume discharged and also reduces the risk of thermal pollution [es

  10. Tetracoordinate Co(II) complexes containing bathocuproine and single molecule magnetism

    Czech Academy of Sciences Publication Activity Database

    Smolko, L.; Černák, J.; Dušek, Michal; Titiš, J.; Boča, R.

    2016-01-01

    Roč. 40, č. 8 (2016), s. 6593-6598 ISSN 1144-0546 R&D Projects: GA MŠk LO1603; GA ČR(CZ) GA15-12653S EU Projects: European Commission(XE) CZ.2.16/3.1.00/24510 Institutional support: RVO:68378271 Keywords : crystal structure * single molecule magnetism * Cu(II) complexes Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 3.269, year: 2016

  11. Mechanosensing of DNA bending in a single specific protein-DNA complex

    Science.gov (United States)

    Le, Shimin; Chen, Hu; Cong, Peiwen; Lin, Jie; Dröge, Peter; Yan, Jie

    2013-12-01

    Many crucial biological processes are regulated by mechanical stimuli. Here, we report new findings that pico-Newton forces can drastically affect the stability of the site-specific DNA binding of a single transcription factor, the E. coli integration host factor (IHF), by stretching a short ~150 nm DNA containing a single IHF binding site. Dynamic binding and unbinding of single IHF were recorded and analyzed for the force-dependent stability of the IHF-DNA complex. Our results demonstrate that the IHF-DNA interaction is fine tuned by force in different salt concentration and temperature over physiological ranges, indicating that, besides other physiological factors, force may play equally important role in transcription regulation. These findings have broad implications with regard to general mechanosensitivity of site-specific DNA bending proteins.

  12. Water structure near single and multi-layer nanoscopic hydrophobic ...

    Indian Academy of Sciences (India)

    Wintec

    Abstract. We have performed a series of molecular dynamics simulations of water containing two nano- scopic hydrophobic plates to investigate the modifications of the density and hydrogen bond distributions of water in the vicinity of the surfaces. Our primary goal is to look at the effects of plate thickness, solute–.

  13. Sono-chemiluminescence from a single cavitation bubble in water

    International Nuclear Information System (INIS)

    Brotchie, Adam; Shchukin, Dmitry; Moehwald, Helmuth; Schneider, Julia; Pflieger, Rachel

    2012-01-01

    In summary, this study has revealed the conditions required for a single bubble to be sono-chemically active. Evidence of radical-induced processes surrounding the bubble was only observed below the SL threshold, where the bubble was not spatially stable, and did not correlate with emission from excited molecular states inside the bubble. Moreover, this work substantiates recent progress that has been made in bridging the gap between single and multi-bubble cavitation. (authors)

  14. Single-molecule transport across an individual biomimetic nuclear pore complex

    Science.gov (United States)

    Kowalczyk, Stefan W.; Kapinos, Larisa; Blosser, Timothy R.; Magalhães, Tomás; van Nies, Pauline; Lim, Roderick Y. H.; Dekker, Cees

    2011-07-01

    Nuclear pore complexes regulate the selective exchange of RNA and proteins across the nuclear envelope in eukaryotic cells. Biomimetic strategies offer new opportunities to investigate this remarkable transport phenomenon. Here, we show selective transport of proteins across individual biomimetic nuclear pore complexes at the single-molecule level. Each biomimetic complex is constructed by covalently tethering either Nup98 or Nup153 (phenylalanine-glycine (FG) nucleoporins) to a solid-state nanopore. Individual translocation events are monitored using ionic current measurements with sub-millisecond temporal resolution. Transport receptors (Impβ) proceed with a dwell time of ~2.5 ms for both Nup98- and Nup153-coated pores, whereas the passage of non-specific proteins is strongly inhibited with different degrees of selectivity. For pores up to ~25 nm in diameter, Nups form a dense and low-conducting barrier, whereas they adopt a more open structure in larger pores. Our biomimetic nuclear pore complex provides a quantitative platform for studying nucleocytoplasmic transport phenomena at the single-molecule level in vitro.

  15. Processing of complex shapes with single-mode resonant frequency microwave applicators

    International Nuclear Information System (INIS)

    Fellows, L.A.; Delgado, R.; Hawley, M.C.

    1994-01-01

    Microwave processing is an alternative to conventional composite processing techniques. Single-mode microwave applicators efficiently couple microwave energy into the composite. The application of the microwave energy is greatly affected by the geometry of the composite. In the single mode microwave applicator, two types of modes are available. These modes are best suited to processing flat planar samples or cylindrical samples with geometries that align with the electric fields. Mode-switching is alternating between different electromagnetic modes with the intelligent selection of the modes to alleviate undesirable temperature profiles. This method has improved the microwave heating profiles of materials with complex shapes that do not align with either type of electric field. Parts with two different complex geometries were fabricated from a vinyl toluene/vinyl ester resin with a continuous glass fiber reinforcement by autoclaving and by microwave techniques. The flexural properties of the microwave processed samples were compared to the flexural properties of autoclaved samples. The trends of the mechanical properties for the complex shapes were consistent with the results of experiments with flat panels. This demonstrated that mode-switching techniques are as applicable for the complex shapes as they are for the simpler flat panel geometry

  16. Single-shot parallel full range complex Fourier-domain optical coherence tomography

    International Nuclear Information System (INIS)

    Huang Bingjie; Bu Peng; Nan Nan; Wang Xiangzhao

    2011-01-01

    We present a method of parallel full range complex Fourier-domain optical coherence tomography (FDOCT) that is capable of acquiring an artifacts-free two-dimensional (2-D) cross-sectional image, i.e. a full range B-scan tomogram, by a single shot of 2-D CCD camera. This method is based on a spatial carrier technique, in which the spatial carrier-frequency is instantaneously introduced into the 2-D spectral interferogram registered in parallel FDOCT by using a grating-generated reference beam. The spatial-carrier-contained 2-D spectral interferogram is processed through Fourier transformation to obtain a complex 2-D spectral interferogram. From the 2-D complex spectral interferomgram, a full range B-scan tomogram is reconstructed. The principle of our method is confirmed by imaging an onion sample.

  17. Predictive Models for the Free Energy of Hydrogen Bonded Complexes with Single and Cooperative Hydrogen Bonds.

    Science.gov (United States)

    Glavatskikh, Marta; Madzhidov, Timur; Solov'ev, Vitaly; Marcou, Gilles; Horvath, Dragos; Varnek, Alexandre

    2016-12-01

    In this work, we report QSPR modeling of the free energy ΔG of 1 : 1 hydrogen bond complexes of different H-bond acceptors and donors. The modeling was performed on a large and structurally diverse set of 3373 complexes featuring a single hydrogen bond, for which ΔG was measured at 298 K in CCl 4 . The models were prepared using Support Vector Machine and Multiple Linear Regression, with ISIDA fragment descriptors. The marked atoms strategy was applied at fragmentation stage, in order to capture the location of H-bond donor and acceptor centers. Different strategies of model validation have been suggested, including the targeted omission of individual H-bond acceptors and donors from the training set, in order to check whether the predictive ability of the model is not limited to the interpolation of H-bond strength between two already encountered partners. Successfully cross-validating individual models were combined into a consensus model, and challenged to predict external test sets of 629 and 12 complexes, in which donor and acceptor formed single and cooperative H-bonds, respectively. In all cases, SVM models outperform MLR. The SVM consensus model performs well both in 3-fold cross-validation (RMSE=1.50 kJ/mol), and on the external test sets containing complexes with single (RMSE=3.20 kJ/mol) and cooperative H-bonds (RMSE=1.63 kJ/mol). © 2016 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  18. Diethylenetriamine/diamines/copper (II complexes [Cu(dien(NN]Br2: Synthesis, solvatochromism, thermal, electrochemistry, single crystal, Hirshfeld surface analysis and antibacterial activity

    Directory of Open Access Journals (Sweden)

    Fatima Abu Saleemh

    2017-09-01

    Full Text Available Two dicationic water soluble mixed triamine/diamine copper (II complexes, of general formula [Cu(dienNN]Br2 (1–2 [dien = diethelenetriamine and NN is en = ethylenediamine or Me4en = N,N′,N,N′-tetramethylethylenediamine] were prepared under ultrasonic mode with a relatively high yield. These complexes were characterized by elemental microanalysis, UV visible IR spectroscopy, and thermal and electrochemical techniques. In addition, complex 2 structure was solved by X-ray single crystal and Hirshfeld surface analysis. The complex exhibits a distorted square pyramidal coordination environment around Cu(II centre. The solvatochromism of the desired complexes was investigated in water and other suitable organic solvents. The results show that the Guttmann’s DN parameter values of the solvents have mainly contributed to the shift of the d–d absorption band towards the linear increase in the wavelength of the absorption maxima of the complexes. The complex 1 showed higher antibacterial activity against the studied microorganisms compared to complex 2. Both complexes revealed promising antibacterial activities.

  19. From isolated light-harvesting complexes to the thylakoid membrane: a single-molecule perspective

    Science.gov (United States)

    Gruber, J. Michael; Malý, Pavel; Krüger, Tjaart P. J.; Grondelle, Rienk van

    2018-01-01

    The conversion of solar radiation to chemical energy in plants and green algae takes place in the thylakoid membrane. This amphiphilic environment hosts a complex arrangement of light-harvesting pigment-protein complexes that absorb light and transfer the excitation energy to photochemically active reaction centers. This efficient light-harvesting capacity is moreover tightly regulated by a photoprotective mechanism called non-photochemical quenching to avoid the stress-induced destruction of the catalytic reaction center. In this review we provide an overview of single-molecule fluorescence measurements on plant light-harvesting complexes (LHCs) of varying sizes with the aim of bridging the gap between the smallest isolated complexes, which have been well-characterized, and the native photosystem. The smallest complexes contain only a small number (10-20) of interacting chlorophylls, while the native photosystem contains dozens of protein subunits and many hundreds of connected pigments. We discuss the functional significance of conformational dynamics, the lipid environment, and the structural arrangement of this fascinating nano-machinery. The described experimental results can be utilized to build mathematical-physical models in a bottom-up approach, which can then be tested on larger in vivo systems. The results also clearly showcase the general property of biological systems to utilize the same system properties for different purposes. In this case it is the regulated conformational flexibility that allows LHCs to switch between efficient light-harvesting and a photoprotective function.

  20. Interaction of anticancer Ru(III) complexes with single stranded and duplex DNA model systems.

    Science.gov (United States)

    Musumeci, Domenica; Rozza, Lucia; Merlino, Antonello; Paduano, Luigi; Marzo, Tiziano; Massai, Lara; Messori, Luigi; Montesarchio, Daniela

    2015-08-21

    The interaction of the anticancer Ru(iii) complex AziRu - in comparison with its analogue NAMI-A, currently in advanced clinical trials as an antimetastatic agent - with DNA model systems, both single stranded and duplex oligonucleotides, was investigated using a combined approach, including absorption UV-vis spectroscopy, circular dichroism (CD) and electrospray mass spectrometry (ESI-MS) techniques. UV-vis absorption spectra of the Ru complexes were recorded at different times in a pseudo-physiological solution, to monitor the ligand exchange processes in the absence and in the presence of the examined oligonucleotides. CD experiments provided information on the overall conformational changes of the DNA model systems induced by these metal complexes. UV- and CD-monitored thermal denaturation studies were performed to analyse the effects of AziRu and NAMI-A on the stability of the duplex structures. ESI-MS experiments, carried out on the oligonucleotide/metal complex mixtures under investigation, allowed us to detect the formation of stable adducts between the guanine-containing oligomers and the ruthenium complexes. These data unambiguously demonstrate that both AziRu and NAMI-A can interact with the DNA model systems. Although very similar in their structures, the two metal compounds manifest a markedly different reactivity with the examined sequences, respectively, with either a naked Ru(3+) ion or a Ru(Im)(3+) (Im = imidazole) fragment being incorporated into the oligonucleotide structure via stable linkages.

  1. Complex admixtures of clathrate hydrates in a water desalination method

    Science.gov (United States)

    Simmons, Blake A [San Francisco, CA; Bradshaw, Robert W [Livermore, CA; Dedrick, Daniel E [Berkeley, CA; Anderson, David W [Riverbank, CA

    2009-07-14

    Disclosed is a method that achieves water desalination by utilizing and optimizing clathrate hydrate phenomena. Clathrate hydrates are crystalline compounds of gas and water that desalinate water by excluding salt molecules during crystallization. Contacting a hydrate forming gaseous species with water will spontaneously form hydrates at specific temperatures and pressures through the extraction of water molecules from the bulk phase followed by crystallite nucleation. Subsequent dissociation of pure hydrates yields fresh water and, if operated correctly, allows the hydrate-forming gas to be efficiently recycled into the process stream.

  2. Ruthenium or osmium complexes and their uses as catalysts for water oxidation

    Science.gov (United States)

    Corbea, Javier Jesus Concepcion; Chen, Zuofeng; Jurss, Jonah Wesley; Templeton, Joseph L.; Hoertz, Paul; Meyer, Thomas J.

    2013-09-03

    The present invention provides ruthenium or osmium complexes and their uses as a catalyst for catalytic water oxidation. Another aspect of the invention provides an electrode and photo-electrochemical cells for electrolysis of water molecules.

  3. Ruthenium or osmium complexes and their uses as catalysts for water oxidation

    Energy Technology Data Exchange (ETDEWEB)

    Concepcion Corbea, Javier Jesus; Chen, Zuofeng; Jurss, Jonah Wesley; Templeton, Joseph L; Hoertz, Paul; Meyer, Thomas J

    2014-10-28

    The present invention provides ruthenium or osmium complexes and their uses as a catalyst for catalytic water oxidation. Another aspect of the invention provides an electrode and photo-electrochemical cells for electrolysis of water molecules.

  4. Ruthenium or osmium complexes and their uses as catalysts for water oxidation

    Energy Technology Data Exchange (ETDEWEB)

    Corbea, Javier Jesus Concepcion; Chen, Zoufeng; Jurss, Jonah Wesley; Templeton, Joseph L.; Hoertz, Paul; Meyer, Thomas J.

    2016-06-07

    The present invention provides ruthenium or osmium complexes and their uses as a catalyst for catalytic water oxidation. Another aspect of the invention provides an electrode and photo-electrochemical cells for electrolysis of water molecules.

  5. Single-molecule resolution of G protein-coupled receptor (GPCR) complexes.

    Science.gov (United States)

    Jonas, Kim C; Huhtaniemi, Ilpo; Hanyaloglu, Aylin C

    2016-01-01

    The organization of G protein-coupled receptors (GPCRs) into dimers and higher-order oligomers has provided a potential mechanistic system in defining complex GPCR responses. Despite being studied for nearly 20 years it has, and still is, been an area of controversy. Although technology has developed to quantitatively measure these associations in real time, identify the structural interfaces and even systems to understand the physiological significance of di/oligomerization, key questions remain outstanding including the role of each individual complex from the monomer to the higher-order oligomer, in their native system. Recently, single-molecule microscopy approaches have provided the tools to directly visualize individual GPCRs in dimers and oligomers, though as with any technological development each have their advantages and limitations. This chapter will describe these recent developments in single-molecule fluorescent microscopy, focusing on our recent application of super-resolution imaging of the GPCR for the luteinizing hormone/chorionic gonadotropin to quantify GPCR monomers and formation of protomers in to dimers and distinct oligomeric forms. We present our approach, considerations, strategy, and challenges to visualize this receptor beyond the light diffraction limit via photoactivated localization microscopy with photoactivatable dyes. The addition of super-resolution approaches to the GPCR "nano-tool kit" will pave the way for novel avenues to answer outstanding questions regarding the existence and significance of these complexes to GPCR signaling. Copyright © 2016 Elsevier Inc. All rights reserved.

  6. Water structure near single and multi-layer nanoscopic hydrophobic ...

    Indian Academy of Sciences (India)

    Wintec

    balance between the loss of energy due to hydrogen bond network disruption, cavity repulsion potential and offset of the same by attractive component of the solute–water interactions. Our studies with different system sizes show that the essential features of solvation properties, e.g. wetting and dewetting characteristics for ...

  7. Electrical manipulation of spin states in a single electrostatically gated transition-metal complex

    DEFF Research Database (Denmark)

    Osorio, Edgar A; Moth-Poulsen, Kasper; van der Zant, Herre S J

    2010-01-01

    We demonstrate an electrically controlled high-spin (S = 5/2) to low-spin (S = 1/2) transition in a three-terminal device incorporating a single Mn(2+) ion coordinated by two terpyridine ligands. By adjusting the gate-voltage we reduce the terpyridine moiety and thereby strengthen the ligand......-field on the Mn-atom. Adding a single electron thus stabilizes the low-spin configuration and the corresponding sequential tunnelling current is suppressed by spin-blockade. From low-temperature inelastic cotunneling spectroscopy, we infer the magnetic excitation spectrum of the molecule and uncover also...... a strongly gate-dependent singlet-triplet splitting on the low-spin side. The measured bias-spectroscopy is shown to be consistent with an exact diagonalization of the Mn-complex, and an interpretation of the data is given in terms of a simplified effective model....

  8. Using continuous underway isotope measurements to map water residence time in hydrodynamically complex tidal environments

    Science.gov (United States)

    Downing, Bryan D.; Bergamaschi, Brian; Kendall, Carol; Kraus, Tamara; Dennis, Kate J.; Carter, Jeffery A.; von Dessonneck, Travis

    2016-01-01

    Stable isotopes present in water (δ2H, δ18O) have been used extensively to evaluate hydrological processes on the basis of parameters such as evaporation, precipitation, mixing, and residence time. In estuarine aquatic habitats, residence time (τ) is a major driver of biogeochemical processes, affecting trophic subsidies and conditions in fish-spawning habitats. But τ is highly variable in estuaries, owing to constant changes in river inflows, tides, wind, and water height, all of which combine to affect τ in unpredictable ways. It recently became feasible to measure δ2H and δ18O continuously, at a high sampling frequency (1 Hz), using diffusion sample introduction into a cavity ring-down spectrometer. To better understand the relationship of τ to biogeochemical processes in a dynamic estuarine system, we continuously measured δ2H and δ18O, nitrate and water quality parameters, on board a small, high-speed boat (5 to >10 m s–1) fitted with a hull-mounted underwater intake. We then calculated τ as is classically done using the isotopic signals of evaporation. The result was high-resolution (∼10 m) maps of residence time, nitrate, and other parameters that showed strong spatial gradients corresponding to geomorphic attributes of the different channels in the area. The mean measured value of τ was 30.5 d, with a range of 0–50 d. We used the measured spatial gradients in both τ and nitrate to calculate whole-ecosystem uptake rates, and the values ranged from 0.006 to 0.039 d–1. The capability to measure residence time over single tidal cycles in estuaries will be useful for evaluating and further understanding drivers of phytoplankton abundance, resolving differences attributable to mixing and water sources, explicitly calculating biogeochemical rates, and exploring the complex linkages among time-dependent biogeochemical processes in hydrodynamically complex environments such as estuaries.

  9. Design of Water Temperature Control System Based on Single Chip Microcomputer

    Science.gov (United States)

    Tan, Hanhong; Yan, Qiyan

    2017-12-01

    In this paper, we mainly introduce a multi-function water temperature controller designed with 51 single-chip microcomputer. This controller has automatic and manual water, set the water temperature, real-time display of water and temperature and alarm function, and has a simple structure, high reliability, low cost. The current water temperature controller on the market basically use bimetal temperature control, temperature control accuracy is low, poor reliability, a single function. With the development of microelectronics technology, monolithic microprocessor function is increasing, the price is low, in all aspects of widely used. In the water temperature controller in the application of single-chip, with a simple design, high reliability, easy to expand the advantages of the function. Is based on the appeal background, so this paper focuses on the temperature controller in the intelligent control of the discussion.

  10. Enumeration of Combinatorial Classes of Single Variable Complex Polynomial Vector Fields

    DEFF Research Database (Denmark)

    Dias, Kealey

    A vector field in the space of degree d monic, centered single variable complex polynomial vector fields has a combinatorial structure which can be fully described by a combinatorial data set consisting of an equivalence relation and a marked subset on the integers mod 2d-2, satisfying certain...... in a valid way. We first enumerate all combinatorial classes with respect to degree d, and then we enumerate the combinatorial classes having a specific dimension q in parameter space. In both cases, a recursion equation and implicit expressions for the algebraic generating functions are calculated...

  11. Free radical homopolymerization of a vinylferrocene/cyclodextrin complex in water

    Directory of Open Access Journals (Sweden)

    Helmut Ritter

    2010-06-01

    Full Text Available We report the radical initiated homopolymerization of a soluble vinylferrocene cyclodextrin-complex in water. Uncomplexed vinylferrocene 1 and the corresponding homopolymer are hydrophobic and completely insoluble in water. Complexation of 1 with methyl-β-cyclodextrin 2 results in clearly water-soluble structures due to incorporation of the ferrocene moiety into the cyclodextrin cavity. After free radical polymerization of the water-soluble complexed monomer, corresponding to polyvinylferrocene (PVFc, the water-soluble polymer is obtained due to the host guest interactions. Those polymeric complexes are stable in water up to about 90 °C. Above this temperature the polymer precipitates due to decomplexation. The complex was investigated by 1H NMR spectrometry, dynamic light scattering (DLS, differential scanning calorimetry (DSC, and lower critical solution temperature (LCST measurements.

  12. Structure-Based Analysis of Single Nucleotide Variants in the Renin-Angiotensinogen Complex.

    Science.gov (United States)

    Brown, David K; Sheik Amamuddy, Olivier; Tastan Bishop, Özlem

    2017-06-01

    The renin-angiotensin system (RAS) plays an important role in regulating blood pressure and controlling sodium levels in the blood. Hyperactivity of this system has been linked to numerous conditions including hypertension, kidney disease, and congestive heart failure. Three classes of drugs have been developed to inhibit RAS. In this study, we provide a structure-based analysis of the effect of single nucleotide variants (SNVs) on the interaction between renin and angiotensinogen with the aim of revealing important residues and potentially damaging variants for further inhibitor design purposes. To identify SNVs that have functional and potentially damaging effects on the renin-angiotensinogen complex and to use computational approaches to investigate how SNVs might have damaging effects. A comprehensive set of all known SNVs in the renin and angiotensinogen proteins was extracted from the HUMA database. This dataset was filtered by removing synonymous and missense variants and using the VAPOR pipeline to predict which variants were likely to be deleterious. Variants in the filtered dataset were modeled into the renin-angiotensinogen complex using MODELLER and subjected to molecular dynamics simulations using GROMACS. The residue interaction networks of the resultant trajectories were analyzed using graph theory. This research identified important SNVs in the interface of RAS and showed how they might affect the function of the proteins. For instance, the mutant complex containing the variant P40L in angiotensinogen caused instability in the complex, indicating that this mutation plays an important role in disrupting the interaction between renin and angiotensinogen. The mutant complex containing the SNV A188V in renin was shown to have significantly increased fluctuation in the residue interaction networks. D104N in renin, associated with renal tubular dysgenesis, caused increased rigidity in the protein complex comparison to the wild type, which probably in turn

  13. Synthesis and Characterization of Hexahapto-Chromium Complexes of Single-Walled Carbon Nanotubes

    KAUST Repository

    Kalinina, Irina

    2016-12-17

    This chapter employs purified pristine single-walled carbon nanotubes (SWNTs) and octadecylaminefunctionalized-SWNTs. These SWNTs are employed for investigate the potential of the SWNT sidewall to function as a hexahapto ligand for chromium (Cr), with in-depth characterization of the products using some of the techniques, such as thermogravimetric analysis (TGA), transmission electron microscopy (TEM), x-ray photoelectron spectroscopy (XPS). Purified electric arc (EA)-produced SWNTs (P2-SWNT) and octadecylaminefunctionalized SWNTs were obtained from Carbon Solutions, Inc. The TEM images show the removal of the Cr particles from the outer surface of the SWNT bundles in the SWNT-Cr complexes after decomplexation; Cr attachment to the surface of the as-prepared complexes (η6-SWNT)Cr(CO)3 and (η6-SWNT-CONH(CH2)17CH3)Cr(CO)3 is clearly evident. The positions of the bands in the Raman spectra of SWNTs are sensitive to doping and thus the chapter examines the effect of complexation of the Cr(CO)3 and Cr(η6-benzene) units on the position of the G and 2D bands in the (η6-SWNT)Cr(CO)3 and (η6-SWNT)Cr(η6-benzene) complexes.

  14. Hydrogen-related complexes in Li-diffused ZnO single crystals

    Energy Technology Data Exchange (ETDEWEB)

    Corolewski, Caleb D. [Materials Science and Engineering Program, Washington State University, Pullman, Washington 99164-2814 (United States); Parmar, Narendra S.; Lynn, Kelvin G. [Center for Materials Research, Washington State University, Pullman, Washington 99164-2814 (United States); McCluskey, Matthew D., E-mail: mattmcc@wsu.edu [Materials Science and Engineering Program, Washington State University, Pullman, Washington 99164-2814 (United States); Department of Physics and Astronomy, Washington State University, Pullman, Washington 99164-2814 (United States)

    2016-07-21

    Zinc oxide (ZnO) is a wide band gap semiconductor and a potential candidate for next generation white solid state lighting applications. In this work, hydrogen-related complexes in lithium diffused ZnO single crystals were studied. In addition to the well-known Li-OH complex, several other hydrogen defects were observed. When a mixture of Li{sub 2}O and ZnO is used as the dopant source, zinc vacancies are suppressed and the bulk Li concentration is very high (>10{sup 19 }cm{sup −3}). In that case, the predominant hydrogen complex has a vibrational frequency of 3677 cm{sup −1}, attributed to surface O-H species. When Li{sub 2}CO{sub 3} is used, a structured blue luminescence band and O-H mode at 3327 cm{sup −1} are observed at 10 K. These observations, along with positron annihilation measurements, suggest a zinc vacancy–hydrogen complex, with an acceptor level ∼0.3 eV above the valence-band maximum. This relatively shallow acceptor could be beneficial for p-type ZnO.

  15. Network structure and institutional complexity in an ecology of water management games

    Directory of Open Access Journals (Sweden)

    Mark Lubell

    2014-12-01

    Full Text Available Social-ecological systems are governed by a complex of ecology of games featuring multiple actors, policy institutions, and issues, and not just single institutions operating in isolation. We update Long's (1958 ecology of games to analyze the coordinating roles of actors and institutions in the context of the ecology of water management games in San Francisco Bay, California. The ecology of games is operationalized as a bipartite network with actors participating in institutions, and exponential random graph models are used to test hypotheses about the structural features of the network. We found that policy coordination is facilitated mostly by federal and state agencies and collaborative institutions that span geographic boundaries. Network configurations associated with closure show the most significant departures from the predicted model values, consistent with the Berardo and Scholz (2010 "risk hypothesis" that closure is important for solving cooperation problems.

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

    Indian Academy of Sciences (India)

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

  17. Performance of single cylinder, direct injection Diesel engine using water fuel emulsions

    International Nuclear Information System (INIS)

    Abu-Zaid, M.

    2004-01-01

    A single cylinder Diesel engine study of water-in-Diesel emulsions was conducted to investigate the effect of water emulsification on the engine performance and gases exhaust temperature. Emulsified Diesel fuels of 0, 5, 10, 15 and 20 water/Diesel ratios by volume, were used in a single cylinder, direct injection Diesel engine, operating at 1200-3300 rpm. The results indicate that the addition of water in the form of emulsion improves combustion efficiency. The engine torque, power and brake thermal efficiency increase as the water percentage in the emulsion increases. The average increase in the brake thermal efficiency for 20% water emulsion is approximately 3.5% over the use of Diesel for the engine speed range studied. The proper brake specific fuel consumption and gases exhaust temperature decrease as the percentage of water in the emulsion increases

  18. Single-molecule magnet behavior in 2,2’-bipyrimidine-bridged dilanthanide complexes

    Directory of Open Access Journals (Sweden)

    Wen Yu

    2016-01-01

    Full Text Available A series of 2,2’-bipyrimidine-bridged dinuclear lanthanide complexes with the general formula [Ln(tmhd3]2bpm (tmhd = 2,2,6,6-tetramethyl-3,5-heptanedionate, bpm = 2,2’-bipyrimidine, Ln = Gd(III, 1; Tb(III, 2; Dy(III, 3; Ho(III, 4 and Er(III, 5 has been synthesized and characterized. Sublimation of [Tb(tmhd3]2bpm onto a Au(111 surface leads to the formation of a homogeneous film with hexagonal pattern, which was studied by scanning tunneling microscopy (STM. The bulk magnetic properties of all complexes have been studied comprehensively. The dynamic magnetic behavior of the Dy(III and Er(III compounds clearly exhibits single molecule magnet (SMM characteristics with an energy barrier of 97 and 25 K, respectively. Moreover, micro-SQUID measurements on single crystals confirm their SMM behavior with the presence of hysteresis loops.

  19. Single and double long pulse laser ablation of aluminum induced in air and water ambient

    Energy Technology Data Exchange (ETDEWEB)

    Akbari Jafarabadi, Marzieh; Mahdieh, Mohammad Hossein, E-mail: mahdm@iust.ac.ir

    2017-02-28

    Highlights: • Laser ablation of aluminum target by single and double pulse (∼ 5 ns delay) in ambient air and distilled water • Comparing with air, in ambient water, plasma confinement results in higher crater depth. • In comparison with single pulse laser ablation, the absorption of the laser pulse energy is higher for double pulse regime. • As a result of ablated material expansion, the crater depth is decreased if the target is placed at lower depth. - Abstract: In this paper, single pulse and double pulse laser ablation of an aluminum target in two interaction ambient was investigated experimentally. The interaction was performed by nanosecond Nd:YAG laser beam in air and four depths (i.e. 9, 13, 17, and 21 mm) of distilled water ambient. The irradiation was carried out in single and collinear double pulse configurations in both air and liquid ambient. Crater geometry (depth and diameter) was measured by an optical microscope. The results indicated that the crater geometry strongly depends on both single pulse and double pulse configurations and interaction ambient. In single pulse regime, the crater diameter is higher for all water depths compared to that of air. However, the crater depth, depend on water depth, is higher or lower than the crater depth in air. In double pulse laser ablation, there are greater values for both crater diameters and crater depths in the water.

  20. Single particle electron microscopy reconstruction of the exosome complex using the random conical tilt method.

    Science.gov (United States)

    Liu, Xueqi; Wang, Hong-Wei

    2011-03-28

    Single particle electron microscopy (EM) reconstruction has recently become a popular tool to get the three-dimensional (3D) structure of large macromolecular complexes. Compared to X-ray crystallography, it has some unique advantages. First, single particle EM reconstruction does not need to crystallize the protein sample, which is the bottleneck in X-ray crystallography, especially for large macromolecular complexes. Secondly, it does not need large amounts of protein samples. Compared with milligrams of proteins necessary for crystallization, single particle EM reconstruction only needs several micro-liters of protein solution at nano-molar concentrations, using the negative staining EM method. However, despite a few macromolecular assemblies with high symmetry, single particle EM is limited at relatively low resolution (lower than 1 nm resolution) for many specimens especially those without symmetry. This technique is also limited by the size of the molecules under study, i.e. 100 kDa for negatively stained specimens and 300 kDa for frozen-hydrated specimens in general. For a new sample of unknown structure, we generally use a heavy metal solution to embed the molecules by negative staining. The specimen is then examined in a transmission electron microscope to take two-dimensional (2D) micrographs of the molecules. Ideally, the protein molecules have a homogeneous 3D structure but exhibit different orientations in the micrographs. These micrographs are digitized and processed in computers as "single particles". Using two-dimensional alignment and classification techniques, homogenous molecules in the same views are clustered into classes. Their averages enhance the signal of the molecule's 2D shapes. After we assign the particles with the proper relative orientation (Euler angles), we will be able to reconstruct the 2D particle images into a 3D virtual volume. In single particle 3D reconstruction, an essential step is to correctly assign the proper orientation

  1. Single-channel blind separation using pseudo-stereo mixture and complex 2-D histogram.

    Science.gov (United States)

    Tengtrairat, N; Gao, Bin; Woo, W L; Dlay, S S

    2013-11-01

    A novel single-channel blind source separation (SCBSS) algorithm is presented. The proposed algorithm yields at least three benefits of the SCBSS solution: 1) resemblance of a stereo signal concept given by one microphone; 2) independent of initialization and a priori knowledge of the sources; and 3) it does not require iterative optimization. The separation process consists of two steps: 1) estimation of source characteristics, where the source signals are modeled by the autoregressive process and 2) construction of masks using only the single-channel mixture. A new pseudo-stereo mixture is formulated by weighting and time-shifting the original single-channel mixture. This creates an artificial mixing system whose parameters will be estimated through our proposed weighted complex 2-D histogram. In this paper, we derive the separability of the proposed mixture model. Conditions required for unique mask construction based on maximum likelihood are also identified. Finally, experimental testing on both synthetic and real-audio sources is conducted to verify that the proposed algorithm yields superior performance and is computationally very fast compared with existing methods.

  2. Ensemble and single-molecule studies on fluorescence quenching in transition metal bipyridine-complexes.

    Directory of Open Access Journals (Sweden)

    Dominik Brox

    Full Text Available Beyond their use in analytical chemistry fluorescent probes continuously gain importance because of recent applications of single-molecule fluorescence spectroscopy to monitor elementary reaction steps. In this context, we characterized quenching of a fluorescent probe by different metal ions with fluorescence spectroscopy in the bulk and at the single-molecule level. We apply a quantitative model to explain deviations from existing standard models for fluorescence quenching. The model is based on a reversible transition from a bright to a dim state upon binding of the metal ion. We use the model to estimate the stability constants of complexes with different metal ions and the change of the relative quantum yield of different reporter dye labels. We found ensemble data to agree widely with results from single-molecule experiments. Our data indicates a mechanism involving close molecular contact of dye and quenching moiety which we also found in molecular dynamics simulations. We close the manuscript with a discussion of possible mechanisms based on Förster distances and electrochemical potentials which renders photo-induced electron transfer to be more likely than Förster resonance energy transfer.

  3. Thermodynamic Study of Water Activity of Single Strong Electrolytes

    Directory of Open Access Journals (Sweden)

    Seyed Hossein Hashemi

    2017-06-01

    Full Text Available Today, due to the natural decline of oil exploitation, the use of methods of oil recovery, has made significant progress. However, these methods are accompanied by accumulation and deposition of mineral deposits in oil field installations. In the present study, aqueous solutions, strontium sulfate, barium sulfate, manganese sulfate and nickel sulfate are studied, in terms of EUNIQUAC model and genetic algorithms. Based on the findings of this article, as temperature increases, in order to increase the solubility of the system, the ionic strength decreases; but with increasing pressure, the solubility of barium sulfate increases. Meanwhile, in this article, to evaluate water activity, aqueous solutions of manganese sulfate and nickel sulfate is studied.

  4. Complex network analysis in inclined oil–water two-phase flow

    International Nuclear Information System (INIS)

    Zhong-Ke, Gao; Ning-De, Jin

    2009-01-01

    Complex networks have established themselves in recent years as being particularly suitable and flexible for representing and modelling many complex natural and artificial systems. Oil–water two-phase flow is one of the most complex systems. In this paper, we use complex networks to study the inclined oil–water two-phase flow. Two different complex network construction methods are proposed to build two types of networks, i.e. the flow pattern complex network (FPCN) and fluid dynamic complex network (FDCN). Through detecting the community structure of FPCN by the community-detection algorithm based on K-means clustering, useful and interesting results are found which can be used for identifying three inclined oil–water flow patterns. To investigate the dynamic characteristics of the inclined oil–water two-phase flow, we construct 48 FDCNs under different flow conditions, and find that the power-law exponent and the network information entropy, which are sensitive to the flow pattern transition, can both characterize the nonlinear dynamics of the inclined oil–water two-phase flow. In this paper, from a new perspective, we not only introduce a complex network theory into the study of the oil–water two-phase flow but also indicate that the complex network may be a powerful tool for exploring nonlinear time series in practice. (general)

  5. Genetic and biochemical identification of a novel single-stranded DNA binding complex in Haloferax volcanii

    Directory of Open Access Journals (Sweden)

    Amy eStroud

    2012-06-01

    Full Text Available Single-stranded DNA binding proteins play an essential role in DNA replication and repair. They use oligosaccharide-binding folds, a five-stranded ß-sheet coiled into a closed barrel, to bind to single-stranded DNA thereby protecting and stabilizing the DNA. In eukaryotes the single-stranded DNA binding protein is known as replication protein A (RPA and consists of three distinct subunits that function as a heterotrimer. The bacterial homolog is termed single-stranded DNA-binding protein (SSB and functions as a homotetramer. In the archaeon Haloferax volcanii there are three genes encoding homologs of RPA. Two of the rpa genes (rpa1 and rpa3 exist in operons with a novel gene specific to Euryarchaeota, this gene encodes a protein that we have termed rpa-associated protein (RPAP. The rpap genes encode proteins belonging to COG3390 group and feature oligosaccharide-binding folds, suggesting that they might cooperate with RPA in binding to single-stranded DNA. Our genetic analysis showed that rpa1 and rpa3 deletion mutants have differing phenotypes; only ∆rpa3 strains are hypersensitive to DNA damaging agents. Deletion of the rpa3-associated gene rpap3 led to similar levels of DNA damage sensitivity, as did deletion of the rpa3 operon, suggesting that RPA3 and RPAP3 function in the same pathway. Protein pull-downs involving recombinant hexahistidine-tagged RPAs showed that RPA3 co-purifies with RPAP3, and RPA1 co-purifies with RPAP1. This indicates that the RPAs interact only with their respective associated proteins; this was corroborated by the inability to construct rpa1 rpap3 and rpa3 rpap1 double mutants. This is the first report investigating the individual function of the archaeal COG3390 RPA-associated proteins. We have shown genetically and biochemically that the RPAPs interact with their respective RPAs, and have uncovered a novel single-stranded DNA binding complex that is unique to Euryarchaeota.

  6. [Complex technology for water and wastewater disinfection and its industrial realization in prototype unit].

    Science.gov (United States)

    Arakcheev, E N; Brunman, V E; Brunman, M V; Konyashin, A V; Dyachenko, V A; Petkova, A P

    Usage of complex automated electrolysis unit for drinking water disinfection and wastewater oxidation and coagulation is scoped, its ecological and energy efficiency is shown. Properties of technological process of anolyte production using membrane electrolysis of brine for water disinfection in municipal pipelines and potassium ferrate production using electrochemical dissolution of iron anode in NaOH solution for usage in purification plants are listed. Construction of modules of industrial prototype for anolyte and ferrate production and applied aspects of automation of complex electrolysis unit are proved. Results of approbation of electrolytic potassium ferrate for drinking water disinfection and wastewater, rain water and environmental water oxidation and coagulation are shown.

  7. Complex shapes self-assembled from single-stranded DNA tiles.

    Science.gov (United States)

    Wei, Bryan; Dai, Mingjie; Yin, Peng

    2012-05-30

    Programmed self-assembly of strands of nucleic acid has proved highly effective for creating a wide range of structures with desired shapes. A particularly successful implementation is DNA origami, in which a long scaffold strand is folded by hundreds of short auxiliary strands into a complex shape. Modular strategies are in principle simpler and more versatile and have been used to assemble DNA or RNA tiles into periodic and algorithmic two-dimensional lattices, extended ribbons and tubes, three-dimensional crystals, polyhedra and simple finite two-dimensional shapes. But creating finite yet complex shapes from a large number of uniquely addressable tiles remains challenging. Here we solve this problem with the simplest tile form, a 'single-stranded tile' (SST) that consists of a 42-base strand of DNA composed entirely of concatenated sticky ends and that binds to four local neighbours during self-assembly. Although ribbons and tubes with controlled circumferences have been created using the SST approach, we extend it to assemble complex two-dimensional shapes and tubes from hundreds (in some cases more than one thousand) distinct tiles. Our main design feature is a self-assembled rectangle that serves as a molecular canvas, with each of its constituent SST strands--folded into a 3 nm-by-7 nm tile and attached to four neighbouring tiles--acting as a pixel. A desired shape, drawn on the canvas, is then produced by one-pot annealing of all those strands that correspond to pixels covered by the target shape; the remaining strands are excluded. We implement the strategy with a master strand collection that corresponds to a 310-pixel canvas, and then use appropriate strand subsets to construct 107 distinct and complex two-dimensional shapes, thereby establishing SST assembly as a simple, modular and robust framework for constructing nanostructures with prescribed shapes from short synthetic DNA strands.

  8. Molding acoustic, electromagnetic and water waves with a single cloak

    KAUST Repository

    Xu, Jun

    2015-06-09

    We describe two experiments demonstrating that a cylindrical cloak formerly introduced for linear surface liquid waves works equally well for sound and electromagnetic waves. This structured cloak behaves like an acoustic cloak with an effective anisotropic density and an electromagnetic cloak with an effective anisotropic permittivity, respectively. Measured forward scattering for pressure and magnetic fields are in good agreement and provide first evidence of broadband cloaking. Microwave experiments and 3D electromagnetic wave simulations further confirm reduced forward and backscattering when a rectangular metallic obstacle is surrounded by the structured cloak for cloaking frequencies between 2.6 and 7.0 GHz. This suggests, as supported by 2D finite element simulations, sound waves are cloaked between 3 and 8 KHz and linear surface liquid waves between 5 and 16 Hz. Moreover, microwave experiments show the field is reduced by 10 to 30 dB inside the invisibility region, which suggests the multi-wave cloak could be used as a protection against water, sonic or microwaves. © 2015, Nature Publishing Group. All rights reserved.

  9. Water oxidation catalyzed by molecular di- and nonanuclear Fe complexes: importance of a proper ligand framework.

    Science.gov (United States)

    Das, Biswanath; Lee, Bao-Lin; Karlsson, Erik A; Åkermark, Torbjörn; Shatskiy, Andrey; Demeshko, Serhiy; Liao, Rong-Zhen; Laine, Tanja M; Haukka, Matti; Zeglio, Erica; Abdel-Magied, Ahmed F; Siegbahn, Per E M; Meyer, Franc; Kärkäs, Markus D; Johnston, Eric V; Nordlander, Ebbe; Åkermark, Björn

    2016-09-14

    The synthesis of two molecular iron complexes, a dinuclear iron(iii,iii) complex and a nonanuclear iron complex, based on the dinucleating ligand 2,2'-(2-hydroxy-5-methyl-1,3-phenylene)bis(1H-benzo[d]imidazole-4-carboxylic acid) is described. The two iron complexes were found to drive the oxidation of water by the one-electron oxidant [Ru(bpy)3](3+).

  10. Computational study of formamide-water complexes using the SAPT and AIM methods

    International Nuclear Information System (INIS)

    Parreira, Renato L.T.; Valdes, Haydee; Galembeck, Sergio E.

    2006-01-01

    In this work, the complexes formed between formamide and water were studied by means of the SAPT and AIM methods. Complexation leads to significant alterations in the geometries and electronic structure of formamide. Intermolecular interactions in the complexes are intense, especially in the cases where the solvent interacts with the carbonyl and amide groups simultaneously. In the transition states, the interaction between the water molecule and the lone pair on the amide nitrogen is also important. In all the complexes studied herein, the electrostatic interactions between formamide and water are the main attractive force, and their contribution may be five times as large as the corresponding contribution from dispersion, and twice as large as the contribution from induction. However, an increase in the resonance of planar formamide with the successive addition of water molecules may suggest that the hydrogen bonds taking place between formamide and water have some covalent character

  11. Speciation of Zinc Mixed Ligand Complexes in Salt Water Systems ...

    African Journals Online (AJOL)

    Half-wave potentials at the actual metal ion concentration in the lake and at a much lower one (10-2 times) were experimentally determined. Shifts in half-wave potentials are used to compute metal complex formation constants. The study reveals the existence of various species and a prediction is made of the distribution of ...

  12. Self-assembly of complex two-dimensional shapes from single-stranded DNA tiles.

    Science.gov (United States)

    Wei, Bryan; Vhudzijena, Michelle K; Robaszewski, Joanna; Yin, Peng

    2015-05-08

    Current methods in DNA nano-architecture have successfully engineered a variety of 2D and 3D structures using principles of self-assembly. In this article, we describe detailed protocols on how to fabricate sophisticated 2D shapes through the self-assembly of uniquely addressable single-stranded DNA tiles which act as molecular pixels on a molecular canvas. Each single-stranded tile (SST) is a 42-nucleotide DNA strand composed of four concatenated modular domains which bind to four neighbors during self-assembly. The molecular canvas is a rectangle structure self-assembled from SSTs. A prescribed complex 2D shape is formed by selecting the constituent molecular pixels (SSTs) from a 310-pixel molecular canvas and then subjecting the corresponding strands to one-pot annealing. Due to the modular nature of the SST approach we demonstrate the scalability, versatility and robustness of this method. Compared with alternative methods, the SST method enables a wider selection of information polymers and sequences through the use of de novo designed and synthesized short DNA strands.

  13. Spin-polarized transport through single-molecule magnet Mn6 complexes

    KAUST Repository

    Cremades, Eduard

    2013-01-01

    The coherent transport properties of a device, constructed by sandwiching a Mn6 single-molecule magnet between two gold surfaces, are studied theoretically by using the non-equilibrium Green\\'s function approach combined with density functional theory. Two spin states of such Mn6 complexes are explored, namely the ferromagnetically coupled configuration of the six MnIII cations, leading to the S = 12 ground state, and the low S = 4 spin state. For voltages up to 1 volt the S = 12 ground state shows a current one order of magnitude larger than that of the S = 4 state. Furthermore this is almost completely spin-polarized, since the Mn6 frontier molecular orbitals for S = 12 belong to the same spin manifold. As such the high-anisotropy Mn6 molecule appears as a promising candidate for implementing, at the single molecular level, both spin-switches and low-temperature spin-valves. © 2013 The Royal Society of Chemistry.

  14. Mechanism of Water Oxidation Catalyzed by a Dinuclear Ruthenium Complex Bridged by Anthraquinone

    Directory of Open Access Journals (Sweden)

    Tohru Wada

    2017-02-01

    Full Text Available We synthesized 1,8-bis(2,2′:6′,2″-terpyrid-4′-ylanthraquinone (btpyaq as a new dimerizing ligand and determined its single crystal structure by X-ray analysis. The dinuclear Ruthenium complex [Ru2(µ-Cl(bpy2(btpyaq](BF43 ([3](BF43, bpy = 2,2′-bipyridine was used as a catalyst for water oxidation to oxygen with (NH42[Ce(NO36] as the oxidant (turnover numbers = 248. The initial reaction rate of oxygen evolution was directly proportional to the concentration of the catalyst and independent of the oxidant concentration. The cyclic voltammogram of [3](BF43 in water at pH 1.3 showed an irreversible catalytic current above +1.6 V (vs. SCE, with two quasi-reversible waves and one irreversible wave at E1/2 = +0.62, +0.82 V, and Epa = +1.13 V, respectively. UV-vis and Raman spectra of [3](BF43 with controlled-potential electrolysis at +1.40 V revealed that [Ru(IV=O O=Ru(IV]4+ is stable under electrolysis conditions. [Ru(III, Ru(II] species are recovered after dissociation of an oxygen molecule from the active species in the catalytic cycle. These results clearly indicate that an O–O bond is formed via [Ru(V=O O=Ru(IV]5+.

  15. Rational design of single-ion magnets and spin qubits based on mononuclear lanthanoid complexes.

    Science.gov (United States)

    Baldoví, José J; Cardona-Serra, Salvador; Clemente-Juan, Juan M; Coronado, Eugenio; Gaita-Ariño, Alejandro; Palii, Andrew

    2012-11-19

    Here we develop a general approach to calculating the energy spectrum and the wave functions of the low-lying magnetic levels of a lanthanoid ion submitted to the crystal field created by the surrounding ligands. This model allows us to propose general criteria for the rational design of new mononuclear lanthanoid complexes behaving as single-molecule magnets (SMMs) or acting as robust spin qubits. Three typical environments exhibited by these metal complexes are considered, namely, (a) square antiprism, (b) triangular dodecahedron, and (c) trigonal prism. The developed model is used to explain the properties of some representative examples showing these geometries. Key questions in this area, such as the chemical tailoring of the superparamagnetic energy barrier, tunneling gap, or spin relaxation time, are discussed. Finally, in order to take into account delocalization and/or covalent effects of the ligands, this point-charge model is complemented with ab initio calculations, which provide accurate information on the charge distribution around the metal, allowing for an explanation of the SMM behavior displayed by some sandwich-type organometallic compounds.

  16. Simplified paraboloid phase model-based phase tracker for demodulation of a single complex fringe.

    Science.gov (United States)

    He, A; Deepan, B; Quan, C

    2017-09-01

    A regularized phase tracker (RPT) is an effective method for demodulation of single closed-fringe patterns. However, lengthy calculation time, specially designed scanning strategy, and sign-ambiguity problems caused by noise and saddle points reduce its effectiveness, especially for demodulating large and complex fringe patterns. In this paper, a simplified paraboloid phase model-based regularized phase tracker (SPRPT) is proposed. In SPRPT, first and second phase derivatives are pre-determined by the density-direction-combined method and discrete higher-order demodulation algorithm, respectively. Hence, cost function is effectively simplified to reduce the computation time significantly. Moreover, pre-determined phase derivatives improve the robustness of the demodulation of closed, complex fringe patterns. Thus, no specifically designed scanning strategy is needed; nevertheless, it is robust against the sign-ambiguity problem. The paraboloid phase model also assures better accuracy and robustness against noise. Both the simulated and experimental fringe patterns (obtained using electronic speckle pattern interferometry) are used to validate the proposed method, and a comparison of the proposed method with existing RPT methods is carried out. The simulation results show that the proposed method has achieved the highest accuracy with less computational time. The experimental result proves the robustness and the accuracy of the proposed method for demodulation of noisy fringe patterns and its feasibility for static and dynamic applications.

  17. ESR study of irradiated single crystals of the cocrystalline complex of cytidine: Salicylic acid

    International Nuclear Information System (INIS)

    Close, D.M.; Sagstuen, E.

    1983-01-01

    Irradiation at 77 K of single crystals of the 1:1 complex of cytidine and salicylic acid produces a phenoxyl radical formed by oxidation of the salicylic acid. Anisotropic hyperfine coupling tensors have been determined for this radical which are associated with the para and ortho hydrogens. No cytidine oxidation products (alkoxy or hydroxyalkyl radicals) were observed at 77 K. Following the decay of the phenoxyl radical at room temperature, four radicals were detected. These include the cytosine 5--yl and 6--yl radicals, formed by H addition to the cytosine ring, and an anisotropic doublet. By UV irradiation at room temperature, it is possible to convert a significant fraction of 6-yl radicals into 5-yl radicals. Hyperfine coupling and g tensors determined for the anisotropic doublet indicate that this radical is formed in the C/sub 1'/-C/sub 2'/ region of the sugar moiety. These results indicate a shift in radiation damage away from the salicylic acid upon warming, and show that the radiation chemistry of the cocrystalline complex is different from that of the isolated bases

  18. Max-min SINR low complexity transceiver design for single cell massive MIMO

    KAUST Repository

    Sifaou, Houssem

    2016-08-11

    This work focuses on large scale multi-user MIMO systems in which the base station (BS) outfitted with M antennas communicates with K single antenna user equipments (UEs). In particular, we aim at designing the linear precoder and receiver that maximizes the minimum signal-to-interference-plus-noise ratio (SINR) subject to a given power constraint. To gain insights into the structure of the optimal precoder and receiver as well as to reduce the computational complexity for their implementation, we analyze the asymptotic regime where M and K grow large with a given ratio and make use of random matrix theory (RMT) tools to compute accurate approximations. Although simpler, the implementation of the asymptotic precoder and receiver requires fast inversions of large matrices in every coherence period. To overcome this issue, we apply the truncated polynomial expansion (TPE) technique to the precoding and receiving vector of each UE and make use of RMT to determine the optimal weighting coefficients that asymptotically solve the max-min SINR problem. Numerical results are used to show that the proposed TPE-based precoder and receiver almost achieve the same performance as the optimal ones while requiring a lower complexity.

  19. The food-energy-water nexus and urban complexity

    Science.gov (United States)

    Romero-Lankao, Patricia; McPhearson, Timon; Davidson, Debra J.

    2017-04-01

    While tackling interdependencies among food, energy, and water security is promising, three fundamental challenges to effective operationalization need addressing: the feasibility of science-policy integration, cross-scale inequalities, and path-dependencies in infrastructure and socio-institutional practices.

  20. Complex cooling water systems optimization with pressure drop consideration

    CSIR Research Space (South Africa)

    Gololo, KV

    2012-12-01

    Full Text Available Pressure drop consideration has shown to be an essential requirement for the synthesis of a cooling water network where reuse/recycle philosophy is employed. This is due to an increased network pressure drop associated with additional reuse...

  1. SCAP-82, Single Scattering, Albedo Scattering, Point-Kernel Analysis in Complex Geometry

    International Nuclear Information System (INIS)

    Disney, R.K.; Vogtman, S.E.

    1987-01-01

    1 - Description of problem or function: SCAP solves for radiation transport in complex geometries using the single or albedo scatter point kernel method. The program is designed to calculate the neutron or gamma ray radiation level at detector points located within or outside a complex radiation scatter source geometry or a user specified discrete scattering volume. Geometry is describable by zones bounded by intersecting quadratic surfaces within an arbitrary maximum number of boundary surfaces per zone. Anisotropic point sources are describable as pointwise energy dependent distributions of polar angles on a meridian; isotropic point sources may also be specified. The attenuation function for gamma rays is an exponential function on the primary source leg and the scatter leg with a build- up factor approximation to account for multiple scatter on the scat- ter leg. The neutron attenuation function is an exponential function using neutron removal cross sections on the primary source leg and scatter leg. Line or volumetric sources can be represented as a distribution of isotropic point sources, with un-collided line-of-sight attenuation and buildup calculated between each source point and the detector point. 2 - Method of solution: A point kernel method using an anisotropic or isotropic point source representation is used, line-of-sight material attenuation and inverse square spatial attenuation between the source point and scatter points and the scatter points and detector point is employed. A direct summation of individual point source results is obtained. 3 - Restrictions on the complexity of the problem: - The SCAP program is written in complete flexible dimensioning so that no restrictions are imposed on the number of energy groups or geometric zones. The geometric zone description is restricted to zones defined by boundary surfaces defined by the general quadratic equation or one of its degenerate forms. The only restriction in the program is that the total

  2. Exploring the Interaction of Ruthenium(II) Polypyridyl Complexes with DNA Using Single-Molecule Techniques†

    Science.gov (United States)

    Mihailovic, Aleksandra; Vladescu, Ioana; McCauley, Micah; Ly, Elaine; Williams, Mark C.; Spain, Eileen M.; Nuñez, Megan E.

    2008-01-01

    Here we explore DNA binding by a family of ruthenium(II) polypyridyl complexes using an atomic force microscope (AFM) and optical tweezers. We demonstrate using AFM that Ru(bpy)2dppz2+ intercalates into DNA (Kb= 1.5 × 105 M−1), as does its close relative Ru(bpy)2dppx2+ (Kb= 1.5 × 105 M−1). However, intercalation by Ru(phen)32+ and other Ru(II) complexes with Kb's lower than Ru(bpy)2dppz2+ are difficult to determine using AFM because of competing aggregation and surface-binding phenomena. At the high Ru(II) concentrations required to evaluate intercalation, most of the DNA strands acquire a twisted, curled conformation that is impossible to measure accurately. The condensation of DNA on mica in the presence of polycations is well known, but it clearly precludes the accurate assessment by AFM of DNA intercalation by most Ru(II) complexes, though not by ethidium bromide and other monovalent intercalators. When stretching individual DNA molecules using optical tweezers the same limitation on high metal concentration does not exist. Using optical tweezers we show that Ru(phen)2dppz2+ intercalates avidly (Kb = 3.2 × 106 M−1) while Ru(bpy)32+ does not intercalate, even at micromolar ruthenium concentrations. Ru(phen)32+ is shown to intercalate weakly, i.e. at micromolar concentrations (Kb= 8.8 × 103 M−1). The distinct differences in DNA stretching behavior between Ru(phen)32+ and Ru(bpy)32+ clearly illustrate that intercalation can be distinguished from groove binding by pulling the DNA with optical tweezers. Our results demonstrate both the benefits and challenges of two single-molecule methods in exploring DNA binding, and help to elucidate the mode of binding of Ru(phen)32+. PMID:16649785

  3. "Switching on" the properties of single-molecule magnetism in triangular manganese(III) complexes.

    Science.gov (United States)

    Stamatatos, Theocharis C; Foguet-Albiol, Dolos; Lee, Sheng-Chiang; Stoumpos, Constantinos C; Raptopoulou, Catherine P; Terzis, Aris; Wernsdorfer, Wolfgang; Hill, Stephen O; Perlepes, Spyros P; Christou, George

    2007-08-01

    The reaction between oxide-centered, triangular [MnIII3O(O2CR)6(py)3](ClO4) (R = Me (1), Et (2), Ph (3)) compounds and methyl 2-pyridyl ketone oxime (mpkoH) affords a new family of Mn/carboxylato/oximato complexes, [MnIII3O(O2CR)3(mpko)3](ClO4) [R = Me (4), Et (5), and Ph (6)]. As in 1-3, the cations of 4-6 contain an [MnIII3(mu3-O)]7+ triangular core, but with each Mn2 edge now bridged by an eta1:eta1:mu-RCO2- and an eta1:eta1:eta1:mu-mpko- group. The tridentate binding mode of the latter causes a buckling of the formerly planar [MnIII3(mu3-O)]7+ core, resulting in a relative twisting of the three MnIII octahedra and the central O2- ion now lying approximately 0.3 A above the Mn3 plane. This structural distortion leads to ferromagnetic exchange interactions within the molecule and a resulting S = 6 ground state. Fits of dc magnetization data for 4-6 collected in the 1.8-10.0 K and 10-70 kG ranges confirmed S = 6 ground states, and gave the following D and g values: -0.34 cm(-1) and 1.92 for 4, -0.34 cm(-1) and 1.93 for 5, and -0.35 cm(-1) and 1.99 for 6, where D is the axial zero-field splitting (anisotropy) parameter. Complexes 4-6 all exhibit frequency-dependent out-of-phase (chi" M) ac susceptibility signals suggesting them possibly to be single-molecule magnets (SMMs). Relaxation rate vs T data for complex 4 down to 1.8 K obtained from the chi" M vs T studies were supplemented with rate vs T data measured to 0.04 K via magnetization vs time decay studies, and these were used to construct Arrhenius plots from which was obtained the effective barrier to relaxation (Ueff) of 10.9 K. Magnetization vs dc field sweeps on single-crystals of 4.3CH2Cl2 displayed hysteresis loops exhibiting steps due to quantum tunneling of magnetization (QTM). The loops were essentially temperature-independent below approximately 0.3 K, indicating only ground-state QTM between the lowest-lying Ms = +/-6 levels. Complexes 4-6 are thus confirmed as the first triangular SMMs. High

  4. Complex networks from experimental horizontal oil–water flows: Community structure detection versus flow pattern discrimination

    International Nuclear Information System (INIS)

    Gao, Zhong-Ke; Fang, Peng-Cheng; Ding, Mei-Shuang; Yang, Dan; Jin, Ning-De

    2015-01-01

    We propose a complex network-based method to distinguish complex patterns arising from experimental horizontal oil–water two-phase flow. We first use the adaptive optimal kernel time–frequency representation (AOK TFR) to characterize flow pattern behaviors from the energy and frequency point of view. Then, we infer two-phase flow complex networks from experimental measurements and detect the community structures associated with flow patterns. The results suggest that the community detection in two-phase flow complex network allows objectively discriminating complex horizontal oil–water flow patterns, especially for the segregated and dispersed flow patterns, a task that existing method based on AOK TFR fails to work. - Highlights: • We combine time–frequency analysis and complex network to identify flow patterns. • We explore the transitional flow behaviors in terms of betweenness centrality. • Our analysis provides a novel way for recognizing complex flow patterns. • Broader applicability of our method is demonstrated and articulated

  5. Structure and stability of the water - graphite complexes

    Czech Academy of Sciences Publication Activity Database

    Rubeš, Miroslav; Nachtigall, Petr; Vondrášek, Jiří; Bludský, Ota

    2009-01-01

    Roč. 113, č. 19 (2009), s. 8412-8419 ISSN 1932-7447 R&D Projects: GA MŠk LC512; GA AV ČR IAA400550613 Institutional research plan: CEZ:AV0Z40550506 Keywords : water-graphite * DFT * coupled-cluster calculations * interaction energy Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 4.224, year: 2009

  6. Surface complexation at calcium mineral-water interfaces

    OpenAIRE

    Wu, Liuming

    1994-01-01

    Surface reactions occurring at solid-water interfaces in calcium mineral-ligands systems have been studied. Both hydrous apatite and fluorite surfaces show clear amphoteric properties. An ion exchange process between lattice ions of F- on fluorite and OH- ions in bulk solution is discovered. The surface adsorption of Alizarin Red S and sodium oleate are determined. Surface chemical reaction models are established based on acidbase potentiometric titrations, solubility, adsorption and zeta-pot...

  7. On the structure and dynamics of water associated with single-supported zwitterionic and anionic membranes

    Science.gov (United States)

    Miskowiec, A.; Buck, Z. N.; Hansen, F. Y.; Kaiser, H.; Taub, H.; Tyagi, M.; Diallo, S. O.; Mamontov, E.; Herwig, K. W.

    2017-03-01

    We have used high-resolution quasielastic neutron scattering (QENS) to investigate the dynamics of water molecules (time scale of motion ˜10-11-10-9 s) in proximity to single-supported bilayers of the zwitterionic lipid DMPC (1,2-dimyristoyl-sn-glycero-3-phosphorylcholine) and the anionic lipid DMPG (1,2-dimyristoyl-sn-glycero-3-phosphoglycerol) in the temperature range 160-295 K. For both membranes, the temperature dependence of the intensity of neutrons scattered elastically and incoherently from these samples indicates a series of freezing/melting transitions of the membrane-associated water, which have not been observed in previous studies of multilayer membranes. We interpret these successive phase transitions as evidence of different types of water that are common to the two membranes and which are defined by their local environment: bulk-like water located furthest from the membrane and two types of confined water in closer proximity to the lipids. Specifically, we propose a water type termed "confined 2" located within and just above the lipid head groups of the membrane and confined 1 water that lies between the bulk-like and confined 2 water. Confined 1 water is only present at temperatures below the freezing point of bulk-like water. We then go on to determine the temperature dependence of the translational diffusion coefficient of the water associated with single-supported DMPG membranes containing two different amounts of water as we have previously done for DMPC. To our knowledge, there have been no previous studies comparing the dynamics of water in proximity to zwitterionic and anionic membranes. Our analysis of the water dynamics of the DMPG and DMPC membranes supports the classification of water types that we have inferred from their freezing/melting behavior. However, just as we observe large differences in the freezing/melting behavior between these model membranes for the same water type, our measurements demonstrate variation between these

  8. Copper complexation capacity in surface waters of the Venice Lagoon.

    Science.gov (United States)

    Delgadillo-Hinojosa, Francisco; Zirino, Alberto; Nasci, Cristina

    2008-10-01

    Total copper (Cu(T)), copper ion activity (pCu) and the copper complexation capacity (CuCC) were determined in samples of seawater collected in July 2003 from the Venice Lagoon. Cu(T) and CuCC showed considerable spatial variability: Cu(T) ranged from 1.8 to 70.0nM, whereas the CuCC varied from 195 to 573nM. pCu values varied from 11.6 to 12.6 and are consistent with those previously reported in estuarine and coastal areas (10.9-14.1). The range of Cu(T) values compares well with those reported in the past in the lagoon and in the adjacent Adriatic Sea. The highest concentrations of Cu(T) were found in samples collected near the industrial area of Porto Marghera, whereas the lowest were measured near the Chioggia and Malamocco inlets, where an intense tidally-driven renewal of seawater takes place. Although CuCC showed a high degree of spatial variability, the values recorded in the Venice Lagoon are comparable to those reported in other estuarine systems. In addition, CuCC was positively correlated with dissolved organic carbon (DOC), suggesting that organic ligands responsible for Cu complexation are part of the bulk organic matter pool in the lagoon. The CuCC:Cu(T) molar ratio was, on average 55:1, indicating that a large excess of complexation capacity exists in the Venice Lagoon. The high levels of CuCC and the narrow range of pCu indicates the importance of the role played by organic ligands in controlling the free ion Cu concentrations in the lagoon, and as a consequence, regulating its availability and/or toxicity.

  9. Environmental study of the waters of Mandovi - Zuari estuarine complex, Goa

    Digital Repository Service at National Institute of Oceanography (India)

    Singbal, S.Y.S.

    variations of some environmental parameters at different stations at surface and bottom waters of complex were studied during 1972-73, 1975 and 1977-78. In general, weak thermal stratification is developed at some stations during monsoon and post...

  10. Annual Storm Water Report for the Y-12 National Security Complex, Oak Ridge, Tennessee

    Energy Technology Data Exchange (ETDEWEB)

    Clean Water Compliance Section of the Environment Compliance Department

    2012-01-01

    The storm water pollution prevention program at the Y-12 National Security Complex (Y-12 Complex) intends to protect the quality of storm water runoff through: (1) reducing the exposure of metal accumulation areas to precipitation, (2) implementation of Best Management Practices, (3) sampling during rain events and subsequent analysis, and (4) routine surveillances. When prescribed, the analytical data is compared to a set of cut-off concentration values to determine how the Y-12 Complex relates to other metal fabrication industries in the state of Tennessee. The quality of the storm water exiting the Y-12 Complex via East Fork Poplar Creek indicated some improvement in 2011. This improvement is attributable to the completion of several construction, demolition and remediation projects which occurred in 2010 and 2011. Emphasis will continue to be placed on site inspections and the timely implementation of improved storm water control measures as deemed necessary.

  11. Annual Storm Water Report for the Y-12 National Security Complex Oak Ridge, Tennessee

    Energy Technology Data Exchange (ETDEWEB)

    Environment Compliance Department

    2012-01-01

    The storm water pollution prevention program at the Y-12 National Security Complex (Y-12 Complex) intends to protect the quality of storm water runoff through: (1) reducing the exposure of metal accumulation areas to precipitation, (2) implementation of Best Management Practices, (3) sampling during rain events and subsequent analysis, and (4) routine surveillances. When prescribed, the analytical data is compared to a set of cut-off concentration values to determine how the Y-12 Complex relates to other metal fabrication industries in the state of Tennessee. The quality of the storm water exiting the Y-12 Complex via East Fork Poplar Creek indicated some improvement in 2011. This improvement is attributable to the completion of several construction, demolition and remediation projects which occurred in 2010 and 2011. Emphasis will continue to be placed on site inspections and the timely implementation of improved storm water control measures as deemed necessary.

  12. Accurate prediction of complex free surface flow around a high speed craft using a single-phase level set method

    Science.gov (United States)

    Broglia, Riccardo; Durante, Danilo

    2017-11-01

    This paper focuses on the analysis of a challenging free surface flow problem involving a surface vessel moving at high speeds, or planing. The investigation is performed using a general purpose high Reynolds free surface solver developed at CNR-INSEAN. The methodology is based on a second order finite volume discretization of the unsteady Reynolds-averaged Navier-Stokes equations (Di Mascio et al. in A second order Godunov—type scheme for naval hydrodynamics, Kluwer Academic/Plenum Publishers, Dordrecht, pp 253-261, 2001; Proceedings of 16th international offshore and polar engineering conference, San Francisco, CA, USA, 2006; J Mar Sci Technol 14:19-29, 2009); air/water interface dynamics is accurately modeled by a non standard level set approach (Di Mascio et al. in Comput Fluids 36(5):868-886, 2007a), known as the single-phase level set method. In this algorithm the governing equations are solved only in the water phase, whereas the numerical domain in the air phase is used for a suitable extension of the fluid dynamic variables. The level set function is used to track the free surface evolution; dynamic boundary conditions are enforced directly on the interface. This approach allows to accurately predict the evolution of the free surface even in the presence of violent breaking waves phenomena, maintaining the interface sharp, without any need to smear out the fluid properties across the two phases. This paper is aimed at the prediction of the complex free-surface flow field generated by a deep-V planing boat at medium and high Froude numbers (from 0.6 up to 1.2). In the present work, the planing hull is treated as a two-degree-of-freedom rigid object. Flow field is characterized by the presence of thin water sheets, several energetic breaking waves and plungings. The computational results include convergence of the trim angle, sinkage and resistance under grid refinement; high-quality experimental data are used for the purposes of validation, allowing to

  13. Application of X-ray single crystal diffractometry to investigation of Np(5) complexes with n-donor ligands

    International Nuclear Information System (INIS)

    Andreev, G.

    2007-01-01

    Full text of publication follows. We present here some results of application of conventional X-ray single crystal diffractometry to the research on the interaction of Np(V) with N-donor ligands. Compounds that can coordinate to actinides through one or several nitrogen atoms are of a great variety and occur widely in the biosphere. For example, imidazole, pyridine and their derivatives are the building blocks of many biologically important molecules; triazines are known to occur in some aquatic plants. The presence of anthropogenic organic agents like amine-N-carboxylic acids in surface waters has the potential to re-mobilize metals from sediments and aquifers and to influence their bioavailability. The interaction of radionuclides with such ligands needs to be studied in detail to give fundamental understanding the conditions of the incorporation of long lived a-emitters (Np and Pu primarily) into the food chain. Another aspect of the same problem is the design of new chelating ligands for selective co-ordination of actinide ions as an alternative to the traditional sequestering agents. The problem of the separation of long-lived minor actinides and their transmutation also calls for design of new highly selective ligands for solvent extraction. Polydentate N-donor ligands are now considered to be very promising. A detailed study of structural chemistry is crucial for understanding the relationship between the architecture of the ligands and their binding affinity for actinides. The X-ray single crystal diffractometry became conventional technique as applied to the investigation of actinides in spite of difficulties regarding safe handling of radionuclides. This technique provides unambiguous information about modes of the ligand co-ordination to the metal ion and geometrical parameters of complexes. Moreover, the employment of a synchrotron radiation shows considerable promise for determination of solid state structures as well as obtaining structural

  14. A liquid-liquid distribution method for the study of complexation of cadmium in natural waters

    International Nuclear Information System (INIS)

    Stary, J.; Kratzer, K.

    1990-01-01

    Liquid-liquid distribution of cadmium between pyridine solution in benzene and aqueous phase containing iodide was radiometrically investigated, in order to develop a simple method for the study of complexation of cadmium in aqueous solutions. The degree of complexation can be determined from the decrease of the distribution ratio in the presence of complexing agents forming non-extractable complexes with cadmium. The method was verified for the determination of the composition and stability constants of cadmium with acetate, tartrate, oxalate and glycolate anions and applied for the study of complexation of cadmium in natural waters. (author) 9 refs.; 4 figs

  15. On the structure and dynamics of water associated with single-supported zwitterionic and anionic membranes

    DEFF Research Database (Denmark)

    Miskowiec, A.; Buck, Z. N.; Hansen, Flemming Yssing

    2017-01-01

    We have used high-resolution quasielastic neutron scattering (QENS) to investigate the dynamics of water molecules (time scale of motion similar to ∼10-11- 10-9 s) in proximity to single-supported bilayers of the zwitterionic lipid DMPC (1,2-dimyristoyl-sn-glycero-3-phosphorylcholine......) and the anionic lipid DMPG (1,2-dimyristoyl-sn-glycero-3-phosphoglycerol) in the temperature range 160-295 K. For both membranes, the temperature dependence of the intensity of neutrons scattered elastically and incoherently from these samples indicates a series of freezing/melting transitions...... present at temperatures below the freezing point of bulk-like water. We then go on to determine the temperature dependence of the translational diffusion coefficient of the water associated with single-supported DMPG membranes containing two different amounts of water as we have previously done for DMPC...

  16. Single-molecule exploration of photoprotective mechanisms in light-harvesting complexes

    Science.gov (United States)

    Yang, Hsiang-Yu; Schlau-Cohen, Gabriela S.; Gwizdala, Michal; Krüger, Tjaart; Xu, Pengqi; Croce, Roberta; van Grondelle, Rienk; Moerner, W. E.

    2015-03-01

    Plants harvest sunlight by converting light energy to electron flow through the primary events in photosynthesis. One important question is how the light harvesting machinery adapts to fluctuating sunlight intensity. As a result of various regulatory processes, efficient light harvesting and photoprotection are balanced. Some of the biological steps in the photoprotective processes have been extensively studied and physiological regulatory factors have been identified. For example, the effect of lumen pH in changing carotenoid composition has been explored. However, the importance of photophysical dynamics in the initial light-harvesting steps and its relation to photoprotection remain poorly understood. Conformational and excited-state dynamics of multi-chromophore pigment-protein complexes are often difficult to study and limited information can be extracted from ensemble-averaged measurements. To address the problem, we use the Anti-Brownian ELectrokinetic (ABEL) trap to investigate the fluorescence from individual copies of light-harvesting complex II (LHCII), the primary antenna protein in higher plants, in a solution-phase environment. Perturbative surface immobilization or encapsulation schemes are avoided, and therefore the intrinsic dynamics and heterogeneity in the fluorescence of individual proteins are revealed. We perform simultaneous measurements of fluorescence intensity (brightness), excited-state lifetime, and emission spectrum of single trapped proteins. By analyzing the correlated changes between these observables, we identify forms of LHCII with different fluorescence intensities and excited-state lifetimes. The distinct forms may be associated with different energy dissipation mechanisms in the energy transfer chain. Changes of relative populations in response to pH and carotenoid composition are observed, which may extend our understanding of the molecular mechanisms of photoprotection.

  17. Using the Image Analysis Method for Describing Soil Detachment by a Single Water Drop Impact

    Directory of Open Access Journals (Sweden)

    Magdalena Ryżak

    2012-08-01

    Full Text Available The aim of the present work was to develop a method based on image analysis for describing soil detachment caused by the impact of a single water drop. The method consisted of recording tracks made by splashed particles on blotting paper under an optical microscope. The analysis facilitated division of the recorded particle tracks on the paper into drops, “comets” and single particles. Additionally, the following relationships were determined: (i the distances of splash; (ii the surface areas of splash tracks into relation to distance; (iii the surface areas of the solid phase transported over a given distance; and (iv the ratio of the solid phase to the splash track area in relation to distance. Furthermore, the proposed method allowed estimation of the weight of soil transported by a single water drop splash in relation to the distance of the water drop impact. It was concluded that the method of image analysis of splashed particles facilitated analysing the results at very low water drop energy and generated by single water drops.

  18. Water desalination with a single-layer MoS2 nanopore

    Science.gov (United States)

    Heiranian, Mohammad; Farimani, Amir Barati; Aluru, Narayana R.

    2015-01-01

    Efficient desalination of water continues to be a problem facing the society. Advances in nanotechnology have led to the development of a variety of nanoporous membranes for water purification. Here we show, by performing molecular dynamics simulations, that a nanopore in a single-layer molybdenum disulfide can effectively reject ions and allow transport of water at a high rate. More than 88% of ions are rejected by membranes having pore areas ranging from 20 to 60 Å2. Water flux is found to be two to five orders of magnitude greater than that of other known nanoporous membranes. Pore chemistry is shown to play a significant role in modulating the water flux. Pores with only molybdenum atoms on their edges lead to higher fluxes, which are ∼70% greater than that of graphene nanopores. These observations are explained by permeation coefficients, energy barriers, water density and velocity distributions in the pores. PMID:26465062

  19. Ambition, Regulation and Reality. Complex use of land and water resources in Luwu, South Sulawesi, Indonesia

    NARCIS (Netherlands)

    Roth, D.

    2003-01-01

    In this book I present three case studies of the complex regulation of use of land and water resources in Luwu. Attention to the role of legalcomplexity -the existence of different sources and definitions of normative-legal regulation in

  20. Ambition, Regulation and Reality. Complex use of land and water resources in Luwu, South Sulawesi, Indonesia

    NARCIS (Netherlands)

    Roth, D.

    2003-01-01

    In this book I present three case studies of the complex regulation of use of land and water resources in Luwu. Attention to the role of legalcomplexity -the existence of different sources and definitions of normative-legal regulation in

  1. Estimating the Relative Water Content of Single Leaves from Optical Polarization Measurements.

    Science.gov (United States)

    Vanderbilt, V. C.; Daughtry, C. S. T.; Dahlgren, R. P.

    2016-12-01

    Remotely sensing the water status of plants and the water content of canopies remain long term goals of remote sensing research. For monitoring canopy water status, existing approaches such as the Crop Water Stress Index and the Equivalent Water Thickness have limitations. The CWSI does not work well in humid regions, requires estimates of the vapor pressure deficit near the canopy during the remote sensing over-flight and, once stomata close, provides little information regarding the canopy water status. The EWI is based upon the physics of water-light interaction, not plant physiology. In this research, we applied optical polarization techniques to monitor the VIS/NIR light reflected from the leaf interior, R, as well as the leaf transmittance, T, as the relative water content (RWC) of corn (Zea mays) leaves decreased. Our results show that R and T both changed nonlinearly as each leaf dried, R increasing and T decreasing. Our results tie changes in the VIS/NIR R and T to leaf physiological changes - linking the light scattered out of the drying leaf interior to its relative water content and to changes in leaf cellular structure and pigments. Our results suggest remotely sensing the physiological water status of a single leaf - and perhaps of a plant canopy - might be possible in the future. However, using our approach to estimate the water status of a leaf does not appear possible at present, because our results display too much variability that we do not yet understand.

  2. Estimating the Relative Water Content of Single Leaves from Optical Polarization Measurements

    Science.gov (United States)

    Vanderbilt, Vern; Daughtry, Craig; Dahlgren, Robert

    2016-01-01

    Remotely sensing the water status of plants and the water content of canopies remain long-term goals of remote sensing research. For monitoring canopy water status, existing approaches such as the Crop Water Stress Index and the Equivalent Water Thickness have limitations. The CWSI does not work well in humid regions, requires estimates of the vapor pressure deficit near the canopy during the remote sensing over-flight and, once stomata close, provides little information regarding the canopy water status. The EWI is based upon the physics of water-light interaction, not plant physiology. In this research, we applied optical polarization techniques to monitor the VISNIR light reflected from the leaf interior, R, as well as the leaf transmittance, T, as the relative water content (RWC) of corn (Zea mays) leaves decreased. Our results show that R and T both changed nonlinearly as each leaf dried, R increasing and T decreasing. Our results tie changes in the VISNIR R and T to leaf physiological changes linking the light scattered out of the drying leaf interior to its relative water content and to changes in leaf cellular structure and pigments. Our results suggest remotely sensing the physiological water status of a single leaf and perhaps of a plant canopy might be possible in the future. However, using our approach to estimate the water status of a leaf does not appear possible at present, because our results display too much variability that we do not yet understand.

  3. Evaluation of 2D shallow-water model for spillway flow with a complex geometry

    Science.gov (United States)

    Although the two-dimensional (2D) shallow water model is formulated based on several assumptions such as hydrostatic pressure distribution and vertical velocity is negligible, as a simple alternative to the complex 3D model, it has been used to compute water flows in which these assumptions may be ...

  4. A mixed Ni(II) ionic complex containing V-shaped water trimer ...

    Indian Academy of Sciences (India)

    A mixed Ni(II) ionic complex containing V-shaped water trimer: Synthesis, spectral, structural and ... bonding interaction between three lattice water molecule forms a V-shaped trimer (H2O)3 which gives rise to a. 1-D polymeric structure in the ... with organic ligands should be handled with care as they can cause explosion.

  5. Reductionist and integrative research approaches to complex water security policy challenges

    NARCIS (Netherlands)

    Zeitoun, Mark; Lankford, Bruce; Krueger, Tobias; Forsyth, Tim; Carter, Richard; Hoekstra, Arjen Y.; Taylor, Richard; Varis, Olli; Cleaver, Frances; Boelens, Rutgerd; Swatuk, Larry; Tickner, David; Scott, Christopher A.; Mirumachi, Naho; Matthews, Nathanial

    2016-01-01

    This article reviews and contrasts two approaches that water security researchers employ to advance understanding of the complexity of water-society policy challenges. A prevailing reductionist approach seeks to represent uncertainty through calculable risk, links national GDP tightly to

  6. Synthesis, structure and reactivity of a water-soluble copper(I) complex

    Indian Academy of Sciences (India)

    Administrator

    Water-soluble phosphines and their complexes have attracted a great deal of interest because of their potential use in aqueous catalytic organometallic chemistry and biomedical applications. Tris(hydroxymethyl)phosphine (THP) is moderately air-stable and water-soluble. While the coordination chemistry of this ligand with ...

  7. Capturing complex human behaviors in representative sports contexts with a single camera.

    Science.gov (United States)

    Duarte, Ricardo; Araújo, Duarte; Fernandes, Orlando; Fonseca, Cristina; Correia, Vanda; Gazimba, Vítor; Travassos, Bruno; Esteves, Pedro; Vilar, Luís; Lopes, José

    2010-01-01

    In the last years, several motion analysis methods have been developed without considering representative contexts for sports performance. The purpose of this paper was to explain and underscore a straightforward method to measure human behavior in these contexts. Procedures combining manual video tracking (with TACTO device) and bidimensional reconstruction (through direct linear transformation) using a single camera were used in order to capture kinematic data required to compute collective variable(s) and control parameter(s). These procedures were applied to a 1vs1 association football task as an illustrative subphase of team sports and will be presented in a tutorial fashion. Preliminary analysis of distance and velocity data identified a collective variable (difference between the distance of the attacker and the defender to a target defensive area) and two nested control parameters (interpersonal distance and relative velocity). Findings demonstrated that the complementary use of TACTO software and direct linear transformation permit to capture and reconstruct complex human actions in their context in a low dimensional space (information reduction).

  8. Complex linkage between soil, soil water, atmosphere and Eucalyptus Plantations

    Science.gov (United States)

    Shukla, C.; Tiwari, K. N.

    2017-12-01

    Eucalyptus is most widely planted genus grown in waste land of eastern region of India to meet the pulp industry requirements. Sustainability of these plantations is of concern because in spite of higher demand water and nutrients of plantations, they are mostly planted on low-fertility soils. This study has been conducted to quantify effect of 25 years old, a fully established eucalyptus plantations on i.) Alteration in physico-chemical and hydrological properties of soil of eucalyptus plantation in comparison to soil of natural grassland and ii.) Spatio-temporal variation in soil moisture under eucalyptus plantations. Soil physico-chemical properties of two adjacent plots covered with eucatuptus and natural grasses were analyzed for three consecutive depths (i.e. 0-30 cm, 30-60 cm and 60-90 cm) with five replications in each plot. Soil infiltration rate and saturated hydraulic conductivity (Ks) were measured in-situ to incorporate the influence of macro porosity caused due to roots of plantations. Daily soil moisture at an interval of 10 cm upto 160 cm depth with 3 replications and Leaf Area Index (LAI) at an interval of 15 days with 5 replications were recorded over the year. Significant variations found at level of 0.05 between soil properties of eucalyptus and natural grass land confirm the effect of plantations on soil properties. Comparative results of soil properties show significant alteration in soil texture such as percent of sand, organic matter and Ks found more by 20%, 9% and 22% respectively in eucalyptus plot as compare to natural grass land. Available soil moisture (ASM) was found constantly minimum in top soil excluding rainy season indicate upward movement of water and nutrients during dry season. Seasonal variation in temperature (T), relative humidity (RH) and leaf area index (LAI) influenced the soil moisture extraction phenomenon. This study clearly stated the impact of long term establishment of eucalyptus plantations make considerable

  9. Water Accounting Plus (WA+ – a water accounting procedure for complex river basins based on satellite measurements

    Directory of Open Access Journals (Sweden)

    P. Karimi

    2013-07-01

    Full Text Available Coping with water scarcity and growing competition for water among different sectors requires proper water management strategies and decision processes. A pre-requisite is a clear understanding of the basin hydrological processes, manageable and unmanageable water flows, the interaction with land use and opportunities to mitigate the negative effects and increase the benefits of water depletion on society. Currently, water professionals do not have a common framework that links depletion to user groups of water and their benefits. The absence of a standard hydrological and water management summary is causing confusion and wrong decisions. The non-availability of water flow data is one of the underpinning reasons for not having operational water accounting systems for river basins in place. In this paper, we introduce Water Accounting Plus (WA+, which is a new framework designed to provide explicit spatial information on water depletion and net withdrawal processes in complex river basins. The influence of land use and landscape evapotranspiration on the water cycle is described explicitly by defining land use groups with common characteristics. WA+ presents four sheets including (i a resource base sheet, (ii an evapotranspiration sheet, (iii a productivity sheet, and (iv a withdrawal sheet. Every sheet encompasses a set of indicators that summarise the overall water resources situation. The impact of external (e.g., climate change and internal influences (e.g., infrastructure building can be estimated by studying the changes in these WA+ indicators. Satellite measurements can be used to acquire a vast amount of required data but is not a precondition for implementing WA+ framework. Data from hydrological models and water allocation models can also be used as inputs to WA+.

  10. Does cyclic water stress damage wheat yield more than a single stress?

    Science.gov (United States)

    Ding, Jinfeng; Huang, Zhengjin; Zhu, Min; Li, Chunyan; Zhu, Xinkai; Guo, Wenshan

    2018-01-01

    The occurrence of water stress during wheat growth is more frequent due to climate change. Three experiments (cyclic drought, cyclic waterlogging, and cyclic drought plus waterlogging) were conducted to investigate the effects of mild and severe cyclic/single water stress at elongation and heading stages on winter wheat (Triticum aestivum L.) yield. The effect of either mild drought at elongation or mild waterlogging at heading on wheat yield was not significant; however, significance did occur under other single water stresses. As the stress becomes more severe, the yield loss significantly increases. Extreme drought/waterlogging treatment at elongation caused a greater yield penalty than stress at heading stage. Except the combination of mild drought and mild waterlogging treatment, cyclic water stress significantly decreased wheat yields. The decrease in wheat yield under cyclic severe drought and waterlogging was significantly higher than any other treatment, with percentage decreases of 71.52 and 73.51%, respectively. In general, a yield reduction from mild cyclic water stress did not indicate more severe damage than single treatments; in contrast, grain yield suffered more when water stress occurred again after severe drought and waterlogging. Drought during elongation significantly decreased kernel number, whereas drought at heading/waterlogging during elongation and heading decreased the spike weight, which might be the main reason for the yield penalty. Furthermore, water stress caused variation in the decrease of total biomass and/or harvest index. The present study indicates comprehensive understanding of the types, degree, and stages of water stress are essential for assessing the impact of multiple water stresses on wheat yield.

  11. Single ventricle, bicuspid aorta and interatrial wall aneurysm as a rare complex adult congenital heart disease: a case report

    OpenAIRE

    Berisha, Blerim; Krasniqi, Xhevdet; Thaqi, Agim; Gashi, Masar; Ko?inaj, Dardan

    2009-01-01

    Background Single ventricle, bicuspid aortic valve and interatrial wall aneurysm in adulthood are a rare and unique case in medical literature. This presented case with congenital heart disease has never been treated surgically and clinical consequences seriously presented in adulthood. Case presentation A 27 year old man with complex congenital heart disease presented. At the age of six, the single ventricle was ultrasonographly diagnosed, but at age 27 clinical consequences started to be se...

  12. Determinants of single family residential water use across scales in four western US cities.

    Science.gov (United States)

    Chang, Heejun; Bonnette, Matthew Ryan; Stoker, Philip; Crow-Miller, Britt; Wentz, Elizabeth

    2017-10-15

    A growing body of literature examines urban water sustainability with increasing evidence that locally-based physical and social spatial interactions contribute to water use. These studies however are based on single-city analysis and often fail to consider whether these interactions occur more generally. We examine a multi-city comparison using a common set of spatially-explicit water, socioeconomic, and biophysical data. We investigate the relative importance of variables for explaining the variations of single family residential (SFR) water uses at Census Block Group (CBG) and Census Tract (CT) scales in four representative western US cities - Austin, Phoenix, Portland, and Salt Lake City, - which cover a wide range of climate and development density. We used both ordinary least squares regression and spatial error regression models to identify the influence of spatial dependence on water use patterns. Our results show that older downtown areas show lower water use than newer suburban areas in all four cities. Tax assessed value and building age are the main determinants of SFR water use across the four cities regardless of the scale. Impervious surface area becomes an important variable for summer water use in all cities, and it is important in all seasons for arid environments such as Phoenix. CT level analysis shows better model predictability than CBG analysis. In all cities, seasons, and spatial scales, spatial error regression models better explain the variations of SFR water use. Such a spatially-varying relationship of urban water consumption provides additional evidence for the need to integrate urban land use planning and municipal water planning. Copyright © 2017 Elsevier B.V. All rights reserved.

  13. Shallow Water Measurements Using a Single Green Laser Corrected by Building a Near Water Surface Penetration Model

    Directory of Open Access Journals (Sweden)

    Jianhu Zhao

    2017-04-01

    Full Text Available To reduce the size and cost of an integrated infrared (IR and green airborne LiDAR bathymetry (ALB system, and improve the accuracy of the green ALB system, this study proposes a method to accurately determine water surface and water bottom heights using a single green laser corrected by the near water surface penetration (NWSP model. The factors that influence the NWSP of green laser are likewise analyzed. In addition, an NWSP modeling method is proposed to determine the relationship between NWSP and the suspended sediment concentration (SSC of the surface layer, scanning angle of a laser beam and sensor height. The water surface and water bottom height models are deduced by considering NWSP and using only green laser based on the measurement principle of the IR laser and green laser, as well as employing the relationship between NWSP and the time delay of the surface return of the green laser. Lastly, these methods and models are applied to a practical ALB measurement. Standard deviations of 3.0, 5.3, and 1.3 cm are obtained by the NWSP, water-surface height, and water-bottom height models, respectively. Several beneficial conclusions and recommendations are drawn through the experiments and discussions.

  14. Study of water diffusion on single-supported bilayer lipid membranes by quasielastic neutron scattering

    DEFF Research Database (Denmark)

    Bai, M.; Miskowiec, A.; Hansen, F. Y.

    2012-01-01

    High-energy-resolution quasielastic neutron scattering has been used to elucidate the diffusion of water molecules in proximity to single bilayer lipid membranes supported on a silicon substrate. By varying sample temperature, level of hydration, and deuteration, we identify three different types...... of diffusive water motion: bulk-like, confined, and bound. The motion of bulk-like and confined water molecules is fast compared to those bound to the lipid head groups (7-10 H2O molecules per lipid), which move on the same nanosecond time scale as H atoms within the lipid molecules. Copyright (C) EPLA, 2012...

  15. Degradation of Epoxy-Steel Single Lap Joints Immersed in Water

    DEFF Research Database (Denmark)

    Goglio, L; Rezaei, Mohsen

    2015-01-01

    Exposure to environmental factors, especially moisture, is recognized as the major cause of degradation of adhesive joints. In this work, complementing a previous study on exposure to moisture, single lap joints were subjected to immersion in water, up to five weeks, at room temperature and 50 °C...

  16. A double parameters measurement of steam-water two-phase flow with single orifice

    International Nuclear Information System (INIS)

    Zhong Shuoping; Tong Yunxian; Yu Meiying

    1992-08-01

    A double parameters measurement of steam-water two-phase flow with single orifice is described. An on-line measurement device based on micro-computer has been developed. The measured r.m.s error of steam quality is less than 6.5% and the measured relative r.m.s. error of mass flow rate is less than 9%

  17. Single-Cylinder Diesel Engine Tests with Unstabilized Water-in-Fuel Emulsions

    Science.gov (United States)

    1978-08-01

    A single-cylinder, four-stroke cycle diesel engine was operated on unstabilized water-in-fuel emulsions. Two prototype devices were used to produce the emulsions on-line with the engine. More than 350 test points were run with baseline diesel fuel an...

  18. Cover crops in mixtures do not use water differently than single-species plantings

    Science.gov (United States)

    Some recent statements have been made about the benefits of growing cover crops in mixtures as compared with single-species plantings of cover crops. One of those stated benefits is greatly reduced water use by cover crops grown in mixtures. The objectives of this study were to characterize soil wat...

  19. Single-Walled Carbon Nanotubes as Fluorescence Biosensors for Pathogen Recognition in Water Systems

    Directory of Open Access Journals (Sweden)

    Venkata K. K. Upadhyayula

    2008-01-01

    Full Text Available The possibility of using single-walled carbon nanotubes (SWCNTs aggregates as fluorescence sensors for pathogen recognition in drinking water treatment applications has been studied. Batch adsorption study is conducted to adsorb large concentrations of Staphylococcus aureus aureus SH 1000 and Escherichia coli pKV-11 on single-walled carbon nanotubes. Subsequently the immobilized bacteria are detected with confocal microscopy by coating the nanotubes with fluorescence emitting antibodies. The Freundlich adsorption equilibrium constant (k for S.aureus and E.coli determined from batch adsorption study was found to be 9×108 and 2×108 ml/g, respectively. The visualization of bacterial cells adsorbed on fluorescently modified carbon nanotubes is also clearly seen. The results indicate that hydrophobic single-walled carbon nanotubes have excellent bacterial adsorption capacity and fluorescent detection capability. This is an important advancement in designing fluorescence biosensors for pathogen recognition in water systems.

  20. Single-tree water use and water-use efficiencies of selected ...

    African Journals Online (AJOL)

    In South Africa, the development of a plantation tree industry using fast-growing introduced species was accelerated by the limited extent of indigenous forests. However, concerns about the impacts of plantations on the country's limited water resources has initiated forest hydrology research and subsequent regulation of ...

  1. Chemical synthesis of water-soluble, chiral conducting-polymer complexes

    Science.gov (United States)

    Wang, Hsing-Lin; McCarthy, Patrick A.; Yang, Sze Cheng

    2003-01-01

    The template-guided synthesis of water-soluble, chiral conducting polymer complexes is described. Synthesis of water-soluble polyaniline complexes is achieved by carefully controlling the experimental parameters such as; acid concentration, ionic strength, monomer/template ratio, total reagent concentration, and order of reagent addition. Chiral (helical) polyaniline complexes can be synthesized by addition of a chiral inducing agent (chiral acid) prior to polymerization, and the polyaniline helix can be controlled by the addition of the (+) or (-) form of the chiral acid. Moreover the quantity of chiral acid and the salt content has a significant impact on the degree of chirality in the final polymer complexes. The polyaniline and the template have been found to be mixed at the molecular level which results in chiral complexes that are robust through repeated doping and dedoping cycles.

  2. CAAS: an atmospheric correction algorithm for the remote sensing of complex waters

    Directory of Open Access Journals (Sweden)

    P. Shanmugam

    2012-01-01

    Full Text Available The current SeaDAS atmospheric correction algorithm relies on the computation of optical properties of aerosols based on radiative transfer combined with a near-infrared (NIR correction scheme (originally with assumptions of zero water-leaving radiance for the NIR bands and several ancillary parameters to remove atmospheric effects in remote sensing of ocean colour. The failure of this algorithm over complex waters has been reported by many recent investigations, and can be attributed to the inadequate NIR correction and constraints for deriving aerosol optical properties whose characteristics are the most difficult to evaluate because they vary rapidly with time and space. The possibility that the aerosol and sun glint contributions can be derived in the whole spectrum of ocean colour solely from a knowledge of the total and Rayleigh-corrected radiances is developed in detail within the framework of a Complex water Atmospheric correction Algorithm Scheme (CAAS that makes no use of ancillary parameters. The performance of the CAAS algorithm is demonstrated for MODIS/Aqua imageries of optically complex waters and yields physically realistic water-leaving radiance spectra that are not possible with the SeaDAS algorithm. A preliminary comparison with in-situ data for several regional waters (moderately complex to clear waters shows encouraging results, with absolute errors of the CAAS algorithm closer to those of the SeaDAS algorithm. The impact of the atmospheric correction was also examined on chlorophyll retrievals with a Case 2 water bio-optical algorithm, and it was found that the CAAS algorithm outperformed the SeaDAS algorithm in terms of producing accurate pigment estimates and recovering areas previously flagged out by the later algorithm. These findings suggest that the CAAS algorithm can be used for applications focussing in quantitative assessments of the biological and biogeochemical properties in complex waters, and can easily be

  3. High resolution discrimination of clinical Mycobacterium tuberculosis complex strains based on single nucleotide polymorphisms.

    Directory of Open Access Journals (Sweden)

    Susanne Homolka

    Full Text Available Recently, the diversity of the Mycobacterium tuberculosis complex (MTBC population structure has been described in detail. Based on geographical separation and specific host pathogen co-evolution shaping MTBC virulence traits, at least 20 major lineages/genotypes have evolved finally leading to a clear influence of strain genetic background on transmissibility, clinical presentation/outcome, and resistance development. Therefore, high resolution genotyping for characterization of strains in larger studies is mandatory for understanding mechanisms of host-pathogen-interaction and to improve tuberculosis (TB control. Single nucleotide polymorphisms (SNPs represent the most reliable markers for lineage classification of clinical isolates due to the low levels of homoplasy, however their use is hampered either by low discriminatory power or by the need to analyze a large number of genes to achieve higher resolution. Therefore, we carried out de novo sequencing of 26 genes (approx. 20000 bp per strain in a reference collection of MTBC strains including all major genotypes to define a highly discriminatory gene set. Overall, 161 polymorphisms were detected of which 59 are genotype-specific, while 13 define deeper branches such as the Euro-American lineage. Unbiased investigation of the most variable set of 11 genes in a population based strain collection (one year, city of Hamburg, Germany confirmed the validity of SNP analysis as all strains were classified with high accuracy. Taken together, we defined a diagnostic algorithm which allows the identification of 17 MTBC phylogenetic lineages with high confidence for the first time by sequencing analysis of just five genes. In conclusion, the diagnostic algorithm developed in our study is likely to open the door for a low cost high resolution sequence/SNP based differentiation of the MTBC with a very high specificity. High throughput assays can be established which will be needed for large association

  4. Ecohydrodynamics of cold-water coral reefs: a case study of the Mingulay Reef Complex (western Scotland.

    Directory of Open Access Journals (Sweden)

    Juan Moreno Navas

    Full Text Available Ecohydrodynamics investigates the hydrodynamic constraints on ecosystems across different temporal and spatial scales. Ecohydrodynamics play a pivotal role in the structure and functioning of marine ecosystems, however the lack of integrated complex flow models for deep-water ecosystems beyond the coastal zone prevents further synthesis in these settings. We present a hydrodynamic model for one of Earth's most biologically diverse deep-water ecosystems, cold-water coral reefs. The Mingulay Reef Complex (western Scotland is an inshore seascape of cold-water coral reefs formed by the scleractinian coral Lophelia pertusa. We applied single-image edge detection and composite front maps using satellite remote sensing, to detect oceanographic fronts and peaks of chlorophyll a values that likely affect food supply to corals and other suspension-feeding fauna. We also present a high resolution 3D ocean model to incorporate salient aspects of the regional and local oceanography. Model validation using in situ current speed, direction and sea elevation data confirmed the model's realistic representation of spatial and temporal aspects of circulation at the reef complex including a tidally driven current regime, eddies, and downwelling phenomena. This novel combination of 3D hydrodynamic modelling and remote sensing in deep-water ecosystems improves our understanding of the temporal and spatial scales of ecological processes occurring in marine systems. The modelled information has been integrated into a 3D GIS, providing a user interface for visualization and interrogation of results that allows wider ecological application of the model and that can provide valuable input for marine biodiversity and conservation applications.

  5. Measurement of the single π0 production rate in neutral current neutrino interactions on water

    Science.gov (United States)

    Abe, K.; Amey, J.; Andreopoulos, C.; Antonova, M.; Aoki, S.; Ariga, A.; Ashida, Y.; Assylbekov, S.; Autiero, D.; Ban, S.; Barbi, M.; Barker, G. J.; Barr, G.; Barry, C.; Bartet-Friburg, P.; Batkiewicz, M.; Berardi, V.; Berkman, S.; Bhadra, S.; Bienstock, S.; Blondel, A.; Bolognesi, S.; Bordoni, S.; Boyd, S. B.; Brailsford, D.; Bravar, A.; Bronner, C.; Buizza Avanzini, M.; Calland, R. G.; Campbell, T.; Cao, S.; Cartwright, S. L.; Castillo, R.; Catanesi, M. G.; Cervera, A.; Chappell, A.; Checchia, C.; Cherdack, D.; Chikuma, N.; Christodoulou, G.; Clifton, A.; Coleman, J.; Collazuol, G.; Coplowe, D.; Cremonesi, L.; Cudd, A.; Dabrowska, A.; De Rosa, G.; Dealtry, T.; Denner, P. F.; Dennis, S. R.; Densham, C.; Dewhurst, D.; Di Lodovico, F.; Di Luise, S.; Dolan, S.; Drapier, O.; Duffy, K. E.; Dumarchez, J.; Dunkman, M.; Dunne, P.; Dziewiecki, M.; Emery-Schrenk, S.; Ereditato, A.; Feusels, T.; Finch, A. J.; Fiorentini, G. A.; Friend, M.; Fujii, Y.; Fukuda, D.; Fukuda, Y.; Furmanski, A. P.; Galymov, V.; Garcia, A.; Giffin, S. G.; Giganti, C.; Gilje, K.; Gizzarelli, F.; Golan, T.; Gonin, M.; Grant, N.; Hadley, D. R.; Haegel, L.; Haigh, J. T.; Hamilton, P.; Hansen, D.; Harada, J.; Hara, T.; Hartz, M.; Hasegawa, T.; Hastings, N. C.; Hayashino, T.; Hayato, Y.; Helmer, R. L.; Hierholzer, M.; Hillairet, A.; Himmel, A.; Hiraki, T.; Hiramoto, A.; Hirota, S.; Hogan, M.; Holeczek, J.; Hosomi, F.; Huang, K.; Ichikawa, A. K.; Ieki, K.; Ikeda, M.; Imber, J.; Insler, J.; Intonti, R. A.; Irvine, T. J.; Ishida, T.; Ishii, T.; Iwai, E.; Iwamoto, K.; Izmaylov, A.; Jacob, A.; Jamieson, B.; Jiang, M.; Johnson, S.; Jo, J. H.; Jonsson, P.; Jung, C. K.; Kabirnezhad, M.; Kaboth, A. C.; Kajita, T.; Kakuno, H.; Kameda, J.; Karlen, D.; Karpikov, I.; Katori, T.; Kearns, E.; Khabibullin, M.; Khotjantsev, A.; Kielczewska, D.; Kikawa, T.; Kim, H.; Kim, J.; King, S.; Kisiel, J.; Knight, A.; Knox, A.; Kobayashi, T.; Koch, L.; Koga, T.; Koller, P. P.; Konaka, A.; Kondo, K.; Kopylov, A.; Kormos, L. L.; Korzenev, A.; Koshio, Y.; Kowalik, K.; Kropp, W.; Kudenko, Y.; Kurjata, R.; Kutter, T.; Lagoda, J.; Lamont, I.; Lamoureux, M.; Larkin, E.; Lasorak, P.; Laveder, M.; Lawe, M.; Lazos, M.; Licciardi, M.; Lindner, T.; Liptak, Z. J.; Litchfield, R. P.; Li, X.; Longhin, A.; Lopez, J. P.; Lou, T.; Ludovici, L.; Lu, X.; Magaletti, L.; Mahn, K.; Malek, M.; Manly, S.; Maret, L.; Marino, A. D.; Marteau, J.; Martin, J. F.; Martins, P.; Martynenko, S.; Maruyama, T.; Matveev, V.; Mavrokoridis, K.; Ma, W. Y.; Mazzucato, E.; McCarthy, M.; McCauley, N.; McFarland, K. S.; McGrew, C.; Mefodiev, A.; Metelko, C.; Mezzetto, M.; Mijakowski, P.; Minamino, A.; Mineev, O.; Mine, S.; Missert, A.; Miura, M.; Moriyama, S.; Morrison, J.; Mueller, Th. A.; Murphy, S.; Myslik, J.; Nakadaira, T.; Nakahata, M.; Nakamura, K. G.; Nakamura, K.; Nakamura, K. D.; Nakanishi, Y.; Nakayama, S.; Nakaya, T.; Nakayoshi, K.; Nantais, C.; Nielsen, C.; Nirkko, M.; Nishikawa, K.; Nishimura, Y.; Novella, P.; Nowak, J.; O'Keeffe, H. M.; Ohta, R.; Okumura, K.; Okusawa, T.; Oryszczak, W.; Oser, S. M.; Ovsyannikova, T.; Owen, R. A.; Oyama, Y.; Palladino, V.; Palomino, J. L.; Paolone, V.; Patel, N. D.; Paudyal, P.; Pavin, M.; Payne, D.; Perkin, J. D.; Petrov, Y.; Pickard, L.; Pickering, L.; Pinzon Guerra, E. S.; Pistillo, C.; Popov, B.; Posiadala-Zezula, M.; Poutissou, J.-M.; Poutissou, R.; Pritchard, A.; Przewlocki, P.; Quilain, B.; Radermacher, T.; Radicioni, E.; Ratoff, P. N.; Ravonel, M.; Rayner, M. A.; Redij, A.; Reinherz-Aronis, E.; Riccio, C.; Rojas, P.; Rondio, E.; Rossi, B.; Roth, S.; Rubbia, A.; Ruggeri, A. C.; Rychter, A.; Sacco, R.; Sakashita, K.; Sánchez, F.; Sato, F.; Scantamburlo, E.; Scholberg, K.; Schwehr, J.; Scott, M.; Seiya, Y.; Sekiguchi, T.; Sekiya, H.; Sgalaberna, D.; Shah, R.; Shaikhiev, A.; Shaker, F.; Shaw, D.; Shiozawa, M.; Shirahige, T.; Short, S.; Smy, M.; Sobczyk, J. T.; Sobel, H.; Sorel, M.; Southwell, L.; Stamoulis, P.; Steinmann, J.; Stewart, T.; Stowell, P.; Suda, Y.; Suvorov, S.; Suzuki, A.; Suzuki, K.; Suzuki, S. Y.; Suzuki, Y.; Tacik, R.; Tada, M.; Takahashi, S.; Takeda, A.; Takeuchi, Y.; Tamura, R.; Tanaka, H. K.; Tanaka, H. A.; Terhorst, D.; Terri, R.; Thakore, T.; Thompson, L. F.; Tobayama, S.; Toki, W.; Tomura, T.; Touramanis, C.; Tsukamoto, T.; Tzanov, M.; Uchida, Y.; Vacheret, A.; Vagins, M.; Vallari, Z.; Vasseur, G.; Vilela, C.; Vladisavljevic, T.; Wachala, T.; Wakamatsu, K.; Walter, C. W.; Wark, D.; Warzycha, W.; Wascko, M. O.; Weber, A.; Wendell, R.; Wilkes, R. J.; Wilking, M. J.; Wilkinson, C.; Wilson, J. R.; Wilson, R. J.; Wret, C.; Yamada, Y.; Yamamoto, K.; Yamamoto, M.; Yanagisawa, C.; Yano, T.; Yen, S.; Yershov, N.; Yokoyama, M.; Yoo, J.; Yoshida, K.; Yuan, T.; Yu, M.; Zalewska, A.; Zalipska, J.; Zambelli, L.; Zaremba, K.; Ziembicki, M.; Zimmerman, E. D.; Zito, M.; Żmuda, J.; T2K Collaboration

    2018-02-01

    The single π0 production rate in neutral current neutrino interactions on water in a neutrino beam with a peak neutrino energy of 0.6 GeV has been measured using the PØD, one of the subdetectors of the T2K near detector. The production rate was measured for data taking periods when the PØD contained water (2.64 ×1020 protons-on-target) and also periods without water (3.49 ×1020 protons-on-target). A measurement of the neutral current single π0 production rate on water is made using appropriate subtraction of the production rate with water in from the rate with water out of the target region. The subtraction analysis yields 106 ±41 ±69 signal events where the uncertainties are statistical (stat.) and systematic (sys.) respectively. This is consistent with the prediction of 157 events from the nominal simulation. The measured to expected ratio is 0.68 ±0.26 (stat ) ±0.44 (sys ) ±0.12 (flux ) . The nominal simulation uses a flux integrated cross section of 7.63 ×10-39 cm2 per nucleon with an average neutrino interaction energy of 1.3 GeV.

  6. Perspectives of Complexity in Water Governance: Local Experiences of Global Trends

    Directory of Open Access Journals (Sweden)

    Michele-Lee Moore

    2013-10-01

    Full Text Available Those responsible for water governance face great complexity. However, the conceptualisations of what comprises that complexity have been broad and inconsistent. When efforts are made to address the complexity in water governance, it is unclear whether the problems and the related solutions will be understood across the actors and institutions involved. This paper provides a review of the literature focused on global water governance to discern core themes that commonly characterise discussions of complexity. It then considers how the consequences of these issues are manifested at the local scale through an examination of empirical research of the Murray-Darling Basin Authority and the Prachinburi River Basin Committee. The results demonstrate that a history of a technical, depoliticised discourse is often perceived to contribute to complexity. The consequence is that when a severe ecological disturbance occurs within a river basin with poorly understood causes, few tools are available to support river basin organisations to address the political nature of these challenges. Additionally, a lack of clear authority structures has been recognised globally, but locally this can contribute to conflict amongst the 'governors' of water. Finally, a range of contested definitions and governance frameworks exists that contributes to complexity, but confronting the diversity of perspectives can lead to ethical dilemmas given that the decisions will affect the health and livelihoods of basin communities.

  7. High coating of Ru(II) complexes on gold nanoparticles for single particle luminescence imaging in cells.

    Science.gov (United States)

    Rogers, Nicola J; Claire, Sunil; Harris, Robert M; Farabi, Shiva; Zikeli, Gerald; Styles, Iain B; Hodges, Nikolas J; Pikramenou, Zoe

    2014-01-18

    Gold nanoparticles are efficiently labelled with a luminescent ruthenium complex, producing 13 and 100 nm diameter, monodisperse red-emissive imaging probes with luminescence lifetimes prolonged over the molecular unit. Single, 100 nm particles are observed in whole cell luminescence imaging which reveals their biomolecular association with chromatin in the nucleus of cancer cells.

  8. Single conversion audio amplifier and DC-AC converters with high performance and low complexity control scheme

    DEFF Research Database (Denmark)

    Poulsen, Søren; Andersen, Michael Andreas E.

    2004-01-01

    This paper proposes a novel control topology for a mains isolated single conversion audio amplifier and DC-AC converters. The topology is made for use in audio applications, and differs from prior art in terms of significantly reduced distortion as well as lower system complexity. The topology can...

  9. Spectral trends in the fluorescence of single bacterial light-harvesting complexes: Experiments and modified redfield simulations

    NARCIS (Netherlands)

    Rutkauskas, D.; Novoderezhkin, V.; Gall, A.; Olsen, J.; Cogdell, R.J.; Hunter, C.N.; van Grondelle, R.

    2006-01-01

    In this work we present and discuss the single-molecule fluorescence spectra of a variety of species of light-harvesting complexes: LH2 of Rhodopseudomonas acidophila, Rhodobacter sphaeroides, and Rhodospirillum molischianum and LH1 of Rhodobacter sphaeroides. The emission spectrum of these

  10. Low-Complexity Model Predictive Control of Single-Phase Three-Level Rectifiers with Unbalanced Load

    DEFF Research Database (Denmark)

    Ma, Junpeng; Song, Wensheng; Wang, Xiongfei

    2018-01-01

    The fluctuation of the neutral-point potential in single-phase three-level rectifiers leads to coupling between the line current regulation and dc-link voltage balancing, deteriorating the quality of line current. For addressing this issue, this paper proposes a low-complexity model predictive...

  11. Just add water: reproducible singly dispersed silver nanoparticle suspensions on-demand

    Science.gov (United States)

    MacCuspie, Robert I.; Allen, Andrew J.; Martin, Matthew N.; Hackley, Vincent A.

    2013-07-01

    Silver nanoparticles (AgNPs) are of interest due to their antimicrobial attributes, which are derived from their inherent redox instability and subsequent release of silver ions. At the same time, this instability is a substantial challenge for achieving stable long-term storage for on-demand use of AgNPs. In this study, we describe and validate a "just add water" approach for achieving suspensions of principally singly dispersed AgNPs. By lyophilizing (freeze drying) the formulated AgNPs into a solid powder, or cake, water is removed thereby eliminating solution-based chemical changes. Storing under inert gas further reduces surface reactions such as oxidation. An example of how to optimize a lyophilization formulation is presented, as well as example formulations for three AgNP core sizes. This "just add water" approach enables ease of use for the researcher desiring on-demand singly dispersed AgNP suspensions from a single master batch. Implementation of this methodology will enable studies to be performed over long periods of time and across different laboratories using particles that are identical chemically and physically and available on-demand. In addition, the approach of freeze drying and on-demand reconstitution by adding water has enabled the development of AgNP reference materials with the required shelf-life stability, one of the principal objectives of this research.

  12. Detailed Investigation of the Structural, Thermal, and Electronic Properties of Gold Isocyanide Complexes with Mechano-Triggered Single-Crystal-to-Single-Crystal Phase Transitions.

    Science.gov (United States)

    Seki, Tomohiro; Sakurada, Kenta; Muromoto, Mai; Seki, Shu; Ito, Hajime

    2016-02-01

    Mechano-induced phase transitions in organic crystalline materials, which can alter their properties, have received much attention. However, most mechano-responsive molecular crystals exhibit crystal-to-amorphous phase transitions, and the intermolecular interaction patterns in the daughter phase are difficult to characterize. We have investigated phenyl(phenylisocyanide)gold(I) (1) and phenyl(3,5-dimethylphenylisocyanide)gold(I) (2) complexes, which exhibit a mechano-triggered single-crystal-to-single-crystal phase transition. Previous reports of complexes 1 and 2 have focused on the relationships between the crystalline structures and photoluminescence properties; in this work we have focused on other aspects. The face index measurements of complexes 1 and 2 before and after the mechano-induced phase transitions have indicated that they undergo non-epitaxial phase transitions without a rigorous orientational relationship between the mother and daughter phases. Differential scanning calorimetry analyses revealed the phase transition of complex 1 to be enthalpically driven by the formation of new aurophilic interactions. In contrast, the phase transition of complex 2 was found to be entropically driven, with the closure of an empty void in the mother phase. Scanning electron microscopy observation showed that the degree of the charging effect of both complexes 1 and 2 was changed by the phase transitions, which suggests that the formation of the aurophilic interactions affords more effective conductive pathways. Moreover, flash-photolysis time-resolved microwave conductivity measurements revealed that complex 1 increased in conductivity after the phase change, whereas the conductivity of complex 2 decreased. These contrasting results were explained by the different patterns in the aurophilic interactions. Finally, an intriguing disappearing polymorphism of complex 2 has been reported, in which a polymorph form could not be obtained again after some period of time

  13. Thermodynamics of complex structures formed between single-stranded DNA oligomers and the KH domains of the far upstream element binding protein

    Energy Technology Data Exchange (ETDEWEB)

    Chakraborty, Kaushik; Sinha, Sudipta Kumar; Bandyopadhyay, Sanjoy, E-mail: sanjoy@chem.iitkgp.ernet.in [Molecular Modeling Laboratory, Department of Chemistry, Indian Institute of Technology, Kharagpur 721302 (India)

    2016-05-28

    The noncovalent interaction between protein and DNA is responsible for regulating the genetic activities in living organisms. The most critical issue in this problem is to understand the underlying driving force for the formation and stability of the complex. To address this issue, we have performed atomistic molecular dynamics simulations of two DNA binding K homology (KH) domains (KH3 and KH4) of the far upstream element binding protein (FBP) complexed with two single-stranded DNA (ss-DNA) oligomers in aqueous media. Attempts have been made to calculate the individual components of the net entropy change for the complexation process by adopting suitable statistical mechanical approaches. Our calculations reveal that translational, rotational, and configurational entropy changes of the protein and the DNA components have unfavourable contributions for this protein-DNA association process and such entropy lost is compensated by the entropy gained due to the release of hydration layer water molecules. The free energy change corresponding to the association process has also been calculated using the Free Energy Perturbation (FEP) method. The free energy gain associated with the KH4–DNA complex formation has been found to be noticeably higher than that involving the formation of the KH3–DNA complex.

  14. Diverse and tunable electronic structures of single-layer metal phosphorus trichalcogenides for photocatalytic water splitting

    International Nuclear Information System (INIS)

    Liu, Jian; Li, Xi-Bo; Wang, Da; Liu, Li-Min; Lau, Woon-Ming; Peng, Ping

    2014-01-01

    The family of bulk metal phosphorus trichalcogenides (APX 3 , A = M II , M 0.5 I M 0.5 III ; X = S, Se; M I , M II , and M III represent Group-I, Group-II, and Group-III metals, respectively) has attracted great attentions because such materials not only own magnetic and ferroelectric properties, but also exhibit excellent properties in hydrogen storage and lithium battery because of the layered structures. Many layered materials have been exfoliated into two-dimensional (2D) materials, and they show distinct electronic properties compared with their bulks. Here we present a systematical study of single-layer metal phosphorus trichalcogenides by density functional theory calculations. The results show that the single layer metal phosphorus trichalcogenides have very low formation energies, which indicates that the exfoliation of single layer APX 3 should not be difficult. The family of single layer metal phosphorus trichalcogenides exhibits a large range of band gaps from 1.77 to 3.94 eV, and the electronic structures are greatly affected by the metal or the chalcogenide atoms. The calculated band edges of metal phosphorus trichalcogenides further reveal that single-layer ZnPSe 3 , CdPSe 3 , Ag 0.5 Sc 0.5 PSe 3 , and Ag 0.5 In 0.5 PX 3 (X = S and Se) have both suitable band gaps for visible-light driving and sufficient over-potentials for water splitting. More fascinatingly, single-layer Ag 0.5 Sc 0.5 PSe 3 is a direct band gap semiconductor, and the calculated optical absorption further convinces that such materials own outstanding properties for light absorption. Such results demonstrate that the single layer metal phosphorus trichalcogenides own high stability, versatile electronic properties, and high optical absorption, thus such materials have great chances to be high efficient photocatalysts for water-splitting

  15. Characterization of the nanostructure of complexes formed by single- or double-stranded oligonucleotides with a cationic surfactant.

    Science.gov (United States)

    Liu, Xiaoyang; Abbott, Nicholas L

    2010-12-02

    We report the use of dynamic light scattering (DLS), small-angle neutron scattering (SANS), and small-angle X-ray scattering (SAXS) to characterize the nanostructure of complexes formed by either single- or double-stranded oligonucleotides with a cationic surfactant (cetyltrimethylammonium bromide, CTAB) in aqueous solution (1 mM Li(2)SO(4)). For single-stranded oligonucleotides 5'-A(20)-3' and 5'-CCCCATTCTAGCAGCCCGGG-3', both the appearance of two Bragg peaks (at 0.14 and 0.28 Å(-1)) in SAXS spectra with a spacing of 1:2 and form factor fits to SANS spectra are consistent with the presence of multilamellar vesicles (with, on average, 6-9 layers with a periodicity of 45-48 Å). Some samples showed evidence of an additional Bragg peak (at 0.20 Å(-1)) associated with periodic packing (with a periodicity of 31 Å) of the oligonucleotides within the lamellae of the nanostructure. The nucleotide composition of the single-stranded oligonucleotides was also found to impact the number and size of the complexes formed with CTAB. In contrast to 5'-A(20)-3' and 5'-CCCCATTCTAGCAGCCCGGG-3', 5'-T(20)-3' did not change the state of aggregation of CTAB (globular micelles) over a wide range of oligonucleotide:CTAB charge ratios. These results support the proposition that hydrophobic interactions, as well as electrostatics, play a central role in the formation of complexes between cationic amphiphiles and single-stranded oligonucleotides and thus give rise to nanostructures that depend on nucleotide composition. In contrast to the single-stranded oligonucleotides, for double-stranded oligonucleotides mixed with CTAB, three Bragg peaks (0.13, 0.23, and 0.25 Å(-1)) in SAXS spectra with a spacing ratio of 1:√3:√4 and characteristic changes in SANS spectra indicate formation of a hexagonal nanostructure. Also, the composition of the double-stranded oligonucleotides did not measurably impact the nanostructure of complexes formed with CTAB, suggesting that electrostatic

  16. Determination of (Mentha pipertia L. Water Requirement, Single and Dual Crop Coefficients

    Directory of Open Access Journals (Sweden)

    H. Ghamarnia

    2014-12-01

    Full Text Available For optimal use of water resources determination of crop coefficients and water requirement for each region is necessary.The present study was conducted to determine the values of water requirement and crop coefficients of Peppermint (Mentha piperita L. in a semi arid climate. For this purpose, eight water balance drainable lysimeters were used. For those reasons two lysimeters was used for grass and bare soil evapotranspiration estimation. Also in six other lysimeters, peppermint in two groups A (Plant growth was continued until the end of flowering. and B (plant harvested three times, after reaching a height of 10-12 cm was planted. Finally the average water requirement of Peppermint in two lysimeters groups A and B were determined as 664.4 and 566.4 mm respectively. Single and base crop coefficients for lysimeters in group A, for the initial, development and middle stages of peppermint growth were determined as, 0.69 ، 1.03 ، 1.27 and 0.29، 0.86، 1.17 respectively . Also the average of single crop coefficients on first, second and third harvests for lysimeters in group B was determined as 0.84 ، 0.92 ، 0.96 respectively.

  17. Complex network analysis of phase dynamics underlying oil-water two-phase flows

    Science.gov (United States)

    Gao, Zhong-Ke; Zhang, Shan-Shan; Cai, Qing; Yang, Yu-Xuan; Jin, Ning-De

    2016-01-01

    Characterizing the complicated flow behaviors arising from high water cut and low velocity oil-water flows is an important problem of significant challenge. We design a high-speed cycle motivation conductance sensor and carry out experiments for measuring the local flow information from different oil-in-water flow patterns. We first use multivariate time-frequency analysis to probe the typical features of three flow patterns from the perspective of energy and frequency. Then we infer complex networks from multi-channel measurements in terms of phase lag index, aiming to uncovering the phase dynamics governing the transition and evolution of different oil-in-water flow patterns. In particular, we employ spectral radius and weighted clustering coefficient entropy to characterize the derived unweighted and weighted networks and the results indicate that our approach yields quantitative insights into the phase dynamics underlying the high water cut and low velocity oil-water flows. PMID:27306101

  18. Management of complex multi-reservoir water distribution systems using advanced control theoretic tools and techniques

    CERN Document Server

    Chmielowski, Wojciech Z

    2013-01-01

    This study discusses issues of optimal water management in a complex distribution system. The main elements of the water-management system under consideration are retention reservoirs, among which water transfers are possible, and a network of connections between these reservoirs and water treatment plants (WTPs). System operation optimisation involves determining the proper water transport routes and their flow volumes from the retention reservoirs to the WTPs, and the volumes of possible transfers among the reservoirs, taking into account transport-related delays for inflows, outflows and water transfers in the system. Total system operation costs defined by an assumed quality coefficient should be minimal. An analytical solution of the optimisation task so formulated has been obtained as a result of using Pontriagin’s maximum principle with reference to the quality coefficient assumed. Stable start and end conditions in reservoir state trajectories have been assumed. The researchers have taken into accou...

  19. Ice Protection of Turbojet Engines by Inertia Separation of Water II : Single-offset-duct System

    Science.gov (United States)

    Von Glahn, Uwe

    1948-01-01

    Investigation of a single-offset-duct system designed to prevent entrance of water into a turbojet engine was conducted on a half-scale nacelle model. An investigation was made to determine ram-pressure recovery and radial velocity profiles at the compressor section and icing characteristics of such a duct system. At a design inlet velocity of 0.77, the maximum ram-pressure recovery attained with effective water-separating inlet was 77 percent, which is considerably less than attainable with a direct-ram inlet. Continuous heating of the accessory-housing surface would be required for inlets that have a small ice storage space.

  20. Investigating the Potential of Single-Walled Aluminosilicate Nanotubes in Water Desalination.

    Science.gov (United States)

    Liou, Kai-Hsin; Kang, Dun-Yen; Lin, Li-Chiang

    2017-01-18

    Water shortage has become a critical issue. To facilitate the large-scale deployment of reverse-osmosis water desalination to produce fresh water, discovering novel membranes is essential. Here, we computationally demonstrate the great potential of single-walled aluminosilicate nanotubes (AlSiNTs), materials that can be synthesized through scalable methods, in desalination. State-of-the-art molecular dynamics simulations were employed to investigate the desalination performance and structure-performance relationship of AlSiNTs. Free energy profiles, passage time distribution, and water density map were also analyzed to further understand the dependence of transport properties on diameter and water dynamics in the nanotubes. AlSiNTs with an inner diameter of 0.86 nm were found to fully reject NaCl ions while allowing orders of magnitude higher water fluxes compared to currently available reverse osmosis membranes, providing opportunities in water desalination. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  1. Impact of enterprises of Ural mineral resource complex on water resources

    OpenAIRE

    Zaliya Maratovna Bobrova; Oksana Yur'evna Il'ina; Gennadiy Andreevich Studenok; Evgeniy Mikhaylovich Tseytlin

    2016-01-01

    The article discusses the negative impact of mining and metallurgical enterprises of the Middle and South Urals on water resources. Authors define characteristic pollutants for mineral resources complex, including ferrous, nonferrous metallurgy and mining enterprises of building materials. Authors also show the information about water pollution contaminants, including metals, nitrogen compounds, sulfates, manganese and other substances. The article describes main causes of pollution and measu...

  2. Small angle neutron scattering study of isolated single wall carbon nano tubes in water

    International Nuclear Information System (INIS)

    Doe, Chang-Woo; Kim, Tae-Hwan; Choi, Sung-Min; Kline, Steven R.

    2007-01-01

    As an effort to provide more practical approaches to a wide range of potential applications of carbon nano tubes, we report a new type of noncovalently functionalized isolated single-walled carbon nano tube(SWNT) which is easily dispersible in water by only ten minutes of mild vortex mixing. The structure and quality of dispersion have been investigated using small angle neutron scattering (SANS) technique

  3. Managing the Drivers of Air Flow and Water Vapor Transport in Existing Single-Family Homes

    Energy Technology Data Exchange (ETDEWEB)

    Cummings, James [Building America Partnership for Improved Residential Construction (BA-PIRC), Cocoa, FL (United States); Withers, Charles [Building America Partnership for Improved Residential Construction (BA-PIRC), Cocoa, FL (United States); Martin, Eric [Building America Partnership for Improved Residential Construction (BA-PIRC), Cocoa, FL (United States); Moyer, Neil [Building America Partnership for Improved Residential Construction (BA-PIRC), Cocoa, FL (United States)

    2012-10-01

    This report is a revision of an earlier report titled: Measure Guideline: Managing the Drivers of Air Flow and Water Vapor Transport in Existing Single-Family Homes. Revisions include: Information in the text box on page 1 was revised to reflect the most accurate information regarding classifications as referenced in the 2012 International Residential Code. “Measure Guideline” was dropped from the title of the report. An addition was made to the reference list.

  4. Pressure transient analysis in single and two-phase water by finite difference methods

    International Nuclear Information System (INIS)

    Berry, G.F.; Daley, J.G.

    1977-01-01

    An important consideration in the design of LMFBR steam generators is the possibility of leakage from a steam generator water tube. The ensuing sodium/water reaction will be largely controlled by the amount of water available at the leak site, thus analysis methods treating this event must have the capability of accurately modeling pressure transients through all states of water occurring in a steam generator, whether single or two-phase. The equation systems of the present model consist of the conservation equations together with an equation of state for one-dimensional homogeneous flow. These equations are then solved using finite difference techniques with phase considerations and non-equilibrium effects being treated through the equation of state. The basis for water property computation is Keenan's 'fundamental equation of state' which is applicable to single-phase water at pressures less than 1000 bars and temperatures less than 1300 0 C. This provides formulations allowing computation of any water property to any desired precision. Two-phase properties are constructed from values on the saturation line. The use of formulations permits the direct calculation of any thermodynamic property (or property derivative) to great precision while requiring very little computer storage, but does involve considerable computation time. For this reason an optional calculation scheme based on the method of 'transfinite interpolation' is included to give rapid computation in selected regions with decreased precision. The conservation equations were solved using the second order Lax-Wendroff scheme which includes wall friction, allows the formation of shocks and locally supersonic flow. Computational boundary conditions were found from a method-of-characteristics solution at the reservoir and receiver ends. The local characteristics were used to interpolate data from inside the pipe to the boundary

  5. Lanthanide complexes that respond to changes in cyanide concentration in water

    Energy Technology Data Exchange (ETDEWEB)

    Routledge, Jack D.; Zhang, Xuejian; Connolly, Michael; Tropiano, Manuel; Blackburn, Octavia A.; Beer, Paul D.; Aldridge, Simon; Faulkner, Stephen [Inorganic Chemistry Laboratory, Department of Chemistry, University of Oxford (United Kingdom); Kenwright, Alan M. [Department of Chemistry, Durham University (United Kingdom)

    2017-06-26

    Cyanide ions are shown to interact with lanthanide complexes of phenacylDO3A derivatives in aqueous solution, giving rise to changes in the luminescence and NMR spectra. These changes are the consequence of cyanohydrin formation, which is favored by the coordination of the phenacyl carbonyl group to the lanthanide center. These complexes display minimal affinity for fluoride and can detect cyanide at concentrations less than 1 μm. By contrast, lanthanide complexes with DOTAM derivatives display no affinity for cyanide in water, but respond to changes in fluoride concentration. (copyright 2017 Wiley-VCH Verlag GmbH and Co. KGaA, Weinheim)

  6. Thermal-Hydraulics analysis of pressurized water reactor core by using single heated channel model

    Directory of Open Access Journals (Sweden)

    Reza Akbari

    2017-08-01

    Full Text Available Thermal hydraulics of nuclear reactor as a basis of reactor safety has a very important role in reactor design and control. The thermal-hydraulic analysis provides input data to the reactor-physics analysis, whereas the latter gives information about the distribution of heat sources, which is needed to perform the thermal-hydraulic analysis. In this study single heated channel model as a very fast model for predicting thermal hydraulics behavior of pressurized water reactor core has been developed. For verifying the results of this model, we used RELAP5 code as US nuclear regulatory approved thermal hydraulics code. The results of developed single heated channel model have been checked with RELAP5 results for WWER-1000. This comparison shows the capability of single heated channel model for predicting thermal hydraulics behavior of reactor core.

  7. Single-footprint retrievals of temperature, water vapor and cloud properties from AIRS

    Science.gov (United States)

    Irion, Fredrick W.; Kahn, Brian H.; Schreier, Mathias M.; Fetzer, Eric J.; Fishbein, Evan; Fu, Dejian; Kalmus, Peter; Wilson, R. Chris; Wong, Sun; Yue, Qing

    2018-02-01

    Single-footprint Atmospheric Infrared Sounder spectra are used in an optimal estimation-based algorithm (AIRS-OE) for simultaneous retrieval of atmospheric temperature, water vapor, surface temperature, cloud-top temperature, effective cloud optical depth and effective cloud particle radius. In a departure from currently operational AIRS retrievals (AIRS V6), cloud scattering and absorption are in the radiative transfer forward model and AIRS single-footprint thermal infrared data are used directly rather than cloud-cleared spectra (which are calculated using nine adjacent AIRS infrared footprints). Coincident MODIS cloud data are used for cloud a priori data. Using single-footprint spectra improves the horizontal resolution of the AIRS retrieval from ˜ 45 to ˜ 13.5 km at nadir, but as microwave data are not used, the retrieval is not made at altitudes below thick clouds. An outline of the AIRS-OE retrieval procedure and information content analysis is presented. Initial comparisons of AIRS-OE to AIRS V6 results show increased horizontal detail in the water vapor and relative humidity fields in the free troposphere above the clouds. Initial comparisons of temperature, water vapor and relative humidity profiles with coincident radiosondes show good agreement. Future improvements to the retrieval algorithm, and to the forward model in particular, are discussed.

  8. Calculation of formation constants of single-charged complex ions of bivalent metals in solutions

    International Nuclear Information System (INIS)

    Allakhverdov, G.R.

    1985-01-01

    A new method for calculating formation constants of complexes of bivalent metals in solutions is suggested. The method is based on using relations characterizing concentration dependence of activity factors and theis interrelation with osmotic coefficients. It is shown that the results of formation constant calculations of complexes MX + (M-Mg, Ca, Sr, Ba, Cd, Co, Zn, Ni, Fe, Mn, Cu; X-Cl, Br, I, NOΛ3) performed with a computer using experimental data in the 0.1-0.5 m(m-molality) concentration range, are in satisfactory agreement with literature data obtained by various research methods. It is established that for all metals the stability of halide complexes drops in the MCl + >MBr + >MI + series. In the series of complexes formed by alkaline earth metals, the complexes stability grows with increase of metal atomic number

  9. Humic substances in natural waters and their complexation with trace metals and radionuclides: a review

    International Nuclear Information System (INIS)

    Boggs, S. Jr.; Livermore, D.; Seitz, M.G.

    1985-07-01

    Dissolved humic substances (humic and fulvic acids) occur in surface waters and groundwaters in concentrations ranging from less than 1 mg(C)/L to more than 100 mg(C)/L. Humic substances are strong complexing agents for many trace metals in the environment and are also capable of forming stable soluble complexes or chelates with radionuclides. Concentrations of humic materials as low as 1 mg(C)/L can produce a detectable increase in the mobility of some actinide elements by forming soluble complexes that inhibit sorption of the radionuclides onto rock materials. The stability of trace metal- or radionuclide-organic complexes is commonly measured by an empirically determined conditional stability constant (K'), which is based on the ratio of complexed metal (radionuclide) in solution to the product concentration of uncomplexed metal and humic complexant. Larger values of stability constants indicate greater complex stability. The stability of radionuclide-organic complexes is affected both by concentration variables and envionmental factors. In general, complexing is favored by increased of radionuclide, increased pH, and decreased ionic strength. Actinide elements are generally most soluble in their higher oxidation states. Radionuclides can also form stable, insoluble complexes with humic materials that tend to reduce radionuclide mobility. These insoluble complexes may be radionuclide-humate colloids that subsequently precipitate from solution, or complexes of radionuclides and humic substances that sorb to clay minerals or other soil particulates strongly enough to immobilize the radionuclides. Colloid formation appears to be favored by increased radionuclide concentration and lowered pH; however, the conditions that favor formation of insoluble complexes that sorb to particulates are still poorly understood. 129 refs., 25 figs., 19 tabs

  10. Nanosheet Supported Single-Metal Atom Bifunctional Catalyst for Overall Water Splitting.

    Science.gov (United States)

    Ling, Chongyi; Shi, Li; Ouyang, Yixin; Zeng, Xiao Cheng; Wang, Jinlan

    2017-08-09

    Nanosheet supported single-atom catalysts (SACs) can make full use of metal atoms and yet entail high selectivity and activity, and bifunctional catalysts can enable higher performance while lowering the cost than two separate unifunctional catalysts. Supported single-atom bifunctional catalysts are therefore of great economic interest and scientific importance. Here, on the basis of first-principles computations, we report a design of the first single-atom bifunctional eletrocatalyst, namely, isolated nickel atom supported on β 12 boron monolayer (Ni 1 /β 12 -BM), to achieve overall water splitting. This nanosheet supported SAC exhibits remarkable electrocatalytic performance with the computed overpotential for oxygen/hydrogen evolution reaction being just 0.40/0.06 V. The ab initio molecular dynamics simulation shows that the SAC can survive up to 800 K elevated temperature, while enacting a high energy barrier of 1.68 eV to prevent isolated Ni atoms from clustering. A viable experimental route for the synthesis of Ni 1 /β 12 -BM SAC is demonstrated from computer simulation. The desired nanosheet supported single-atom bifunctional catalysts not only show great potential for achieving overall water splitting but also offer cost-effective opportunities for advancing clean energy technology.

  11. Does problem complexity matter for environmental policy delivery? How public authorities address problems of water governance.

    Science.gov (United States)

    Kirschke, Sabrina; Newig, Jens; Völker, Jeanette; Borchardt, Dietrich

    2017-07-01

    Problem complexity is often assumed to hamper effective environmental policy delivery. However, this claim is hardly substantiated, given the dominance of qualitative small-n designs in environmental governance research. We studied 37 types of contemporary problems defined by German water governance to assess the impact of problem complexity on policy delivery through public authorities. The analysis is based on a unique data set related to these problems, encompassing both in-depth interview-based data on complexities and independent official data on policy delivery. Our findings show that complexity in fact tends to delay implementation at the stage of planning. However, different dimensions of complexity (goals, variables, dynamics, interconnections, and uncertainty) impact on the different stages of policy delivery (goal formulation, stages and degrees of implementation) in various ways. Copyright © 2017 Elsevier Ltd. All rights reserved.

  12. Performance of pond-wetland complexes as a preliminary processor of drinking water sources.

    Science.gov (United States)

    Wang, Weidong; Zheng, Jun; Wang, Zhongqiong; Zhang, Rongbin; Chen, Qinghua; Yu, Xinfeng; Yin, Chengqing

    2016-01-01

    Shijiuyang Constructed Wetland (110 hm(2)) is a drinking water source treatment wetland with primary structural units of ponds and plant-bed/ditch systems. The wetland can process about 250,000 tonnes of source water in the Xincheng River every day and supplies raw water for Shijiuyang Drinking Water Plant. Daily data for 28 months indicated that the major water quality indexes of source water had been improved by one grade. The percentage increase for dissolved oxygen and the removal rates of ammonia nitrogen, iron and manganese were 73.63%, 38.86%, 35.64%, and 22.14% respectively. The treatment performance weight of ponds and plant-bed/ditch systems was roughly equal but they treated different pollutants preferentially. Most water quality indexes had better treatment efficacy with increasing temperature and inlet concentrations. These results revealed that the pond-wetland complexes exhibited strong buffering capacity for source water quality improvement. The treatment cost of Shijiuyang Drinking Water Plant was reduced by about 30.3%. Regional rainfall significantly determined the external river water levels and adversely deteriorated the inlet water quality, thus suggesting that the "hidden" diffuse pollution in the multitudinous stream branches as well as their catchments should be the controlling emphases for river source water protection in the future. The combination of pond and plant-bed/ditch systems provides a successful paradigm for drinking water source pretreatment. Three other drinking water source treatment wetlands with ponds and plant-bed/ditch systems are in operation or construction in the stream networks of the Yangtze River Delta and more people will be benefited. Copyright © 2015. Published by Elsevier B.V.

  13. TTT and PIKK Complex Genes Reverted to Single Copy Following Polyploidization and Retain Function Despite Massive Retrotransposition in Maize

    Directory of Open Access Journals (Sweden)

    Nelson Garcia

    2017-11-01

    Full Text Available The TEL2, TTI1, and TTI2 proteins are co-chaperones for heat shock protein 90 (HSP90 to regulate the protein folding and maturation of phosphatidylinositol 3-kinase-related kinases (PIKKs. Referred to as the TTT complex, the genes that encode them are highly conserved from man to maize. TTT complex and PIKK genes exist mostly as single copy genes in organisms where they have been characterized. Members of this interacting protein network in maize were identified and synteny analyses were performed to study their evolution. Similar to other species, there is only one copy of each of these genes in maize which was due to a loss of the duplicated copy created by ancient allotetraploidy. Moreover, the retained copies of the TTT complex and the PIKK genes tolerated extensive retrotransposon insertion in their introns that resulted in increased gene lengths and gene body methylation, without apparent effect in normal gene expression and function. The results raise an interesting question on whether the reversion to single copy was due to selection against deleterious unbalanced gene duplications between members of the complex as predicted by the gene balance hypothesis, or due to neutral loss of extra copies. Uneven alteration of dosage either by adding extra copies or modulating gene expression of complex members is being proposed as a means to investigate whether the data supports the gene balance hypothesis or not.

  14. Toward controlling water oxidation catalysis: tunable activity of ruthenium complexes with axial imidazole/DMSO ligands.

    Science.gov (United States)

    Wang, Lei; Duan, Lele; Stewart, Beverly; Pu, Maoping; Liu, Jianhui; Privalov, Timofei; Sun, Licheng

    2012-11-14

    Using the combinations of imidazole and dimethyl sulfoxide (DMSO) as axial ligands and 2,2'-bipyridine-6,6'-dicarboxylate (bda) as the equatorial ligand, we have synthesized six novel ruthenium complexes with noticeably different activity as water oxidation catalysts (WOCs). In four C(s) symmetric Ru(II)(κ(3)-bda)(DMSO)L(2) complexes L = imidazole (1), N-methylimidazole (2), 5-methylimidazole (3), and 5-bromo-N-methylimidazole (4). Additionally, in two C(2v) symmetric Ru(II)(κ(4)-bda)L(2) complexes L = 5-nitroimidazole (5) and 5-bromo-N-methylimidazole (6), that is, fully equivalent axial imidazoles. A detailed characterization of all complexes and the mechanistic investigation of the catalytic water oxidation have been carried out with a number of experimental techniques, that is, kinetics, electrochemistry and high resolution mass spectrometry (HR-MS), and density functional theory (DFT) calculations. We have observed the in situ formation of a Ru(II)-complex with the accessible seventh coordination position. The measured catalytic activities and kinetics of complex 1-6 revealed details about an important structure-activity relation: the connection between the nature of axial ligands in the combination and either the increase or decrease of the catalytic activity. In particular, an axial DMSO group substantially increases the turnover frequency of WOCs reported in the article, with the ruthenium-complex having one axial 5-bromo-N-methyl-imidazole and one axial DMSO (4), we have obtained a high initial turnover frequency of ∼180 s(-1). DFT modeling of the binuclear reaction pathway of the O-O bond formation in catalytic water oxidation further corroborated the concept of the mechanistic significance of the axial ligands and rationalized the experimentally observed difference in the activity of complexes with imidazole/DMSO and imidazole/imidazole combinations of axial ligands.

  15. A unique circular path of moving single bubble sonoluminescence in water

    International Nuclear Information System (INIS)

    Sadighi-Bonabi, Rasoul; Mirheydari, Mona; Ebrahimi, Homa; Rezaee, Nastaran; Nikzad, Lida

    2011-01-01

    Based on a quasi-adiabatic model, the parameters of the bubble interior for a moving single bubble sonoluminescence (m-SBSL) in water are calculated. By using a complete form of the hydrodynamic force, a unique circular path for the m-SBSL in water is obtained. The effect of the ambient pressure variation on the bubble trajectory is also investigated. It is concluded that as the ambient pressure increases, the bubble moves along a circular path with a larger radius and all bubble parameters, such as gas pressure, interior temperature and light intensity, increase. A comparison is made between the parameters of the moving bubble in water and those in N-methylformamide. With fluid viscosity increasing, the circular path changes into an elliptic form and the light intensity increases. (electromagnetism, optics, acoustics, heat transfer, classical mechanics, and fluid dynamics)

  16. Study on single-channel signals of water Cherenkov detector array for the LHAASO project

    Energy Technology Data Exchange (ETDEWEB)

    Li, H.C., E-mail: lihuicai@ihep.ac.cn [University of Nankai, Tianjin 300071 (China); Yao, Z.G.; Chen, M.J. [Institute of High Energy Physics, Chinese Academy of Sciences, Beijing 100049 (China); Yu, C.X. [University of Nankai, Tianjin 300071 (China); Zha, M.; Wu, H.R.; Gao, B.; Wang, X.J. [Institute of High Energy Physics, Chinese Academy of Sciences, Beijing 100049 (China); Liu, J.Y.; Liao, W.Y. [University of Nankai, Tianjin 300071 (China); Huang, D.Z. [Institute of High Energy Physics, Chinese Academy of Sciences, Beijing 100049 (China)

    2017-05-11

    The Large High Altitude Air Shower Observatory (LHAASO) is planned to be built at Daocheng, Sichuan Province, China. The water Cherenkov detector array (WCDA), with an area of 78,000 m{sup 2} and capacity of 350,000 tons of purified water, is one of the major components of the LHAASO project. A 9-cell detector prototype array has been built at the Yangbajing site, Tibet, China to comprehensively understand the water Cherenkov technique and investigate the engineering issues of WCDA. In this paper, the rate and charge distribution of single-channel signals are evaluated using a full detail Monte Carlo simulation. The results are discussed and compared with the results obtained with prototype array.

  17. Single-tree water use and water-use efficiencies of selected indigenous and introduced species in the Southern Cape region of South Africa

    CSIR Research Space (South Africa)

    Mapeto, P

    2017-03-01

    Full Text Available indigenous tree species can provide an additional low water-use form of forestry. Single-tree water use and water-use efficiencies of three indigenous species (Ilex mitis, Ocotea bullata and Podocarpus latifolius) and one introduced species (Pinus radiata...

  18. Capacity of waters in the Magela Creek system, Northern Territory, to complex copper and cadmium

    International Nuclear Information System (INIS)

    Hart, B.T.; Davies, S.H.R.

    1984-08-01

    Two methods were used to determine the concentrations of copper-binding ligand (complexing capacity) and conditional formation constants for waters collected from the Magela Creek system, Northern Territory. These data are particularly important in estimating the concentrations of toxic forms of copper that may result from particular effluent discharge strategies from the Ranger uranium operation

  19. A mixed Ni(II) ionic complex containing V-shaped water trimer ...

    Indian Academy of Sciences (India)

    A mixed Ni(II) ionic complex containing V-shaped water trimer: Synthesis, spectral, structural and thermal properties of. {[Ni(2,2. ′. -bpy)3][Ni(2-cpida)(2,2. ′. -bpy)]} (ClO4).3H2O. NALLASAMY PALANISAMIa, KABALI SENTHILKUMARb, MOHAN GOPALAKRISHNANb and IL-SHIK MOONa,∗. aDepartment of Chemical ...

  20. Computational study of a terphenyl-based Eu3+ complex: effect of small amounts of water

    NARCIS (Netherlands)

    van Veggel, F.C.J.M.; Oude Wolbers, M.P.; Reinhoudt, David

    1998-01-01

    The shielding properties of the terphenyl-based complex L·Eu3+ in methanol solution have been studied by computer simulations with an emphasis on the influence of small amounts of water on the shielding properties. The theoretical studies were carried out in explicit solvent models by molecular

  1. Water oxidation catalysis with nonheme iron complexes under acidic and basic conditions: homogeneous or heterogeneous?

    Science.gov (United States)

    Hong, Dachao; Mandal, Sukanta; Yamada, Yusuke; Lee, Yong-Min; Nam, Wonwoo; Llobet, Antoni; Fukuzumi, Shunichi

    2013-08-19

    Thermal water oxidation by cerium(IV) ammonium nitrate (CAN) was catalyzed by nonheme iron complexes, such as Fe(BQEN)(OTf)2 (1) and Fe(BQCN)(OTf)2 (2) (BQEN = N,N'-dimethyl-N,N'-bis(8-quinolyl)ethane-1,2-diamine, BQCN = N,N'-dimethyl-N,N'-bis(8-quinolyl)cyclohexanediamine, OTf = CF3SO3(-)) in a nonbuffered aqueous solution; turnover numbers of 80 ± 10 and 20 ± 5 were obtained in the O2 evolution reaction by 1 and 2, respectively. The ligand dissociation of the iron complexes was observed under acidic conditions, and the dissociated ligands were oxidized by CAN to yield CO2. We also observed that 1 was converted to an iron(IV)-oxo complex during the water oxidation in competition with the ligand oxidation. In addition, oxygen exchange between the iron(IV)-oxo complex and H2(18)O was found to occur at a much faster rate than the oxygen evolution. These results indicate that the iron complexes act as the true homogeneous catalyst for water oxidation by CAN at low pHs. In contrast, light-driven water oxidation using [Ru(bpy)3](2+) (bpy = 2,2'-bipyridine) as a photosensitizer and S2O8(2-) as a sacrificial electron acceptor was catalyzed by iron hydroxide nanoparticles derived from the iron complexes under basic conditions as the result of the ligand dissociation. In a buffer solution (initial pH 9.0) formation of the iron hydroxide nanoparticles with a size of around 100 nm at the end of the reaction was monitored by dynamic light scattering (DLS) in situ and characterized by X-ray photoelectron spectra (XPS) and transmission electron microscope (TEM) measurements. We thus conclude that the water oxidation by CAN was catalyzed by short-lived homogeneous iron complexes under acidic conditions, whereas iron hydroxide nanoparticles derived from iron complexes act as a heterogeneous catalyst in the light-driven water oxidation reaction under basic conditions.

  2. Quantum coherent energy transfer over varying pathways in single light-harvesting complexes.

    Science.gov (United States)

    Hildner, Richard; Brinks, Daan; Nieder, Jana B; Cogdell, Richard J; van Hulst, Niek F

    2013-06-21

    The initial steps of photosynthesis comprise the absorption of sunlight by pigment-protein antenna complexes followed by rapid and highly efficient funneling of excitation energy to a reaction center. In these transport processes, signatures of unexpectedly long-lived coherences have emerged in two-dimensional ensemble spectra of various light-harvesting complexes. Here, we demonstrate ultrafast quantum coherent energy transfer within individual antenna complexes of a purple bacterium under physiological conditions. We find that quantum coherences between electronically coupled energy eigenstates persist at least 400 femtoseconds and that distinct energy-transfer pathways that change with time can be identified in each complex. Our data suggest that long-lived quantum coherence renders energy transfer in photosynthetic systems robust in the presence of disorder, which is a prerequisite for efficient light harvesting.

  3. A single cognitive heuristic process meets the complexity of domain-specific moral heuristics.

    Science.gov (United States)

    Dubljević, Veljko; Racine, Eric

    2014-10-01

    The inherence heuristic (a) offers modest insights into the complex nature of both the is-ought tension in moral reasoning and moral reasoning per se, and (b) does not reflect the complexity of domain-specific moral heuristics. Formal and general in nature, we contextualize the process described as "inherence heuristic" in a web of domain-specific heuristics (e.g., agent specific; action specific; consequences specific).

  4. The Effect of Geomorphic Complexity on Water Temperature in a Pacific Northwest Alluvial River

    Science.gov (United States)

    Arrigoni, A. S.; Poole, G. C.; Thomas, S. A.; Woessner, W. W.; Mertes, L. A.; Boer, B. R.; O'Daniel, S. J.

    2003-12-01

    Hyporheic exchange of ground and surface water is an important physical process that contributes to the habitat template of alluvial rivers and is known to increase thermal diversity within streams by creating localized or isolated pockets where water temperature is buffered. Although the Umatilla River in northeastern Oregon, USA once supported healthy populations of salmonids (trout, salmon, and charr), summertime water temperatures in the river are now stressful or lethal to salmonids, exceeding 26° C. Using funding from NASA, the Confederated Tribes of the Umatilla Indian Reservation are coordinating the Data Rich Decision Support Environment research project to study the hydrologic and thermal regime of the river. As part of that study, we are documenting the influence of near-channel hyporheic exchange on the river's thermal regime. We instrumented a variety of stream channel units (pools, riffles, spring channels, etc.) and gravel bars with more than 70 temperature loggers. These were used to describe the thermal diversity of the channel and hyporheic zone in geomorphically complex settings where hyporheic exchange is prevalent. The loggers were deployed over a 4-week period during July and August. To monitor surface water temperatures loggers were attached to rebar that was pounded into the stream bed. For monitor hyporheic water temperatures loggers were placed in piezometers set 15 cm to 2 m into gravels . A total station was used to survey bar and streambed topography along with the locations of the temperature loggers. Resulting data suggest that complex channel patterns and bed-forms create hydraulic gradients within the near-channel aquifer that enhance hyporheic exchange. In addition to creating the expected localized patterns of thermal diversity in the stream channel near upwelling water, our data suggest that the cumulative affect of geomorphically complex nodes within the river have the ability to buffer diel temperature variation in the main

  5. Design of Chitosan and Its Water Soluble Derivatives-Based Drug Carriers with Polyelectrolyte Complexes

    Directory of Open Access Journals (Sweden)

    Qing-Xi Wu

    2014-12-01

    Full Text Available Chitosan, the cationic polysaccharide derived from the natural polysaccharide chitin, has been studied as a biomaterial for more than two decades. As a polycationic polymer with favorable properties, it has been widely used to form polyelectrolyte complexes with polyanions for various applications in drug delivery fields. In recent years, a growing number of studies have been focused on the preparation of polyelectrolyte complexes based on chitosan and its water soluble derivatives. They have been considered well-suited as biomaterials for a number of vital drug carriers with targeted/controlled release profiles, e.g., films, capsules, microcapsules. In this work, an overview highlights not only the favorable properties of chitosan and its water soluble derivatives but also the good performance of the polyelectrolyte complexes produced based on chitosan. Their various types of applications as drug carriers are reviewed in detail.

  6. Design of Chitosan and Its Water Soluble Derivatives-Based Drug Carriers with Polyelectrolyte Complexes

    Science.gov (United States)

    Wu, Qing-Xi; Lin, Dong-Qiang; Yao, Shan-Jing

    2014-01-01

    Chitosan, the cationic polysaccharide derived from the natural polysaccharide chitin, has been studied as a biomaterial for more than two decades. As a polycationic polymer with favorable properties, it has been widely used to form polyelectrolyte complexes with polyanions for various applications in drug delivery fields. In recent years, a growing number of studies have been focused on the preparation of polyelectrolyte complexes based on chitosan and its water soluble derivatives. They have been considered well-suited as biomaterials for a number of vital drug carriers with targeted/controlled release profiles, e.g., films, capsules, microcapsules. In this work, an overview highlights not only the favorable properties of chitosan and its water soluble derivatives but also the good performance of the polyelectrolyte complexes produced based on chitosan. Their various types of applications as drug carriers are reviewed in detail. PMID:25532565

  7. Water Soluble Usnic Acid-Polyacrylamide Complexes with Enhanced Antimicrobial Activity against Staphylococcus epidermidis

    Directory of Open Access Journals (Sweden)

    Iolanda Francolini

    2013-04-01

    Full Text Available Usnic acid, a potent antimicrobial and anticancer agent, poorly soluble in water, was complexed to novel antimicrobial polyacrylamides by establishment of strong acidic-base interactions. Thermal and spectroscopic analysis evidenced a molecular dispersion of the drug in the polymers and a complete drug/polymer miscibility for all the tested compositions. The polymer/drug complexes promptly dissolved in water and possessed a greater antimicrobial activity against Staphylococcus epidermidis than both the free drug and the polymer alone. The best results were obtained with the complex based on the lowest molecular weight polymer and containing a low drug content. Such a complex showed a larger inhibition zone of bacterial growth and a lower minimum inhibitory concentration (MIC with respect to usnic acid alone. This improved killing effect is presumably due to the reduced size of the complexes that allows an efficient cellular uptake of the antimicrobial complexes. The killing effect extent seems to be not significantly dependent on usnic acid content in the samples.

  8. AMMOS2: a web server for protein-ligand-water complexes refinement via molecular mechanics.

    Science.gov (United States)

    Labbé, Céline M; Pencheva, Tania; Jereva, Dessislava; Desvillechabrol, Dimitri; Becot, Jérôme; Villoutreix, Bruno O; Pajeva, Ilza; Miteva, Maria A

    2017-07-03

    AMMOS2 is an interactive web server for efficient computational refinement of protein-small organic molecule complexes. The AMMOS2 protocol employs atomic-level energy minimization of a large number of experimental or modeled protein-ligand complexes. The web server is based on the previously developed standalone software AMMOS (Automatic Molecular Mechanics Optimization for in silico Screening). AMMOS utilizes the physics-based force field AMMP sp4 and performs optimization of protein-ligand interactions at five levels of flexibility of the protein receptor. The new version 2 of AMMOS implemented in the AMMOS2 web server allows the users to include explicit water molecules and individual metal ions in the protein-ligand complexes during minimization. The web server provides comprehensive analysis of computed energies and interactive visualization of refined protein-ligand complexes. The ligands are ranked by the minimized binding energies allowing the users to perform additional analysis for drug discovery or chemical biology projects. The web server has been extensively tested on 21 diverse protein-ligand complexes. AMMOS2 minimization shows consistent improvement over the initial complex structures in terms of minimized protein-ligand binding energies and water positions optimization. The AMMOS2 web server is freely available without any registration requirement at the URL: http://drugmod.rpbs.univ-paris-diderot.fr/ammosHome.php. © The Author(s) 2017. Published by Oxford University Press on behalf of Nucleic Acids Research.

  9. High-speed mapping of water isotopes and residence time in Cache Slough Complex, San Francisco Bay Delta, CA

    Data.gov (United States)

    Department of the Interior — Real-time, high frequency (1-second sample interval) GPS location, water quality, and water isotope (δ2H, δ18O) data was collected in the Cache Slough Complex (CSC),...

  10. A manganese oxido complex bearing facially coordinating trispyridyl ligands--is coordination geometry crucial for water oxidation catalysis?

    Science.gov (United States)

    Berends, Hans-Martin; Manke, Anne-Marie; Näther, Christian; Tuczek, Felix; Kurz, Philipp

    2012-05-28

    In this work the synthesis of the novel manganese complex [Mn(2)(III,III)(tpdm)(2)(μ-O)(μ-OAc)(2)](2+) (1) is reported, containing two manganese centres ligated to the unusual, facially coordinating, all-pyridine ligand tpdm (tris(2-pyridyl)methane). The geometric and electronic properties of complex 1 were characterised by X-ray crystallography, vibrational (IR and Raman) and optical spectroscopy (UV/Vis and MCD). Cyclic voltammograms of 1 showed a quasi-reversible oxidation event at 950 mV and an irreversible reduction wave at -250 mV vs. Ag/Ag(+). The redox behaviour of the compound was investigated in detail by UV/Vis- and X-band EPR-spectroelectrochemistry. Both electrochemical (+1200 mV) and chemical (tBuOOH) oxidations transform 1 into the singly oxidized di-μ-oxido species [Mn(2)(III,IV)(tpdm)(2)(μ-O)(2)(μ-OAc)](2+). Further electrochemical oxidation at the same potential results in the removal of a second electron to obtain a Mn(2)(IV,IV)-species. The ability of compound 1 to evolve O(2) was studied using different reaction agents. While reactions with both hydrogen peroxide and peroxomonosulfate yield O(2), homogeneous water-oxidation using Ce(IV) was not observed. Nevertheless, the oxidation reactions of 1 are very interesting model processes for oxidation state (S-state) transitions of the natural manganese water-oxidation catalyst in photosynthesis. However, despite its favourable coordination geometry and multielectron redox chemistry, complex 1 fails to be a catalytically active model for natural water-oxidation.

  11. Structures and energetics of complexation of metal ions with ammonia, water, and benzene: A computational study.

    Science.gov (United States)

    Sharma, Bhaskar; Neela, Y Indra; Narahari Sastry, G

    2016-04-30

    Quantum chemical calculations have been performed at CCSD(T)/def2-TZVP level to investigate the strength and nature of interactions of ammonia (NH3 ), water (H2 O), and benzene (C6 H6 ) with various metal ions and validated with the available experimental results. For all the considered metal ions, a preference for C6 H6 is observed for dicationic ions whereas the monocationic ions prefer to bind with NH3 . Density Functional Theory-Symmetry Adapted Perturbation Theory (DFT-SAPT) analysis has been employed at PBE0AC/def2-TZVP level on these complexes (closed shell), to understand the various energy terms contributing to binding energy (BE). The DFT-SAPT result shows that for the metal ion complexes with H2 O electrostatic component is the major contributor to the BE whereas, for C6 H6 complexes polarization component is dominant, except in the case of alkali metal ion complexes. However, in case of NH3 complexes, electrostatic component is dominant for s-block metal ions, whereas, for the d and p-block metal ion complexes both electrostatic and polarization components are important. The geometry (M(+) -N and M(+) -O distance for NH3 and H2 O complexes respectively, and cation-π distance for C6 H6 complexes) for the alkali and alkaline earth metal ion complexes increases down the group. Natural population analysis performed on NH3 , H2 O, and C6 H6 complexes shows that the charge transfer to metal ions is higher in case of C6 H6 complexes. © 2015 Wiley Periodicals, Inc.

  12. Detection of Water Binding to the Oxygen Evolving Complex Using Low Frequency Sers

    Science.gov (United States)

    Wilson, Andrew J.; Jain, Prashant

    2017-06-01

    The oxygen evolving complex (OEC) in Photosystem II (PSII) is a hallmark catalyst for efficiently splitting water to generate molecular oxygen. Much of what is known about the structure of the OEC has been provided by X-ray analysis of PSII at low temperatures, from which the mechanism of water splitting has been inferred. Surface-enhanced Raman scattering (SERS) offers an opportunity to build on our current understanding of this catalytic system as it can provide time-resolved, molecular vibrational information in a physiological environment. With low frequency SERS, we are able to separate the manganese oxide vibrational modes of the OEC from those in a complex, biological environment. With isotopically labelled water, we use SERS to identify water binding to the OEC. Raman spectra calculated by density functional theory support the assignment of water binding to a manganese atom outside of the cuboidal OEC. Detection of water binding sites on the OEC with SERS can not only compliment previous structural studies, but can also provide a powerful platform for in operando mechanistic studies.

  13. Single-Step Multiplex PCR Assay for Characterization of New World Leishmania Complexes

    Science.gov (United States)

    Harris, Eva; Kropp, Gerald; Belli, Alejandro; Rodriguez, Betzabé; Agabian, Nina

    1998-01-01

    We have developed a PCR assay for one-step differentiation of the three complexes of New World Leishmania (Leishmania braziliensis, Leishmania mexicana, and Leishmania donovani). This multiplex assay is targeted to the spliced leader RNA (mini-exon) gene repeats of these organisms and can detect all three complexes simultaneously, generating differently sized products for each complex. The assay is specific to the Leishmania genus and does not recognize related kinetoplastid protozoa, such as Trypanosoma cruzi, Trypanosoma brucei, and Crithidia fasciculata. It correctly identified Leishmania species with a broad geographic distribution in Central and South America. The sensitivity of the PCR amplification ranged from 1 fg to 10 pg of DNA (0.01 to 100 parasites), depending on the complex detected. Crude extracts of cultured parasites, prepared simply by boiling diluted cultures, served as excellent templates for amplification. Crude preparations of clinical material were also tested. The assay detected L. braziliensis in dermal scrapings from cutaneous leishmanial lesions, Leishmania chagasi in dermal scrapings of atypical cutaneous leishmaniasis, and L. mexicana from lesion aspirates from infected hamsters. We have minimized the material requirements and maximized the simplicity, rapidity, and informative content of this assay to render it suitable for use in laboratories in countries where leishmaniasis is endemic. This assay should be useful for rapid in-country identification of Leishmania parasites, particularly where different Leishmania complexes are found in the same geographical area. PMID:9650950

  14. A single frequency component-based re-estimated MUSIC algorithm for impact localization on complex composite structures

    International Nuclear Information System (INIS)

    Yuan, Shenfang; Bao, Qiao; Qiu, Lei; Zhong, Yongteng

    2015-01-01

    The growing use of composite materials on aircraft structures has attracted much attention for impact monitoring as a kind of structural health monitoring (SHM) method. Multiple signal classification (MUSIC)-based monitoring technology is a promising method because of its directional scanning ability and easy arrangement of the sensor array. However, for applications on real complex structures, some challenges still exist. The impact-induced elastic waves usually exhibit a wide-band performance, giving rise to the difficulty in obtaining the phase velocity directly. In addition, composite structures usually have obvious anisotropy, and the complex structural style of real aircrafts further enhances this performance, which greatly reduces the localization precision of the MUSIC-based method. To improve the MUSIC-based impact monitoring method, this paper first analyzes and demonstrates the influence of measurement precision of the phase velocity on the localization results of the MUSIC impact localization method. In order to improve the accuracy of the phase velocity measurement, a single frequency component extraction method is presented. Additionally, a single frequency component-based re-estimated MUSIC (SFCBR-MUSIC) algorithm is proposed to reduce the localization error caused by the anisotropy of the complex composite structure. The proposed method is verified on a real composite aircraft wing box, which has T-stiffeners and screw holes. Three typical categories of 41 impacts are monitored. Experimental results show that the SFCBR-MUSIC algorithm can localize impact on complex composite structures with an obviously improved accuracy. (paper)

  15. A single frequency component-based re-estimated MUSIC algorithm for impact localization on complex composite structures

    Science.gov (United States)

    Yuan, Shenfang; Bao, Qiao; Qiu, Lei; Zhong, Yongteng

    2015-10-01

    The growing use of composite materials on aircraft structures has attracted much attention for impact monitoring as a kind of structural health monitoring (SHM) method. Multiple signal classification (MUSIC)-based monitoring technology is a promising method because of its directional scanning ability and easy arrangement of the sensor array. However, for applications on real complex structures, some challenges still exist. The impact-induced elastic waves usually exhibit a wide-band performance, giving rise to the difficulty in obtaining the phase velocity directly. In addition, composite structures usually have obvious anisotropy, and the complex structural style of real aircrafts further enhances this performance, which greatly reduces the localization precision of the MUSIC-based method. To improve the MUSIC-based impact monitoring method, this paper first analyzes and demonstrates the influence of measurement precision of the phase velocity on the localization results of the MUSIC impact localization method. In order to improve the accuracy of the phase velocity measurement, a single frequency component extraction method is presented. Additionally, a single frequency component-based re-estimated MUSIC (SFCBR-MUSIC) algorithm is proposed to reduce the localization error caused by the anisotropy of the complex composite structure. The proposed method is verified on a real composite aircraft wing box, which has T-stiffeners and screw holes. Three typical categories of 41 impacts are monitored. Experimental results show that the SFCBR-MUSIC algorithm can localize impact on complex composite structures with an obviously improved accuracy.

  16. Just add water: reproducible singly dispersed silver nanoparticle suspensions on-demand

    International Nuclear Information System (INIS)

    MacCuspie, Robert I.; Allen, Andrew J.; Martin, Matthew N.; Hackley, Vincent A.

    2013-01-01

    Silver nanoparticles (AgNPs) are of interest due to their antimicrobial attributes, which are derived from their inherent redox instability and subsequent release of silver ions. At the same time, this instability is a substantial challenge for achieving stable long-term storage for on-demand use of AgNPs. In this study, we describe and validate a “just add water” approach for achieving suspensions of principally singly dispersed AgNPs. By lyophilizing (freeze drying) the formulated AgNPs into a solid powder, or cake, water is removed thereby eliminating solution-based chemical changes. Storing under inert gas further reduces surface reactions such as oxidation. An example of how to optimize a lyophilization formulation is presented, as well as example formulations for three AgNP core sizes. This “just add water” approach enables ease of use for the researcher desiring on-demand singly dispersed AgNP suspensions from a single master batch. Implementation of this methodology will enable studies to be performed over long periods of time and across different laboratories using particles that are identical chemically and physically and available on-demand. In addition, the approach of freeze drying and on-demand reconstitution by adding water has enabled the development of AgNP reference materials with the required shelf-life stability, one of the principal objectives of this research

  17. Single house on-site grey water treatment using a submerged membrane bioreactor for toilet flushing.

    Science.gov (United States)

    Fountoulakis, M S; Markakis, N; Petousi, I; Manios, T

    2016-05-01

    Wastewater recycling has been and continues to be practiced all over the world for a variety of reasons including: increasing water availability, combating water shortages and drought, and supporting environmental and public health protection. Nowadays, one of the most interesting issues for wastewater recycling is the on-site treatment and reuse of grey water. During this study the efficiency of a compact Submerged Membrane Bioreactor (SMBR) system to treat real grey water in a single house in Crete, Greece, was examined. In the study, grey water was collected from a bathtub, shower and washing machine containing significant amounts of organic matter and pathogens. Chemical oxygen demand (COD) removal in the system was approximately 87%. Total suspended solids (TSS) were reduced from 95mgL(-1) in the influent to 8mgL(-1) in the effluent. The efficiency of the system to reduce anionic surfactants was about 80%. Fecal and total coliforms decreased significantly using the SMBR system due to rejection, by the membrane, used in the study. Overall, the SMBR treatment produces average effluent values that would satisfy international guidelines for indoor reuse applications such as toilet flushing. Copyright © 2016 Elsevier B.V. All rights reserved.

  18. Water drops kinematic analysis: the classic-quantum and single-multiparticle viewpoints

    Science.gov (United States)

    Wrachien, Daniele; Lorenzini, Giulio

    2013-03-01

    One of the most challenging modelling problems in science is that of a particle crossing a gaseous mean. In sprinkler irrigation this applies to a water droplet travelling from the nozzle to the ground. The challenge mainly refers to the intense difficulty in writing and solving the system of governing equations for such complicate process, where many non-linearities occur when describing the relations and dependences among one influential parameter and another. The problem becomes even more complicate when not just a single droplet alone is assessed but a multi-droplet system is accounted for as, in addition to the inter-parameter dependencies, it is also observed an inter-droplet reciprocal affection, mainly due to electrical interactions between the hydrogen and the oxygen atoms of the different water molecules. An alternative to traditional classic approaches to analyse water droplet dynamics in sprinkler irrigation have been recently proposed in the form of a quantum approach, but the whole classic-quantum and single-droplet versus multi-droplet alternatives need to be discussed and pinpointed and these are among the main aims of the present paper which focuses on the theoretical part of the issue, thus highlighting the new perspectives of a deeper comprehension in the spray flow related phenomena.

  19. Single-trial classification of motor imagery differing in task complexity: a functional near-infrared spectroscopy study

    Directory of Open Access Journals (Sweden)

    Wolf Martin

    2011-06-01

    Full Text Available Abstract Background For brain computer interfaces (BCIs, which may be valuable in neurorehabilitation, brain signals derived from mental activation can be monitored by non-invasive methods, such as functional near-infrared spectroscopy (fNIRS. Single-trial classification is important for this purpose and this was the aim of the presented study. In particular, we aimed to investigate a combined approach: 1 offline single-trial classification of brain signals derived from a novel wireless fNIRS instrument; 2 to use motor imagery (MI as mental task thereby discriminating between MI signals in response to different tasks complexities, i.e. simple and complex MI tasks. Methods 12 subjects were asked to imagine either a simple finger-tapping task using their right thumb or a complex sequential finger-tapping task using all fingers of their right hand. fNIRS was recorded over secondary motor areas of the contralateral hemisphere. Using Fisher's linear discriminant analysis (FLDA and cross validation, we selected for each subject a best-performing feature combination consisting of 1 one out of three channel, 2 an analysis time interval ranging from 5-15 s after stimulation onset and 3 up to four Δ[O2Hb] signal features (Δ[O2Hb] mean signal amplitudes, variance, skewness and kurtosis. Results The results of our single-trial classification showed that using the simple combination set of channels, time intervals and up to four Δ[O2Hb] signal features comprising Δ[O2Hb] mean signal amplitudes, variance, skewness and kurtosis, it was possible to discriminate single-trials of MI tasks differing in complexity, i.e. simple versus complex tasks (inter-task paired t-test p ≤ 0.001, over secondary motor areas with an average classification accuracy of 81%. Conclusions Although the classification accuracies look promising they are nevertheless subject of considerable subject-to-subject variability. In the discussion we address each of these aspects, their

  20. GABA(A)-benzodiazepine receptor complex ligands and stress-induced hyperthermia in singly housed mice.

    NARCIS (Netherlands)

    Olivier, B.; Bouwknecht, J.A.; Pattij, T.; Leahy, C.; Oorschot, R. van; Zethof, T.J.

    2002-01-01

    Stress-induced hyperthermia (SIH) in singly housed mice, in which the rectal temperature of a mouse is measured twice with a 10-min interval, enables to study the effects of a drug on the basal (T(1)) and on the stress-enhanced temperature (T(2)), 10 min later, using the rectal procedure as

  1. A Rh III-N-heterocyclic carbene complex from metal-metal singly ...

    Indian Academy of Sciences (India)

    Metal-metal singly bonded [Rh2(CO)4(acac)2][OTf]2 (1) has been synthesized and characterized by spectroscopic and analytical techniques. A density functional theory ... to each rhodium. This work demonstrates the general utility of the metal-metal bonded compounds for the easy synthesis of metal-NHC compounds.

  2. Aqueous Speciation and Electrochemical Properties of a Water-Soluble Manganese Phthalocyanine Complex#

    Science.gov (United States)

    Blakemore, James D.; Hull, Jonathan F.

    2012-01-01

    The speciation behavior of a water-soluble manganese(III) tetrasulfonated phthalocyanine complex was investigated with UV-visible and electron paramagnetic resonance (EPR) spectroscopies, as well as cyclic voltammetry. Parallel-mode EPR (in dimethylformamide:pyridine solvent mix) reveals a six-line hyperfine signal, centered at a g-value of 8.8, for the manganese(III) monomer, characteristic of the d4 S=2 system. The color of an aqueous solution containing the complex is dependent upon the pH of the solution; the phthalocyanine complex can exist as a water-bound monomer, a hydroxide-bound monomer, or an oxo-bridged dimer. Addition of coordinating bases such as borate or pyridine changes the speciation behavior by coordinating the manganese center. From the UV-visible spectra, complete speciation diagrams are plotted by global analysis of the pH-dependent UV-visible spectra, and a complete set of pKa values is obtained by fitting the data to a standard pKa model. Electrochemical studies reveal a pH-independent quasi-reversible oxidation event for the monomeric species, which likely involves oxidation of the organic ligand to the radical cation species. Adsorption of the phthalocyanine complex on the carbon working electrode was sometimes observed. The pKa values and electrochemistry data are discussed in the context of the development of mononuclear water-oxidation catalysts. PMID:22585306

  3. Microwave spectroscopy of 2-(trifluoromethyl)pyridine⋯water complex: Molecular structure and hydrogen bond

    Science.gov (United States)

    Li, Xiaolong; Zheng, Yang; Gou, Qian; Feng, Gang; Xia, Zhining

    2018-01-01

    In order to explore the -CF3 substitution effect on the complexation of pyridine, we investigated the 2-(trifluoromethyl)pyridine⋯water complex by using pulsed jet Fourier transform microwave spectroscopy complemented with quantum chemical calculations. Experimental assignment and ab initio calculations confirmed that the observed complex is stabilized through N⋯H-O and O⋯H-C hydrogen bonds forming a five-membered ring structure. The bonding distance in N⋯H-O is determined to be 2.027(2) Å, whilst that in O⋯H-C interaction is 2.728(2) Å. The quantum theory of atoms in molecules analysis indicates that the interaction energy of N⋯H-O hydrogen bond is ˜22 kJ mol-1 and that for O⋯H-C hydrogen bond is ˜5 kJ mol-1. The water molecule lies almost in the plane of the aromatic ring in the complex. The -CF3 substitution to pyridine quenches the tunneling splitting path of the internal motion of water molecule.

  4. Modeling complexity in engineered infrastructure system: Water distribution network as an example

    Science.gov (United States)

    Zeng, Fang; Li, Xiang; Li, Ke

    2017-02-01

    The complex topology and adaptive behavior of infrastructure systems are driven by both self-organization of the demand and rigid engineering solutions. Therefore, engineering complex systems requires a method balancing holism and reductionism. To model the growth of water distribution networks, a complex network model was developed following the combination of local optimization rules and engineering considerations. The demand node generation is dynamic and follows the scaling law of urban growth. The proposed model can generate a water distribution network (WDN) similar to reported real-world WDNs on some structural properties. Comparison with different modeling approaches indicates that a realistic demand node distribution and co-evolvement of demand node and network are important for the simulation of real complex networks. The simulation results indicate that the efficiency of water distribution networks is exponentially affected by the urban growth pattern. On the contrary, the improvement of efficiency by engineering optimization is limited and relatively insignificant. The redundancy and robustness, on another aspect, can be significantly improved through engineering methods.

  5. Insecticidal Effects of Insecticide, Fungicide, Complex Fertilizer and Wetting Agent Combinations Depending on Water Hardness

    Directory of Open Access Journals (Sweden)

    Slavica Vuković

    2009-01-01

    Full Text Available Simultaneous occurrence of different harmful species in agricultural practice necessitates that different plant protection chemicals be applied at the same time (tank mix. Mix components differ in purpose, mode of action and/or formulation, while addition of nonpesticide components (complex fertilizers, adjuvants and wetting agents is widely practiced today. However, data concerning the effects of water quality used for preparation of working liquids on the biological effects of pesticides is still scarce. Therefore, the objective of this study was to determine insecticidal effects as depending on components used in mixes and water hardness. The effects of mixtures of thiametoxam (Actara 25-WG 0,07kg/ha with azoxystrobin (Quadris 0.75 l/ha, mancozeb (Dithane M-70 2.5 kg/ha, a complex fertilizer (Mortonijc plus 3 kg/ha and a wetting agent (Silwet L-77, depending on the components and water hardness(slightly hard (15.4 d° - tap water from Novi Sad, and very hard (34.7 d° - well water from Adica, a Novi Sad suburb, were determined in a bioassay based on adult mortality rate of the first generation of Colorado potato beetle (Leptinotarsa decemlineata Say. The mixtures were applied by a flooding method. The trial was set up to include four replications. Insecticidal effects were determined 24 h and 48 h after exposure. Thiametoxam effectiveness 24 h and 48 h after application in slightly hard water was 100% when the insecticide was applied alone and in double and triple mixes with the fungicides, complex fertilizer and wetting agent, showing no dependency on mix components.The tested adult population of Colorado potato beetle demonstrated high susmceptibility to thiametoxam, while the other components had no impact in slightly hard water. In very hard water, 24 h after application, the insecticidal effect had the same level of significance to thiametoxam in double and triple mixes, with an exception of thiametoxam+mancozeb+Mortonijc plus and

  6. A framework for modelling the complexities of food and water security under globalisation

    Science.gov (United States)

    Dermody, Brian J.; Sivapalan, Murugesu; Stehfest, Elke; van Vuuren, Detlef P.; Wassen, Martin J.; Bierkens, Marc F. P.; Dekker, Stefan C.

    2018-01-01

    We present a new framework for modelling the complexities of food and water security under globalisation. The framework sets out a method to capture regional and sectoral interdependencies and cross-scale feedbacks within the global food system that contribute to emergent water use patterns. The framework integrates aspects of existing models and approaches in the fields of hydrology and integrated assessment modelling. The core of the framework is a multi-agent network of city agents connected by infrastructural trade networks. Agents receive socio-economic and environmental constraint information from integrated assessment models and hydrological models respectively and simulate complex, socio-environmental dynamics that operate within those constraints. The emergent changes in food and water resources are aggregated and fed back to the original models with minimal modification of the structure of those models. It is our conviction that the framework presented can form the basis for a new wave of decision tools that capture complex socio-environmental change within our globalised world. In doing so they will contribute to illuminating pathways towards a sustainable future for humans, ecosystems and the water they share.

  7. Investigations on complexing cation exchangers and their use for trace analysis in natural waters

    International Nuclear Information System (INIS)

    Lang, H.

    1991-12-01

    The practicability of cation preconcentrations from natural waters by use of EDTrA- and 5-s-oxine- celluloses has been studied. For that purpose the protonation constants as well as the complexation capacities were determined by use of acid/base titrations. In additional titration experiments the complex stability constants for Cu 2+ , Mn 2+ , Co 2+ , Ni 2+ and Ca 2+ were determined examplarely. The interpretation of the experiments was performed using an optimised fit between calculated and experimentally determined pH-titration curves. Calculations have been done by the computer code 'MINEQL'. The determined stability constants are in the same order of magnitude as those given in literature for the water soluble complexes of EDTA, NTA or 5-s-oxine. The preconcentration of cations from natural water samples occurs in accordance with the theoretical predictions. Not ignorable disturbances appear for cations forming hydroxides or oxides in neutral or weakly acidic solutions. By use of radioactive isotopes for Sn 2+ , Zn 4+ and Nb 5+ it can be shown that those ions may form particles or colloids in natural waters. These particles will be filtered in the columns packed with the celluloses and can hardly be removed from there. (author)

  8. A framework for modelling the complexities of food and water security under globalisation

    Directory of Open Access Journals (Sweden)

    B. J. Dermody

    2018-01-01

    Full Text Available We present a new framework for modelling the complexities of food and water security under globalisation. The framework sets out a method to capture regional and sectoral interdependencies and cross-scale feedbacks within the global food system that contribute to emergent water use patterns. The framework integrates aspects of existing models and approaches in the fields of hydrology and integrated assessment modelling. The core of the framework is a multi-agent network of city agents connected by infrastructural trade networks. Agents receive socio-economic and environmental constraint information from integrated assessment models and hydrological models respectively and simulate complex, socio-environmental dynamics that operate within those constraints. The emergent changes in food and water resources are aggregated and fed back to the original models with minimal modification of the structure of those models. It is our conviction that the framework presented can form the basis for a new wave of decision tools that capture complex socio-environmental change within our globalised world. In doing so they will contribute to illuminating pathways towards a sustainable future for humans, ecosystems and the water they share.

  9. Efficient Light-Driven Water Oxidation Catalysis by Dinuclear Ruthenium Complexes.

    Science.gov (United States)

    Berardi, Serena; Francàs, Laia; Neudeck, Sven; Maji, Somnath; Benet-Buchholz, Jordi; Meyer, Franc; Llobet, Antoni

    2015-11-01

    Mastering the light-induced four-electron oxidation of water to molecular oxygen is a key step towards the achievement of overall water splitting to produce alternative solar fuels. In this work, we report two rugged molecular pyrazolate-based diruthenium complexes that efficiently catalyze visible-light-driven water oxidation. These complexes were fully characterized both in the solid state (by X-ray diffraction analysis) and in solution (spectroscopically and electrochemically). Benchmark performances for homogeneous oxygen production have been obtained for both catalysts in the presence of a photosensitizer and a sacrificial electron acceptor at pH 7, and a turnover frequency of up to 11.1 s(-1) and a turnover number of 5300 were obtained after three successive catalytic runs. Under the same experimental conditions with the same setup, the pyrazolate-based diruthenium complexes outperform other well-known water oxidation catalysts owing to both electrochemical and mechanistic aspects. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  10. Electrochemical Water Oxidation and Stereoselective Oxygen Atom Transfer Mediated by a Copper Complex.

    Science.gov (United States)

    Kafentzi, Maria-Chrysanthi; Papadakis, Raffaello; Gennarini, Federica; Kochem, Amélie; Iranzo, Olga; Le Mest, Yves; Le Poul, Nicolas; Tron, Thierry; Faure, Bruno; Simaan, A Jalila; Réglier, Marius

    2018-04-06

    Water oxidation by copper-based complexes to form dioxygen has attracted attention in recent years, with the aim of developing efficient and cheap catalysts for chemical energy storage. In addition, high-valent metal-oxo species produced by the oxidation of metal complexes in the presence of water can be used to achieve substrate oxygenation with the use of H 2 O as an oxygen source. To date, this strategy has not been reported for copper complexes. Herein, a copper(II) complex, [(RPY2)Cu(OTf) 2 ] (RPY2=N-substituted bis[2-pyridyl(ethylamine)] ligands; R=indane; OTf=triflate), is used. This complex, which contains an oxidizable substrate moiety (indane), is used as a tool to monitor an intramolecular oxygen atom transfer reaction. Electrochemical properties were investigated and, upon electrolysis at 1.30 V versus a normal hydrogen electrode (NHE), both dioxygen production and oxygenation of the indane moiety were observed. The ligand was oxidized in a highly diastereoselective manner, which indicated that the observed reactivity was mediated by metal-centered reactive species. The pH dependence of the reactivity was monitored and correlated with speciation deduced from different techniques, ranging from potentiometric titrations to spectroscopic studies and DFT calculations. Water oxidation for dioxygen production occurs at neutral pH and is probably mediated by the oxidation of a mononuclear copper(II) precursor. It is achieved with a rather low overpotential (280 mV at pH 7), although with limited efficiency. On the other hand, oxygenation is maximum at pH 8-8.5 and is probably mediated by the electrochemical oxidation of an antiferromagnetically coupled dinuclear bis(μ-hydroxo) copper(II) precursor. This constitutes the first example of copper-centered oxidative water activation for a selective oxygenation reaction. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  11. Management of complex urethral stricture disease: Algorithm and experience from a single institute

    Directory of Open Access Journals (Sweden)

    Yu-Hua Shau

    2015-09-01

    Conclusion: Complex urethral strictures can be managed by a variety of surgical techniques according to specific stricture locations. However, a careful postoperative follow-up for recurrences is mandatory, since ∼40% of patients undergoing buccal mucosal graft-augmented urethroplasties were expected to have additional procedures after the index urethroplasty.

  12. Spectroscopy of Single Light-Harvesting Complexes from Purple Photosynthetic Bacteria at 1.2 K

    NARCIS (Netherlands)

    Oijen, A.M. van; Ketelaars, M.; Köhler, J.; Aartsma, T.J.; Schmidt, J.

    1998-01-01

    In this Letter we present the first observation of the fluorescence-excitation spectra of individual light-harvesting complexes (LH2) from purple photosynthetic bacteria at 1.2 K. The spectra reveal the electronic transitions to the individual excitonic states of the assembly of absorbing

  13. Mass transfer with complex reversible chemical reactions—I. Single reversible chemical reaction

    NARCIS (Netherlands)

    Versteeg, G.F.; Kuipers, J.A.M.; Beckum, F.P.H. van; Swaaij, W.P.M. van

    1989-01-01

    An improved numerical technique was used in order to develop an absorption model with which it is possible to calculate rapidly absorption rates for the phenomenon of mass transfer accompanied by a complex reversible chemical reaction. This model can be applied for the calculation of the mass

  14. Mass transfer with complex reversible chemical reactions I. Single reversible chemical reaction

    NARCIS (Netherlands)

    Versteeg, Geert; Kuipers, J.A.M.; van Beckum, F.P.H.; van Swaaij, Willibrordus Petrus Maria

    1989-01-01

    An improved numerical technique was used in order to develop an absorption model with which it is possible to calculate rapidly absorption rates for the phenomenon of mass transfer accompanied by a complex reversible chemical reaction. This model can be applied for the calculation of the mass

  15. Data collapse of the spectra of water-based stable single-bubble sonoluminescence

    International Nuclear Information System (INIS)

    Levinsen, Mogens T.

    2010-01-01

    In the early days of stable single-bubble sonoluminescence, it was strongly debated whether the emission was blackbody radiation or whether the bubble was transparent to its own radiation (volume emission). Presently, the volume emission picture is nearly universally accepted. We present new measurements of spectra with apparent color temperatures ranging from 6000 to 21 000 K. We show through data collapse that within experimental uncertainty, apart from a constant, the spectra of strongly driven stable single-bubble sonoluminescence in water can be written as the product between a universal function of wavelength and a functional form that only depends on wavelength and apparent temperature but has no reference to any other parameter specific to the experimental situation. This remarkable result does question our theoretical understanding of the state of the plasma in the interior of strongly driven stable sonoluminescent bubbles.

  16. Multi-frequency complex network from time series for uncovering oil-water flow structure.

    Science.gov (United States)

    Gao, Zhong-Ke; Yang, Yu-Xuan; Fang, Peng-Cheng; Jin, Ning-De; Xia, Cheng-Yi; Hu, Li-Dan

    2015-02-04

    Uncovering complex oil-water flow structure represents a challenge in diverse scientific disciplines. This challenge stimulates us to develop a new distributed conductance sensor for measuring local flow signals at different positions and then propose a novel approach based on multi-frequency complex network to uncover the flow structures from experimental multivariate measurements. In particular, based on the Fast Fourier transform, we demonstrate how to derive multi-frequency complex network from multivariate time series. We construct complex networks at different frequencies and then detect community structures. Our results indicate that the community structures faithfully represent the structural features of oil-water flow patterns. Furthermore, we investigate the network statistic at different frequencies for each derived network and find that the frequency clustering coefficient enables to uncover the evolution of flow patterns and yield deep insights into the formation of flow structures. Current results present a first step towards a network visualization of complex flow patterns from a community structure perspective.

  17. Modeling the Complexities of Water and Hygiene in Limpopo Province South Africa

    Science.gov (United States)

    Mellor, J. E.; Smith, J. A.; Learmonth, G.; Netshandama, V.; Dillingham, R.

    2012-12-01

    Access to sustainable water and sanitation services is one of the biggest challenges the developing world faces as an increasing number of people inhabit those areas. Inadequate access to water and sanitation infrastructure often leads children to drink poor quality water which can result in early childhood diarrhea (ECD). Repeated episodes of ECD can cause serious problems such as growth stunting, cognitive impairment, and even death. Although researchers have long studied the connection between poor access to water and hygiene facilities and ECD, most studies have relied on intervention-control methods to study the effects of singular interventions. Such studies are time-consuming, costly, and fail to acknowledge that the causes and prevention strategies for ECD are numerous and complex. An alternate approach is to think of a community as a complex system in which the engineered, natural and social environments interact in ways that are not easily predicted. Such complex systems have no central or coordinating mechanism and may exhibit emergent behavior which can be counterintuitive and lead to valuable insights. The goal of this research is to develop a robust, quantitative understanding of the complex pathogen transmission chain that leads to ECD. To realize this goal, we have developed an Agent-Based Model (ABM) which simulates individual community member behavior. We have validated this transdisciplinary model with four years of field data from a community in Limpopo Province, South Africa. Our model incorporates data such as household water source preferences, collection habits, household- and source-water quality, water-source reliability and biological regrowth. Our outcome measures are household water quality, ECD incidences, and child growth stunting. This technique allows us to test hypotheses on the computer. Future researchers can implement promising interventions with our partner institution, the University of Venda, and the model can be refined as

  18. Simulation model of a single-stage lithium bromide-water absorption cooling unit

    Science.gov (United States)

    Miao, D.

    1978-01-01

    A computer model of a LiBr-H2O single-stage absorption machine was developed. The model, utilizing a given set of design data such as water-flow rates and inlet or outlet temperatures of these flow rates but without knowing the interior characteristics of the machine (heat transfer rates and surface areas), can be used to predict or simulate off-design performance. Results from 130 off-design cases for a given commercial machine agree with the published data within 2 percent.

  19. Hot water epilepsy: Phenotype and single photon emission computed tomography observations

    Directory of Open Access Journals (Sweden)

    Mehul Patel

    2014-01-01

    Full Text Available We studied the anatomical correlates of reflex hot water epilepsy (HWE using multimodality investigations viz. magnetic resonance imaging (MRI, electroencephalography (EEG, and single photon emission computed tomography (SPECT. Five men (mean age: 27.0 ΁ 5.8 years with HWE were subjected to MRI of brain, video-EEG studies, and SPECT scan. These were correlated with phenotypic presentations. Seizures could be precipitated in three patients with pouring of hot water over the head and semiology of seizures was suggestive of temporal lobe epilepsy. Ictal SPECT showed hyperperfusion in: left medial temporal - one, left lateral temporal - one, and right parietal - one. Interictal SPECT was normal in all five patients and did not help in localization. MRI and interictal EEG was normal in all the patients. The clinical and SPECT studies suggested temporal lobe as the seizure onset zone in some of the patients with HWE.

  20. Fluorescence/luminescence circadian imaging of complex tissues at single-cell resolution.

    Science.gov (United States)

    Sellix, Michael T; Currie, Jake; Menaker, Michael; Wijnen, Herman

    2010-06-01

    The use of luciferase reporter genes together with luminescence detection has enabled high frequency monitoring of molecular circadian clock function in living tissues. With the help of an intensified CCD camera combined with an inverted epifluorescence microscope, the authors have established a new imaging strategy that makes use of transgenic cell type-specific expression of fluorescent proteins to identify cells of interest for subsequent circadian luminescence recording at single-cell resolution.

  1. Synthesis of Freestanding Single-crystal Perovskite Films and Heterostructures by Etching of Sacrificial Water-soluble Layers

    Energy Technology Data Exchange (ETDEWEB)

    Lu, Di; Baek, David J.; Hong, Seung Sae; Kourkoutis, Lena F.; Hikita, Yasuyuki; Hwang, Harold Y.

    2016-08-22

    The ability to create and manipulate materials in two-dimensional (2D) form has repeatedly had transformative impact on science and technology. In parallel with the exfoliation and stacking of intrinsically layered crystals, atomic-scale thin film growth of complex materials has enabled the creation of artificial 2D heterostructures with novel functionality and emergent phenomena, as seen in perovskite heterostructures. However, separation of these layers from the growth substrate has proven challenging, limiting the manipulation capabilities of these heterostructures with respect to exfoliated materials. Here we present a general method to create freestanding perovskite membranes. The key is the epitaxial growth of water-soluble Sr3Al2O6 on perovskite substrates, followed by in situ growth of films and heterostructures. Millimetre-size single-crystalline membranes are produced by etching the Sr3Al2O6 layer in water, providing the opportunity to transfer them to arbitrary substrates and integrate them with heterostructures of semiconductors and layered compounds.

  2. Circular depolarization ratios of single water droplets and finite ice circular cylinders: a modeling study

    Directory of Open Access Journals (Sweden)

    M. Nicolet

    2012-05-01

    Full Text Available Computations of the phase matrix elements for single water droplets and ice crystals in fixed orientations are presented to determine if circular depolarization δC is more accurate than linear depolarization for phase discrimination. T-matrix simulations were performed to calculate right-handed and left-handed circular depolarization ratios δ+C, respectively δ−C and to compare them with linear ones. Ice crystals are assumed to have a circular cylindrical shape where their surface-equivalent diameters range up to 5 μm. The circular depolarization ratios of ice particles were generally higher than linear depolarization and depended mostly on the particle orientation as well as their sizes. The fraction of non-detectable ice crystals (δ<0.05 was smaller considering a circular polarized light source, reaching 4.5%. However, water droplets also depolarized light circularly for scattering angles smaller than 179° and size parameters smaller than 6 at side- and backscattering regions. Differentiation between ice crystals and water droplets might be difficult for experiments performed at backscattering angles which deviate from 180° unlike LIDAR applications. Instruments exploiting the difference in the P44/P11 ratio at a scattering angle around 115° are significantly constrained in distinguishing between water and ice because small droplets with size parameters between 5 and 10 do cause very high circular depolarizations at this angle. If the absence of the liquid phase is confirmed, the use of circular depolarization in single particle detection is more sensitive and less affected by particle orientation.

  3. Separation of cosmic-ray components in a single water Cherenkov detector

    Energy Technology Data Exchange (ETDEWEB)

    Salazar, H. [Facultad de Ciencias Fisico-Matematicas, BUAP, Puebla Pue. 72570 (Mexico); Villasenor, L. [Facultad de Ciencias Fisico-Matematicas, BUAP, Puebla Pue. 72570 (Mexico)]. E-mail: villasen@ifm.umich.mx

    2005-11-11

    We describe the use of a water Cherenkov detector to study in detail the signals associated to secondary cosmic rays. In particular we describe a direct way to identify some of the components of secondary cosmic rays. It consists of a polyethylene tank of 1.54 m of diameter filled with water up to a height of 1.2 with one 8'' phototube looking downwards in the center of the tank at the level of the water. By collecting data using three different types of triggers, namely, vertical non-central muons, vertical central muons and arbitrary muons, we show the existence of very strong correlations among the voltage amplitudes, charge depositions, and rise times from 10% to 90% for isolated electrons, isolated muons and extended air showers using a single detector. The simple technique described also allows a clear identification of the muon interaction with the PMT glass envelope. We discuss a way in which our results can be used, in conjunction with a classification scheme such as neural networks, to form artificial signals for extensive air showers with the purpose to estimate the muon/EM ratio of air showers measured with large ground arrays of water Cherenkov detectors such as in the case of the Pierre Auger Observatory.

  4. A local-optimization refinement algorithm in single particle analysis for macromolecular complex with multiple rigid modules

    Directory of Open Access Journals (Sweden)

    Hong Shan

    2015-12-01

    Full Text Available ABSTRACT Single particle analysis, which can be regarded as an average of signals from thousands or even millions of particle projections, is an efficient method to study the three-dimensional structures of biological macromolecules. An intrinsic assumption in single particle analysis is that all the analyzed particles must have identical composition and conformation. Thus specimen heterogeneity in either composition or conformation has raised great challenges for high-resolution analysis. For particles with multiple conformations, inaccurate alignments and orientation parameters will yield an averaged map with diminished resolution and smeared density. Besides extensive classification approaches, here based on the assumption that the macromolecular complex is made up of multiple rigid modules whose relative orientations and positions are in slight fluctuation around equilibriums, we propose a new method called as local optimization refinement to address this conformational heterogeneity for an improved resolution. The key idea is to optimize the orientation and shift parameters of each rigid module and then reconstruct their three-dimensional structures individually. Using simulated data of 80S/70S ribosomes with relative fluctuations between the large (60S/50S and the small (40S/30S subunits, we tested this algorithm and found that the resolutions of both subunits are significantly improved. Our method provides a proof-of-principle solution for high-resolution single particle analysis of macromolecular complexes with dynamic conformations.

  5. A local-optimization refinement algorithm in single particle analysis for macromolecular complex with multiple rigid modules.

    Science.gov (United States)

    Shan, Hong; Wang, Zihao; Zhang, Fa; Xiong, Yong; Yin, Chang-Cheng; Sun, Fei

    2016-01-01

    Single particle analysis, which can be regarded as an average of signals from thousands or even millions of particle projections, is an efficient method to study the three-dimensional structures of biological macromolecules. An intrinsic assumption in single particle analysis is that all the analyzed particles must have identical composition and conformation. Thus specimen heterogeneity in either composition or conformation has raised great challenges for high-resolution analysis. For particles with multiple conformations, inaccurate alignments and orientation parameters will yield an averaged map with diminished resolution and smeared density. Besides extensive classification approaches, here based on the assumption that the macromolecular complex is made up of multiple rigid modules whose relative orientations and positions are in slight fluctuation around equilibriums, we propose a new method called as local optimization refinement to address this conformational heterogeneity for an improved resolution. The key idea is to optimize the orientation and shift parameters of each rigid module and then reconstruct their three-dimensional structures individually. Using simulated data of 80S/70S ribosomes with relative fluctuations between the large (60S/50S) and the small (40S/30S) subunits, we tested this algorithm and found that the resolutions of both subunits are significantly improved. Our method provides a proof-of-principle solution for high-resolution single particle analysis of macromolecular complexes with dynamic conformations.

  6. Lanthanide Single-Molecule Magnets Framed by Alkali Metals & Magnetic and Spectroscopic Studies of 3d Transition Metal Complexes

    DEFF Research Database (Denmark)

    Konstantatos, Andreas

    This dissertation presents the results of our work on the synthesis and structural characterization of several families of coordination complexes as well as their study with regard to their magnetic properties. Chapter 1 provides a brief introduction in the field and theory of single-molecule mag......This dissertation presents the results of our work on the synthesis and structural characterization of several families of coordination complexes as well as their study with regard to their magnetic properties. Chapter 1 provides a brief introduction in the field and theory of single......-molecule magnets (SMMs). Starting from the archetype SMM Mn12 we present the details of the mechanisms governing the relaxation of the magnetization of these systems. In Chapter 2 we present our work on the coordination chemistry of lanthanides with a new Schiff-base ligand, H3L [(E)-3-((2-hydroxyphenyl......)imino)- methyl)benzene-1,2-diol]. Using this ligand, we were able to synthesize four different families of lanthanide complexes framed by alkali metals. Throughout the chapter we demonstrate how we can exploit the presence of the coordinated alkali metal ions in order to induce changes to the structure...

  7. The influence of large-amplitude librational motion on the hydrogen bond energy for alcohol–water complexes

    DEFF Research Database (Denmark)

    Andersen, Jonas; Heimdal, J.; Larsen, René Wugt

    2015-01-01

    unambiguous assignments of the intermolecular high-frequency out-of-plane and low-frequency in-plane donor OH librational modes for mixed alcohol–water complexes. The vibrational assignments confirm directly that water acts as the hydrogen bond donor in the most stable mixed complexes and the tertiary alcohol...

  8. Photocatalytic hydrogen generation from water with iron carbonyl phosphine complexes: improved water reduction catalysts and mechanistic insights.

    Science.gov (United States)

    Gärtner, Felix; Boddien, Albert; Barsch, Enrico; Fumino, Koichi; Losse, Sebastian; Junge, Henrik; Hollmann, Dirk; Brückner, Angelika; Ludwig, Ralf; Beller, Matthias

    2011-05-27

    An extended study of a novel visible-light-driven water reduction system containing an iridium photosensitizer, an in situ iron(0) phosphine water reduction catalyst (WRC), and triethylamine as sacrificial reductant is described. The influences of solvent composition, ligand, ligand-to-metal ratio, and pH were studied. The use of monodentate phosphine ligands led to improved activity of the WRC. By applying a WRC generated in situ from Fe(3) (CO)(12) and tris[3,5-bis(trifluoromethyl)phenyl]phosphine (P[C(6)H(3)(CF(3))(2)](3), Fe(3)(CO)(12)/PR(3)=1:1.5), a catalyst turnover number of more than 1500 was obtained, which constitutes the highest activity reported for any Fe WRC. The maximum incident photon to hydrogen efficiency obtained was 13.4% (440 nm). It is demonstrated that the evolved H(2) flow (0.23 mmol H(2) h(-1) mg(-1) Fe(3)(CO)(12)) is sufficient to be used in polymer electrolyte membrane fuel cells, which generate electricity directly from water with visible light. Mechanistic studies by NMR spectroscopy, in situ IR spectroscopy, and DFT calculations allow for an improved understanding of the mechanism. With respect to the Fe WRC, the complex [HNEt(3)](+)[HFe(3)(CO)(11)](-) was identified as the key intermediate during the catalytic cycle, which led to light-driven hydrogen generation from water. Copyright © 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  9. Water retention, gas transport, and pore network complexity during short-term regeneration of soil structure

    DEFF Research Database (Denmark)

    Arthur, Emmanuel; Møldrup, Per; Schjønning, Per

    2013-01-01

    Human activities such as mining, grading, and filling results in physical disturbance of soil structure and associated functions, and knowledge on structure recovery after such activities is vital. This study quantifies the newly-formed structure of 22-month field-incubated physically-disturbed (2...... was done using water retention (pore size distribution), soil gas diffusivity, air permeability, and derived pore network complexity parameters. Significant decreases in bulk density (increased total porosity) and increases in pores > 100 1m was observed for incubated samples compared with SR samples......, incubated samples had lower water content, higher air filled porosity, and air permeability than natural intact samples at matric potential of –10 kPa. Despite this, soil pore organization was similar among the two groups but pore network complexity increased in order: SR

  10. Improved Orthogonal T-Snake Model for Complex Water Boundary Extraction

    Directory of Open Access Journals (Sweden)

    MENG Lingkui

    2015-06-01

    Full Text Available A topology adaptive snake (T-Snake model based on orthogonal grids is introduced and improved in this paper, and a proper energy function is designed. A detection and handling mechanism for topological conflict that caused by island shaped hollow is proposed in the model, and therefore accurate extraction for complex boundary of river containing river islands is achieved. For the disadvantage of the need to manually construct the initial contour in the orthogonal T-Snake model, using the minimum fractal dimension to obtain one area of the water and automatically generate an initial contour. The experiment shows that the algorithm of this paper can accurately extract the boundary of the complex water which contains deeply concave regions or river islands, and it has higher accuracy and less time cost than classic Snake model and GVF Snake model.

  11. Bromate determination in water after membrane complexation and total reflection X-ray fluorescence analysis.

    Science.gov (United States)

    Hatzistavros, Vasilios S; Koulouridakis, Pavlos E; Aretaki, Ioanna I; Kallithrakas-Kontos, Nikolaos G

    2007-04-01

    A new method for the determination of trace levels of bromates by selective membrane collection is presented. Various membranes containing a few micrograms of different complexing reagents in a poly(vinyl chloride) matrix were tested. These membranes were produced on the surface of quartz glass (reflectors), and they were immersed in solutions containing bromate and bromide ions. At the first stage the prepared membranes collected both bromate and bromide ions, so different bromide masking agents were put in the analyzed solutions to avoid bromide collection. By the end of the equilibration time, the reflectors were left to dry, and they were analyzed by total reflection X-ray fluorescence (TXRF). The poly(vinyl chloride) with aliquat-336 membrane and o-dianisidin complexing agent gave the best results. The minimum detection limit was equal to 0.9 ng/mL for ultrapure water and 1.0 ng/mL for drinking water.

  12. Chromogenic signaling of water traces by 1,8-naphthalohydrazone-anion complex in organic solvents

    Directory of Open Access Journals (Sweden)

    Veikko Uahengo

    2016-06-01

    Full Text Available A naphthalo-1, 8-bis[(2,4-dinitrophenylhydrazone] sensor (K was synthesized and characterized using UV–vis, 1H NMR and fluorescence spectroscopy. The sensor showed strong colorimetric and spectral response upon the molar addition of acetate or fluoride ion (AcO− or F− in acetonitrile. The complexed state (KF or KAcO of the system showed significant reversibility properties, both in color and spectra, upon the addition of small traces of water. Subsequently, in addition to sensing of fluoride or acetate ions, the complexed KF or KAcO adducts can be used in colorimetric signaling of water traces in different organic mediums. In order to have more understanding of the interaction between K and the anions, the study was supplemented using density functional theory computations.

  13. Ingestion of chromium(VI) in drinking water by human volunteers: Absorption, distribution, and excretion of single and repeated doses

    Energy Technology Data Exchange (ETDEWEB)

    Kerger, B.D.; Corbett, G.E.; Dodge, D.G. [McLaren/Hart-ChemRisk, Irvine, CA (United States); Finley, B.L.; Paustenbach, D.J. [McLaren/Hart-ChemRisk, Alameda, CA (United States)] [and others

    1997-01-01

    This study examines the magnitude of hexavalent chromium [Cr(VI)] absorption, distribution, and excretion following oral exposure to 5 and 10 mg Cr(VI)/L in drinking water administered as a single bolus dose or for 3 d at a dosage of 1 L/d. Adult male volunteers were used. In the bolus dose studies, a fairly consistent pattern of urinary chromium excretion was observed, with an average half life of about 39 h. However, 4-d total urinary chromium excretion and peak concentrations in urine and blood varied considerably among the 5 volunteers. Studies of repeated exposure to small volumes ingested at a more gradual rate showed similar urinary chromium excretion patterns but generally lower chromium uptake/excretion. These data suggest that virtually all of the ingested Cr(VI) at 5 and 10 mg Cr(VI)/L was reduced to Cr(III) before entering the bloodstream. The interindividual differences in total chromium uptake and excretion are plausibly explained by ingestion of appreciable doses on an empty stomach, likely results in the formation of well-absorbed Cr(III) organic complexes. No clinical indications of toxicity in the volunteers and the patterns of blood uptake and urinary excretion of chromium are consistent with a predominant uptake of Cr(III) organic complexes that are excreted more slowly than inorganic forms of Cr(III). Therefore, it appears that the endogenous reducing agents within the upper gastrointestinal tract and the blood provide sufficient reducing potential to prevent any substantial systemic uptake of Cr(VI) following drinking-water exposures at 5-10 mg Cr(VI)/L. Based on these data, the chemical environment in the gastrointestinal tract and the blood is effective even under relative fasting condition in reducing Cr(VI) to one or more forms of Cr(III). 54 refs., 5 figs., 1 tab.

  14. Lability and Basicity of Bipyridine-Carboxylate-Phosphonate Ligand Accelerate Single-Site Water Oxidation by Ruthenium-Based Molecular Catalysts.

    Science.gov (United States)

    Shaffer, David W; Xie, Yan; Szalda, David J; Concepcion, Javier J

    2017-11-01

    A critical step in creating an artificial photosynthesis system for energy storage is designing catalysts that can thrive in an assembled device. Single-site catalysts have an advantage over bimolecular catalysts because they remain effective when immobilized. Hybrid water oxidation catalysts described here, combining the features of single-site bis-phosphonate catalysts and fast bimolecular bis-carboxylate catalysts, have reached turnover frequencies over 100 s -1 , faster than both related catalysts under identical conditions. The new [(bpHc)Ru(L) 2 ] (bpH 2 cH = 2,2'-bipyridine-6-phosphonic acid-6'-carboxylic acid, L = 4-picoline or isoquinoline) catalysts proceed through a single-site water nucleophilic attack pathway. The pendant phosphonate base mediates O-O bond formation via intramolecular atom-proton transfer with a calculated barrier of only 9.1 kcal/mol. Additionally, the labile carboxylate group allows water to bind early in the catalytic cycle, allowing intramolecular proton-coupled electron transfer to lower the potentials for oxidation steps and catalysis. That a single-site catalyst can be this fast lends credence to the possibility that the oxygen evolving complex adopts a similar mechanism.

  15. Lability and Basicity of Bipyridine-Carboxylate-Phosphonate Ligand Accelerate Single-Site Water Oxidation by Ruthenium-Based Molecular Catalysts

    International Nuclear Information System (INIS)

    Shaffer, David W.; Xie, Yan; Szalda, David J.; Concepcion, Javier J.

    2017-01-01

    Here, a critical step in creating an artificial photosynthesis system for energy storage is designing catalysts that can thrive in an assembled device. Single-site catalysts have an advantage over bimolecular catalysts because they remain effective when immobilized. Hybrid water oxidation catalysts described here, combining the features of single-site bis-phosphonate catalysts and fast bimolecular bis-carboxylate catalysts, have reached turnover frequencies over 100 s –1 , faster than both related catalysts under identical conditions. The new [(bpHc)Ru(L) 2 ] (bpH 2 cH = 2,2'-bipyridine-6-phosphonic acid-6'-carboxylic acid, L = 4-picoline or isoquinoline) catalysts proceed through a single-site water nucleophilic attack pathway. The pendant phosphonate base mediates O–O bond formation via intramolecular atom-proton transfer with a calculated barrier of only 9.1 kcal/mol. Additionally, the labile carboxylate group allows water to bind early in the catalytic cycle, allowing intramolecular proton-coupled electron transfer to lower the potentials for oxidation steps and catalysis. That a single-site catalyst can be this fast lends credence to the possibility that the oxygen evolving complex adopts a similar mechanism.

  16. Fatigue analysis of assembled marine floating platform for special purposes under complex water environments

    Science.gov (United States)

    Ma, Guang-ying; Yao, Yun-long

    2018-03-01

    In this paper, the fatigue lives of a new type of assembled marine floating platform for special purposes were studied. Firstly, by using ANSYS AQWA software, the hydrodynamic model of the platform was established. Secondly, the structural stresses under alternating change loads were calculated under complex water environments, such as wind, wave, current and ice. The minimum fatigue lives were obtained under different working conditions. The analysis results showed that the fatigue life of the platform structure can meet the requirements

  17. High Throughput Identification, Purification and Structural Characterization of Water Soluble Protein Complexes in Desulfovibrio vulgaris

    Energy Technology Data Exchange (ETDEWEB)

    Dong,, Ming; Han, Bong-Gyoon; Liu, Hui-Hai; Malik, J.; Geller, Jil; Yang, Li; Choi, M.; Chandonia, John-Marc; Arbelaez, Pablo; Sterling, H. J.; Typke, Dieter; Shatsky, Max; Brenner, Steve; Fisher, Susan; Williams, Evan; Szakal, Evelin; Allen, S.; Hall, S. C.; Hazen, Terry; Witkowska, H. E.; Jin, Jiming; Glaeser, Robert; Biggin, Mark

    2010-05-17

    Our scheme for the tagless purification of water soluble complexes. 10 g of protein from a crude bacterial extract is first fractionated by ammonium sulfate precipitation and then by a series of chromatographic steps: anion exchange (IEX), hydrophobic interaction (HIC), and finally size exclusion (Gel Filtration). Fractions from the last chromatography step are trypsin digested and peptides labeled with iTRAQ reagents to allow multiplexing and quantitation during mass spectrometric analysis. Elution profiles of identified proteins are then subjected to clustering analysis.

  18. Measurement of extravascular lung water using the single indicator method in patients: research and potential clinical value.

    Science.gov (United States)

    Brown, Lisa M; Liu, Kathleen D; Matthay, Michael A

    2009-10-01

    Extravascular lung water includes all of the fluid within the lung but outside of the vasculature. Lung water increases as a result of increased hydrostatic vascular pressure or from an increase in lung endothelial and epithelial permeability or both. Experimentally, extravascular lung water has been measured gravimetrically. Clinically, the chest radiograph is used to determine whether extravascular lung water is present but is an insensitive instrument for determining the quantity of lung water. Bedside measurement of extravascular lung water in patients is now possible using a single indicator thermodilution method. This review critically evaluates the experimental and clinical evidence supporting the potential value of measuring extravascular lung water in patients using the single indicator method.

  19. Water-stable fac-{TcO₃}⁺ complexes - a new field of technetium chemistry.

    Science.gov (United States)

    Braband, Henrik

    2011-01-01

    The development of technetium chemistry has been lagging behind that of its heavier congener rhenium, primarily because the inherent radioactivity of all Tc isotopes has limited the number of laboratories that can study the chemistry of this fascinating element. Although technetium is an artificial element, it is not rare. Significant amounts of the isotope (99)Tc are produced every day as a fission byproduct in nuclear power plants. Therefore, a fundamental understanding of the chemistry of (99)Tc is essential to avoid its release into the environment. In this article the chemistry of technetium at its highest oxidation state (+VII) is reviewed with a special focus on recent developments which make water-stable complexes of the general type [TcO(3)(tacn-R)](+) (tacn-R = 1,4,7-triazacyclononane or derivatives) accessible. Complexes containing the fac-{TcO(3)}(+) core display a unique reactivity. In analogy to [OsO(4)] and [RuO(4)], complexes containing the fac-{TcO(3)}(+) core undergo with alkenes metal-mediated, vicinal cis-dihydroxylation reactions (alkene-glycol interconversion) in water via a (3+2)-cycloaddition reaction. Therefore, water-stable fac-{(99m)TcO(3)}(+) complexes pave the way for a new labeling strategy for radiopharmaceutical applications, based on (3+2)-cycloaddition reactions. This new concept for the labeling of biomolecules with small [(99m)TcO(3)(tacn-R)](+)-type complexes by way of a (3+2)-cycloaddition with alkenes is discussed in detail. The herein reported developments in high-valent technetium chemistry create a new field of research with this artificial element. This demonstrates the potential of fundamental research to provide new impetus of innovation for the development of new methods for radiopharmaceutical applications.

  20. Promising results after single-stage reconstruction of the nipple and areola complex

    DEFF Research Database (Denmark)

    Børsen-Koch, Mikkel; Bille, Camilla; Thomsen, Jørn B

    2013-01-01

    a technique based on a local flap for reconstruction of the nipple in combination with immediate intradermal tattooing for reconstruction of the areola. Results: We reviewed the outcome of 22 cases of women who had simple single-stage reconstruction over a period of one year. We found no major and only two...... minor complications including one case of partial flap necrosis and one case of infection. Only three patients needed additional tattooing after a three-month period. The cosmetic outcome was satisfactory and none of the patients needed corrective procedures. The mean procedure time for unilateral...

  1. Half-sandwich iridium complexes for homogeneous water-oxidation catalysis.

    Science.gov (United States)

    Blakemore, James D; Schley, Nathan D; Balcells, David; Hull, Jonathan F; Olack, Gerard W; Incarvito, Christopher D; Eisenstein, Odile; Brudvig, Gary W; Crabtree, Robert H

    2010-11-17

    Iridium half-sandwich complexes of the types Cp*Ir(N-C)X, [Cp*Ir(N-N)X]X, and [CpIr(N-N)X]X are catalyst precursors for the homogeneous oxidation of water to dioxygen. Kinetic studies with cerium(IV) ammonium nitrate as primary oxidant show that oxygen evolution is rapid and continues over many hours. In addition, [Cp*Ir(H(2)O)(3)]SO(4) and [(Cp*Ir)(2)(μ-OH)(3)]OH can show even higher turnover frequencies (up to 20 min(-1) at pH 0.89). Aqueous electrochemical studies on the cationic complexes having chelate ligands show catalytic oxidation at pH > 7; conversely, at low pH, there are no oxidation waves up to 1.5 V vs NHE for the complexes. H(2)(18)O isotope incorporation studies demonstrate that water is the source of oxygen atoms during cerium(IV)-driven catalysis. DFT calculations and kinetic experiments, including kinetic-isotope-effect studies, suggest a mechanism for homogeneous iridium-catalyzed water oxidation and contribute to the determination of the rate-determining step. The kinetic experiments also help distinguish the active homogeneous catalyst from heterogeneous nanoparticulate iridium dioxide.

  2. Platinum Complex Assemblies as Luminescent Probes and Tags for Drugs and Toxins in Water.

    Science.gov (United States)

    Sinn, Stephan; Biedermann, Frank; De Cola, Luisa

    2017-02-03

    A reactive phosphorescent probe for aza-heterocyclic drugs and toxins was developed, affording a supramolecular emission-switch-on chemosensor in water. Complex formation of the heterocycles with a platinum(II) precursor proceeds readily at ambient conditions, allowing for facile analyte screening. Fifty-two structurally diverse compounds were tested, out of which 23 pyridines, imidazoles, and triazoles formed strongly emissive complex aggregates. Importantly, they all can be clearly distinguished from each other through a principal component analysis, but often also by simple visual inspection, for example, by their emission color differences (large shifts from blue to red). Also, kinetic reaction profiles and time-resolved emission features can provide valuable information for analyte distinction. The Pt II complexes can be applied as emissive labels for drugs and biomolecules, owing to their advantageous photophysical properties and chemical stability in biological media such as blood. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  3. Structures of two thermolysin-inhibitor complexes that differ by a single hydrogen bond.

    Science.gov (United States)

    Tronrud, D E; Holden, H M; Matthews, B W

    1987-01-30

    The mode of binding to thermolysin of the ester analog Cbz-GlyP-(O)-Leu-Leu has been determined by x-ray crystallography and shown to be virtually identical (maximum difference 0.2 angstrom) with the corresponding peptide analog Cbz-GlyP-(NH)-Leu-Leu. The two inhibitors provide a matched pair of enzyme-inhibitor complexes that differ by 4.1 kilocalories per mole in intrinsic binding energy but are essentially identical except for the presence or absence of a specific hydrogen bond.

  4. Hydrophobic Interaction Chromatography for Bottom-Up Proteomics Analysis of Single Proteins and Protein Complexes.

    Science.gov (United States)

    Rackiewicz, Michal; Große-Hovest, Ludger; Alpert, Andrew J; Zarei, Mostafa; Dengjel, Jörn

    2017-06-02

    Hydrophobic interaction chromatography (HIC) is a robust standard analytical method to purify proteins while preserving their biological activity. It is widely used to study post-translational modifications of proteins and drug-protein interactions. In the current manuscript we employed HIC to separate proteins, followed by bottom-up LC-MS/MS experiments. We used this approach to fractionate antibody species followed by comprehensive peptide mapping as well as to study protein complexes in human cells. HIC-reversed-phase chromatography (RPC)-mass spectrometry (MS) is a powerful alternative to fractionate proteins for bottom-up proteomics experiments making use of their distinct hydrophobic properties.

  5. Circular dichroism measured on single chlorosomal light-harvesting complexes of green photosynthetic bacteria

    KAUST Repository

    Furumaki, Shu

    2012-12-06

    We report results on circular dichroism (CD) measured on single immobilized chlorosomes of a triple mutant of green sulfur bacterium Chlorobaculum tepidum. The CD signal is measured by monitoring chlorosomal bacteriochlorphyll c fluorescence excited by alternate left and right circularly polarized laser light with a fixed wavelength of 733 nm. The excitation wavelength is close to a maximum of the negative CD signal of a bulk solution of the same chlorosomes. The average CD dissymmetry parameter obtained from an ensemble of individual chlorosomes was gs = -0.025, with an intrinsic standard deviation (due to variations between individual chlorosomes) of 0.006. The dissymmetry value is about 2.5 times larger than that obtained at the same wavelength in the bulk solution. The difference can be satisfactorily explained by taking into account the orientation factor in the single-chlorosome experiments. The observed distribution of the dissymmetry parameter reflects the well-ordered nature of the mutant chlorosomes. © 2012 American Chemical Society.

  6. Methods for the preparation of large quantities of complex single-stranded oligonucleotide libraries.

    Science.gov (United States)

    Murgha, Yusuf E; Rouillard, Jean-Marie; Gulari, Erdogan

    2014-01-01

    Custom-defined oligonucleotide collections have a broad range of applications in fields of synthetic biology, targeted sequencing, and cytogenetics. Also, they are used to encode information for technologies like RNA interference, protein engineering and DNA-encoded libraries. High-throughput parallel DNA synthesis technologies developed for the manufacture of DNA microarrays can produce libraries of large numbers of different oligonucleotides, but in very limited amounts. Here, we compare three approaches to prepare large quantities of single-stranded oligonucleotide libraries derived from microarray synthesized collections. The first approach, alkaline melting of double-stranded PCR amplified libraries with a biotinylated strand captured on streptavidin coated magnetic beads results in little or no non-biotinylated ssDNA. The second method wherein the phosphorylated strand of PCR amplified libraries is nucleolyticaly hydrolyzed is recommended when small amounts of libraries are needed. The third method combining in vitro transcription of PCR amplified libraries to reverse transcription of the RNA product into single-stranded cDNA is our recommended method to produce large amounts of oligonucleotide libraries. Finally, we propose a method to remove any primer binding sequences introduced during library amplification.

  7. Validation of single-plane fluoroscopy and 2D/3D shape-matching for quantifying shoulder complex kinematics.

    Science.gov (United States)

    Lawrence, Rebekah L; Ellingson, Arin M; Ludewig, Paula M

    2018-02-01

    Fluoroscopy and 2D/3D shape-matching has emerged as the standard for non-invasively quantifying kinematics. However, its accuracy has not been well established for the shoulder complex when using single-plane fluoroscopy. The purpose of this study was to determine the accuracy of single-plane fluoroscopy and 2D/3D shape-matching for quantifying full shoulder complex kinematics. Tantalum markers were implanted into the clavicle, humerus, and scapula of four cadaveric shoulders. Biplane radiographs were obtained with the shoulder in five humerothoracic elevation positions (arm at the side, 30°, 60°, 90°, maximum). Images from both systems were used to perform marker tracking, while only those images acquired with the primary fluoroscopy system were used to perform 2D/3D shape-matching. Kinematics errors due to shape-matching were calculated as the difference between marker tracking and 2D/3D shape-matching and expressed as root mean square (RMS) error, bias, and precision. Overall RMS errors for the glenohumeral joint ranged from 0.7 to 3.3° and 1.2 to 4.2 mm, while errors for the acromioclavicular joint ranged from 1.7 to 3.4°. Errors associated with shape-matching individual bones ranged from 1.2 to 3.2° for the humerus, 0.5 to 1.6° for the scapula, and 0.4 to 3.7° for the clavicle. The results of the study demonstrate that single-plane fluoroscopy and 2D/3D shape-matching can accurately quantify full shoulder complex kinematics in static positions. Copyright © 2017 IPEM. Published by Elsevier Ltd. All rights reserved.

  8. Multivariate multiscale complex network analysis of vertical upward oil-water two-phase flow in a small diameter pipe.

    Science.gov (United States)

    Gao, Zhong-Ke; Yang, Yu-Xuan; Zhai, Lu-Sheng; Dang, Wei-Dong; Yu, Jia-Liang; Jin, Ning-De

    2016-02-02

    High water cut and low velocity vertical upward oil-water two-phase flow is a typical complex system with the features of multiscale, unstable and non-homogenous. We first measure local flow information by using distributed conductance sensor and then develop a multivariate multiscale complex network (MMCN) to reveal the dispersed oil-in-water local flow behavior. Specifically, we infer complex networks at different scales from multi-channel measurements for three typical vertical oil-in-water flow patterns. Then we characterize the generated multiscale complex networks in terms of network clustering measure. The results suggest that the clustering coefficient entropy from the MMCN not only allows indicating the oil-in-water flow pattern transition but also enables to probe the dynamical flow behavior governing the transitions of vertical oil-water two-phase flow.

  9. Brightly phosphorescent, environmentally responsive hydrogels containing a water-soluble three-coordinate gold(I) complex.

    Science.gov (United States)

    Marpu, Sreekar; Hu, Zhibing; Omary, Mohammad A

    2010-10-05

    Stimuli-responsive phosphorescent hydrogel microspheres have been synthesized by incorporating a water-soluble phosphorescent Au(I) complex, Na(8)[Au(TPPTS)(3)], TPPTS = tris(3,3',3''-trisulfonatophenyl)phosphine, into the polymer network of poly(N-isopropylacrylamide) (PNIPAM). Remarkable sensitization of the Au-centered emission takes place in the resulting phosphorescent hydrogels (by up to 2 orders of magnitude!) compared to that of the gold complex alone in pure water. Results of pH- and temperature-dependent luminescence titrations show that the sensitization is further magnified at physiological conditions, which is desirable for biomedical applications that will include bioimaging and drug delivery. The physical properties of PNIPAM microgels are not negatively impacted by the presence of the gold luminophore, as the colloidal crystallinity and phase transition properties remain intact. Phosphorescent microspheres have been further cross-linked by covalently bonding to neighboring particles, leading to brightly phosphorescent/high-water-content crystalline hydrogel networks with more stable crystallinity vs microgel soft crystals. These gel networks exhibit the same green phosphorescence seen in the hydrogel microspheres and pure Na(8)[Au(TPPTS)(3)] aqueous solutions with a broad unstructured profile and peak maximum at ∼525 nm. Dehydration leads to further emission sensitization and gradual blue shifts that can be fine-tuned to ultimately reach a turquoise emission at ∼490 nm in the freeze-dried form of the gel, corresponding to the emission of single crystals of Na(8)[Au(TPPTS)(3)], in agreement with the photoinduced Jahn-Teller distorted excited state model we reported earlier. Remarkable sensitivity to temperature and pH takes place in the emission enhancement with particularly favorable results at physiological conditions. The work herein represents a unique example of a stimulus-responsive phosphorescent hydrogel from a transition metal-based as

  10. Horizontal single-trip gravel pack and selective simulation system for deep water extended reach wells

    Energy Technology Data Exchange (ETDEWEB)

    Pineda, Francisco [BJ Services Company, Houston, TX (United States); Vilela, Alvaro; Montanha, Roberto; Acosta, Marco; Farias, Rodrigo [BJ Services do Brasil Ltda., Rio de Janeiro, RJ (Brazil)

    2004-07-01

    Most of the reservoirs located in the deep water and ultra-deep water offshore South America are described as unconsolidated sandstone that require sand control on both producers and water injection wells. Horizontal Open Hole Gravel Pack completions are the preferred method of development. If completing heavy oil reservoirs, there is a necessity of longer horizontal open hole sections. Low fracture gradients may limit the length of gravel pack in the open hole section because of the pressure increase during the Beta wave proppant deposition phase. This system allows the gravel pack assembly to be installed and the gravel pack to be pumped during the alpha and beta wave deposition phases without the limitation of high pressures that could fracture the well. The benefits of the Horizontal Single-Trip Gravel Pack and Selective Stimulation System (HSTSSS) using the differential valve include the ability to complete longer horizontal intervals, valuable rig-time savings and, efficient mechanical diversion of the stimulation fluid. This paper outlines the application of the HSTSSS system using a differential valve to complete a horizontal well in offshore deep waters. The need for a differential valve is primarily in horizontal gravel packing operations when normal circulating rates and pressures around the open hole would exceed formation break down pressure. The valve is intended to be easily spaced out and run in the wash pipe. At a predetermined differential pressure the valve opens and the return flow path distance around the bottom of the tailpipe is shortened, thus reducing back pressure preventing filter cake damage without slowing the pump rate. In addition the said valve has to close to allow the selective stimulation to take place. Economic considerations along with completion efficiencies are especially important on deep water, subsea completions. The utilization of differential valves allows completion of extended-reach open hole wells and/or low fracture

  11. Computational efficient unsupervised coastline detection from single-polarization 1-look SAR images of complex coastal environments

    Science.gov (United States)

    Garzelli, Andrea; Zoppetti, Claudia; Pinelli, Gianpaolo

    2017-10-01

    Coastline detection in synthetic aperture radar (SAR) images is crucial in many application fields, from coastal erosion monitoring to navigation, from damage assessment to security planning for port facilities. The backscattering difference between land and sea is not always documented in SAR imagery, due to the severe speckle noise, especially in 1-look data with high spatial resolution, high sea state, or complex coastal environments. This paper presents an unsupervised, computationally efficient solution to extract the coastline acquired by only one single-polarization 1-look SAR image. Extensive tests on Spotlight COSMO-SkyMed images of complex coastal environments and objective assessment demonstrate the validity of the proposed procedure which is compared to state-of-the-art methods through visual results and with an objective evaluation of the distance between the detected and the true coastline provided by regional authorities.

  12. A modeling study of water flow in the vadose zone beneath the Radioactive Waste Management Complex

    International Nuclear Information System (INIS)

    Baca, R.G.; Magnuson, S.O.; Nguyen, H.D.; Martian, P.

    1992-01-01

    A modeling study was conducted for the purpose of gaining insight into the nature of water flow in the vadose zone beneath the Radioactive Waste Management Complex (RWMC). The modeling study focused on three specific hydrologic aspects: (1) relationship between meteorologic conditions and net infiltration, (2) water movement associated with past flooding events, and (3) estimation of water travel-times through the vadose zone. This information is necessary for understanding how contaminants may be transported through the vadose zone. Evaluations of net infiltration at the RWMC were performed by modeling the processes of precipitation, evaporation, infiltration and soil-moisture redistribution. Water flow simulations were performed for two distinct time periods, namely 1955--1964 and 1984--1990. The patterns of infiltration were calculated for both the undisturbed (or natural sediments) and the pit/trench cover materials. Detailed simulations of the 1969 flooding of Pit 10 were performed to estimate the rate and extent of water movement through the vadose zone. Water travel-times through the vadose zone were estimated using a Monte Carlo simulation approach. The simulations accounted for variability of soil and rock hydraulic properties as well as variations in the infiltration rate

  13. Stability and Hopf Bifurcation of Fractional-Order Complex-Valued Single Neuron Model with Time Delay

    Science.gov (United States)

    Wang, Zhen; Wang, Xiaohong; Li, Yuxia; Huang, Xia

    2017-12-01

    In this paper, the problems of stability and Hopf bifurcation in a class of fractional-order complex-valued single neuron model with time delay are addressed. With the help of the stability theory of fractional-order differential equations and Laplace transforms, several new sufficient conditions, which ensure the stability of the system are derived. Taking the time delay as the bifurcation parameter, Hopf bifurcation is investigated and the critical value of the time delay for the occurrence of Hopf bifurcation is determined. Finally, two representative numerical examples are given to show the effectiveness of the theoretical results.

  14. Electrosynthesis of highly transparent cobalt oxide water oxidation catalyst films from cobalt aminopolycarboxylate complexes.

    Science.gov (United States)

    Bonke, Shannon A; Wiechen, Mathias; Hocking, Rosalie K; Fang, Xi-Ya; Lupton, David W; MacFarlane, Douglas R; Spiccia, Leone

    2015-04-24

    Efficient catalysis of water oxidation represents one of the major challenges en route to efficient sunlight-driven water splitting. Cobalt oxides (CoOx ) have been widely investigated as water oxidation catalysts, although the incorporation of these materials into photoelectrochemical devices has been hindered by a lack of transparency. Herein, the electrosynthesis of transparent CoOx catalyst films is described by utilizing cobalt(II) aminopolycarboxylate complexes as precursors to the oxide. These complexes allow control over the deposition rate and morphology to enable the production of thin, catalytic CoOx films on a conductive substrate, which can be exploited in integrated photoelectrochemical devices. Notably, under a bias of 1.0 V (vs. Ag/AgCl), the film deposited from [Co(NTA)(OH2 )2 ](-) (NTA=nitrilotriacetate) decreased the transmission by only 10 % at λ=500 nm, but still generated >80 % of the water oxidation current produced by a [Co(OH2 )6 ](2+) -derived oxide film whose transmission was only 40 % at λ=500 nm. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  15. Snow cover dynamics and water balance in complex high alpine terrain

    Science.gov (United States)

    Warscher, Michael; Kraller, Gabriele; Kunstmann, Harald; Strasser, Ulrich; Franz, Helmut

    2010-05-01

    The water balance in high alpine regions in its full complexity is so far insufficiently understood. High altitudinal gradients, a strong variability of meteorological variables in time and space, complex hydrogeological situations, unquantified lateral snow transport processes and heterogenous snow cover dynamics result in high uncertainties in the quantification of the water balance. To achieve interpretable modeling results we have complemented the deterministic hydrological model WaSiM-ETH with the high-alpine specific snow model AMUNDSEN. The integration of the new snow module was done to improve the modeling of water fluxes influenced by the dynamics of the snow cover, which greatly affect the water cycle in high alpine regions. To enhance the reproduction of snow deposition and ablation processes, the new approach calculates the energy balance of the snow cover considering the terrain-dependent radiation fluxes, the interaction between tree canopy and snow cover as well as lateral snow transport processes. The test site for our study is the Berchtesgaden National Park which is characterized by an extreme topography with mountain ranges covering an altitude from 607 to 2713 m.a.s.l. About one quarter of the investigated catchment area, which comprises 433 km² in total, is terrain steeper than 35°. Due to water soluble limestone being predominant in the region, a high number of subsurface water pathways (karst) exist. The results of several tracer experiments and extensive data of spring observations provide additional information to meet the challenge of modeling the unknown subsurface pathways and the complex groundwater system of the region. The validation of the new snow module is based on a dense network of meteorological stations which have been adapted to measure physical properties of the snow cover like snow water equivalent and liquid water content. We will present first results which show that the integration of the new snow module generates a

  16. Extraction of uranium from sea water by means of fibrous complex adsorbents

    International Nuclear Information System (INIS)

    Miyamatsu, Tokuhisa; Oguchi, Noboru; Kanchiku, Yoshihiko; Aoyagi, Takanobu

    1982-01-01

    Fibrous complex adsorbents for uranium extraction from sea water were prepared by introducing titanic acid or basic zinc carbonate as effective constituents into fibrous ion exchangers. A fibrous chelate type adsorbent was also tested. Among the adsorbents examined, the following ones demonstrated excellent properties for the recovery of uranium from sea water. a) A fibrous, weakly acidic cation exchanger was treated with titanyl sulfate in aqueous sulfuric acid solution, which was followed by neutralization to afford a fibrous adsorbent containing titanic acid (QC-1f(Ti)). The adsorption capacity for uranium in sea water was estimated by extrapolation to be 50μg-U/g-Ad or 1170 μg-U/g-Ti. b) A fibrous, strongly acidic cation exchanger was treated in a similar way to afford another type of fibrous adsorbent with titanic acid incorporated (QCS-Ti). The adsorption capacity was estimated by extrapolation to be 20-30 μg-U/g-Ad. (author)

  17. Microwave-assisted headspace single-drop microextration of chlorobenzenes from water samples

    Energy Technology Data Exchange (ETDEWEB)

    Vidal, Lorena [Departamento de Quimica Analitica, Nutricion y Bromatologia, Universidad de Alicante, P.O. Box 99, E-03080 Alicante (Spain); Domini, Claudia E. [Departamento de Quimica Analitica, Nutricion y Bromatologia, Universidad de Alicante, P.O. Box 99, E-03080 Alicante (Spain); Grane, Nuria [Departamento de Quimica Analitica, Nutricion y Bromatologia, Universidad de Alicante, P.O. Box 99, E-03080 Alicante (Spain); Psillakis, Elefteria [Department of Environmental Engineering, Technical University of Crete, Polytechneioupolis, GR-73100 Chania, Crete (Greece); Canals, Antonio [Departamento de Quimica Analitica, Nutricion y Bromatologia, Universidad de Alicante, P.O. Box 99, E-03080 Alicante (Spain)]. E-mail: a.canals@ua.es

    2007-05-29

    A one-step and in-situ sample preparation method used for quantifying chlorobenzene compounds in water samples has been developed, coupling microwave and headspace single-drop microextraction (MW-HS-SDME). The chlorobenzenes in water samples were extracted directly onto an ionic liquid single-drop in headspace mode under the aid of microwave radiation. For optimization, a Plackett-Burman screening design was initially used, followed by a mixed-level factorial design. The factors considered were: drop volume, aqueous sample volume, stirring speed, ionic strength, extraction time, ionic liquid type, microwave power and length of the Y-shaped glass-tube. The optimum experimental conditions found from this statistical evaluation were: a 5 {mu}L microdrop of 1-hexyl-3-methylimidazolium hexafluorophosphate exposed for 20 min to the headspace of a 30 mL aqueous sample, irradiated by microwaves at 200 W and placed in a 50 mL spherical flask connected to a 25 cm Y-shaped glass-tube. Under the optimised experimental conditions, the response of a high performance liquid chromatographic system was found to be linear over the range studied and with correlation coefficients ranging between 0.9995 and 0.9999. The method showed a good level of repeatability, with relative standard deviations varying between 2.3 and 8.3% (n = 5). Detection limits were found in the low {mu}g L{sup -1} range varying between 0.016 and 0.039 {mu}g L{sup -1}. Overall, the performance of the proposed method demonstrated the favourable effect of microwave sample irradiation upon HS-SDME. Finally, recovery studies from different types of environmental water samples revealed that matrix had little effect upon extraction.

  18. Microwave-assisted headspace single-drop microextration of chlorobenzenes from water samples

    International Nuclear Information System (INIS)

    Vidal, Lorena; Domini, Claudia E.; Grane, Nuria; Psillakis, Elefteria; Canals, Antonio

    2007-01-01

    A one-step and in-situ sample preparation method used for quantifying chlorobenzene compounds in water samples has been developed, coupling microwave and headspace single-drop microextraction (MW-HS-SDME). The chlorobenzenes in water samples were extracted directly onto an ionic liquid single-drop in headspace mode under the aid of microwave radiation. For optimization, a Plackett-Burman screening design was initially used, followed by a mixed-level factorial design. The factors considered were: drop volume, aqueous sample volume, stirring speed, ionic strength, extraction time, ionic liquid type, microwave power and length of the Y-shaped glass-tube. The optimum experimental conditions found from this statistical evaluation were: a 5 μL microdrop of 1-hexyl-3-methylimidazolium hexafluorophosphate exposed for 20 min to the headspace of a 30 mL aqueous sample, irradiated by microwaves at 200 W and placed in a 50 mL spherical flask connected to a 25 cm Y-shaped glass-tube. Under the optimised experimental conditions, the response of a high performance liquid chromatographic system was found to be linear over the range studied and with correlation coefficients ranging between 0.9995 and 0.9999. The method showed a good level of repeatability, with relative standard deviations varying between 2.3 and 8.3% (n = 5). Detection limits were found in the low μg L -1 range varying between 0.016 and 0.039 μg L -1 . Overall, the performance of the proposed method demonstrated the favourable effect of microwave sample irradiation upon HS-SDME. Finally, recovery studies from different types of environmental water samples revealed that matrix had little effect upon extraction

  19. Effects of rolling on characteristics of single-phase water flow in narrow rectangular ducts

    International Nuclear Information System (INIS)

    Xing Dianchuan; Yan Changqi; Sun Licheng; Xu Chao

    2012-01-01

    Highlights: ► Mass flow rate and friction pressure drop with different pressure head are compared. ► The effect of pressure head on flow fluctuation is considered theoretically. ► Time-mean and real-time friction pressure drop in different rolling motion are studied. ► Rolling motion influences the fluctuation of friction pressure drop in two aspects. ► New correlation for frictional coefficient in rolling motion is achieved. - Abstract: Experimental and theoretical studies of rolling effects on characteristics of single-phase water flow in narrow rectangular ducts are performed under ambient temperature and pressure. Two types of pressure head are supplied by elevate water tank and pump respectively. The results show that the frictional pressure drop under rolling condition fluctuates periodically, with its amplitude decaying as mean Reynolds number increase and the rolling amplitude decrease, while the amplitude is nearly invariable with rolling period. Rolling motion influences the fluctuation amplitude of frictional pressure drop in two aspects, on the one hand, rolling reduced periodical pulsing flow leads to the fluctuation of the frictional pressure drop, on the other hand, additional force acting on fluid near the wall due to the rolling motion makes local frictional resistance oscillate periodically. The mass flow rate oscillates periodically in rolling motion with the pressure head supplied by water tank, while its fluctuation is so weak that could be neglected for the case of the pressure head supplied by pump. An empirical correlation for the frictional coefficient under rolling condition is achieved, and the experimental data is well correlated. A mathematical model is also developed to study the effect of pressure head on mass flow rate fluctuation in rolling motion. The fluctuation amplitude of the mass flow rate decreases rapidly with a higher pressure head. Comparing with the vertical condition, rolling motion nearly has no effects on

  20. Assessment of nitrification potential in ground water using short term, single-well injection experiments.

    Science.gov (United States)

    Smith, R L; Baumgartner, L K; Miller, D N; Repert, D A; Böhlke, J K

    2006-01-01

    Nitrification was measured within a sand and gravel aquifer on Cape Cod, MA, using a series of single-well injection tests. The aquifer contained a wastewater-derived contaminant plume, the core of which was anoxic and contained ammonium. The study was conducted near the downgradient end of the ammonium zone, which was characterized by inversely trending vertical gradients of oxygen (270 to 0 microM) and ammonium (19 to 625 microM) and appeared to be a potentially active zone for nitrification. The tests were conducted by injecting a tracer solution (ambient ground water + added constituents) into selected locations within the gradients using multilevel samplers. After injection, the tracers moved by natural ground water flow and were sampled with time from the injection port. Rates of nitrification were determined from changes in nitrate and nitrite concentration relative to bromide. Initial tests were conducted with (15)N-enriched ammonium; subsequent tests examined the effect of adding ammonium, nitrite, or oxygen above background concentrations and of adding difluoromethane, a nitrification inhibitor. In situ net nitrate production exceeded net nitrite production by 3- to 6- fold and production rates of both decreased in the presence of difluoromethane. Nitrification rates were 0.02-0.28 mumol (L aquifer)(-1) h(-1) with in situ oxygen concentrations and up to 0.81 mumol (L aquifer)(-1) h(-1) with non-limiting substrate concentrations. Geochemical considerations indicate that the rates derived from single-well injection tests yielded overestimates of in situ rates, possibly because the injections promoted small-scale mixing within a transport-limited reaction zone. Nonetheless, these tests were useful for characterizing ground water nitrification in situ and for comparing potential rates of activity when the tracer cloud included non-limiting ammonium and oxygen concentrations.

  1. Assessment of nitrification potential in ground water using short term, single-well injection experiments

    Science.gov (United States)

    Smith, R.L.; Baumgartner, L.K.; Miller, D.N.; Repert, D.A.; Böhlke, J.K.

    2006-01-01

    Nitrification was measured within a sand and gravel aquifer on Cape Cod, MA, using a series of single-well injection tests. The aquifer contained a wastewater-derived contaminant plume, the core of which was anoxic and contained ammonium. The study was conducted near the downgradient end of the ammonium zone, which was characterized by inversely trending vertical gradients of oxygen (270 to 0 μM) and ammonium (19 to 625 μM) and appeared to be a potentially active zone for nitrification. The tests were conducted by injecting a tracer solution (ambient ground water + added constituents) into selected locations within the gradients using multilevel samplers. After injection, the tracers moved by natural ground water flow and were sampled with time from the injection port. Rates of nitrification were determined from changes in nitrate and nitrite concentration relative to bromide. Initial tests were conducted with 15N-enriched ammonium; subsequent tests examined the effect of adding ammonium, nitrite, or oxygen above background concentrations and of adding difluoromethane, a nitrification inhibitor. In situ net nitrate production exceeded net nitrite production by 3- to 6- fold and production rates of both decreased in the presence of difluoromethane. Nitrification rates were 0.02–0.28 μmol (L aquifer)−1 h−1 with in situ oxygen concentrations and up to 0.81 μmol (L aquifer)−1 h−1 with non-limiting substrate concentrations. Geochemical considerations indicate that the rates derived from single-well injection tests yielded overestimates of in situ rates, possibly because the injections promoted small-scale mixing within a transport-limited reaction zone. Nonetheless, these tests were useful for characterizing ground water nitrification in situ and for comparing potential rates of activity when the tracer cloud included non-limiting ammonium and oxygen concentrations.

  2. Wave propagation speeds and source term influences in single and integral porosity shallow water equations

    Directory of Open Access Journals (Sweden)

    Ilhan Özgen

    2017-10-01

    Full Text Available In urban flood modeling, so-called porosity shallow water equations (PSWEs, which conceptually account for unresolved structures, e.g., buildings, are a promising approach to addressing high CPU times associated with state-of-the-art explicit numerical methods. The PSWE can be formulated with a single porosity term, referred to as the single porosity shallow water model (SP model, which accounts for both the reduced storage in the cell and the reduced conveyance, or with two porosity terms: one accounting for the reduced storage in the cell and another accounting for the reduced conveyance. The latter form is referred to as an integral or anisotropic porosity shallow water model (AP model. The aim of this study was to analyze the differences in wave propagation speeds of the SP model and the AP model and the implications of numerical model results. First, augmented Roe-type solutions were used to assess the influence of the source terms appearing in both models. It is shown that different source terms have different influences on the stability of the models. Second, four computational test cases were presented and the numerical models were compared. It is observed in the eigenvalue-based analysis as well as in the computational test cases that the models converge if the conveyance porosity in the AP model is close to the storage porosity. If the porosity values differ significantly, the AP model yields different wave propagation speeds and numerical fluxes from those of the BP model. In this study, the ratio between the conveyance and storage porosities was determined to be the most significant parameter.

  3. A Complex Overview of Modeling and Control of the Rotary Single Inverted Pendulum System

    Directory of Open Access Journals (Sweden)

    Slavka Jadlovska

    2013-01-01

    Full Text Available The purpose of this paper is to present an in-depth survey of the rotary single inverted pendulum system from a control engineer's point of view. The scope of the survey includes modeling and open-loop analysis of the system as well as design and verification of balancing and swing up controllers which ensure successful stabilization of the pendulum in the unstable upright equilibrium. All relevant tasks and simulation experiments are conducted using the appropriate function blocks, GUI applications and demonstration schemes from a Simulink block library developed by the authors of the paper. The library is called Inverted Pendula Modeling and Control (IPMaC and offers comprehensive program support for modeling, simulation and control of classical (linear and rotary inverted pendulum systems.

  4. Plant water uptake at the single plant scale: experiment vs. model

    Science.gov (United States)

    Deery, D. M.; Passioura, J. B.; Condon, J.; Katupitiya, A.

    2008-12-01

    This study tested the hypotheses that the soil is the main resistance to the extraction of water by the plant roots, owing to a combination of low root length density (unit length of root per unit volume of soil), low soil water diffusivity at low soil water content. To test this hypothesis wheat plants were grown in undisturbed and repacked clay-loam and repacked sand. The plants were kept in a controlled environment where they were challenged with a range of evaporative demands, first rising and then falling, and the transpiration rate, E, and the null measurement of the xylem water potential, B, were measured non-destructively and continuously. The experimental measurements were compared to the output of a mathematical model that solves the radial diffusion equation for the flow of water to a single plant root, assumed to represent all roots. For the repacked clay-loam and the repacked sand, the model could match the data during the rising phase of E, if it was assumed that only 10% of the roots were taking up water and that the soil water diffusivity was constant and low. However it could not match the data during the falling phase of E, unless it was assumed that there had been a significant rise in the hydraulic resistance of the plant, or perhaps more likely, that an additional, yet constant, interfacial resistance had developed when E was high and B was rapidly increasing. That the slope of B(E) during the falling phase of E, for the repacked clay-loam and the repacked sand, was essentially constant suggests that the radial flow of water through the soil generated only minor gradients in soil suction and therefore that neither low soil water diffusivity nor low root length density was inhibiting the extraction of water from the soil by the plant roots. For the undisturbed clay-loam soil, the radial-flow model did not agree with the experimental data even when various combinations of soil water diffusivity and root length density were tried. This

  5. Single Pathogen Challenge with Agents of the Bovine Respiratory Disease Complex.

    Directory of Open Access Journals (Sweden)

    Laurel J Gershwin

    Full Text Available Bovine respiratory disease complex (BRDC is an important cause of mortality and morbidity in cattle; costing the dairy and beef industries millions of dollars annually, despite the use of vaccines and antibiotics. BRDC is caused by one or more of several viruses (bovine respiratory syncytial virus, bovine herpes type 1 also known as infectious bovine rhinotracheitis, and bovine viral diarrhea virus, which predispose animals to infection with one or more bacteria. These include: Pasteurella multocida, Mannheimia haemolytica, Mycoplasma bovis, and Histophilus somni. Some cattle appear to be more resistant to BRDC than others. We hypothesize that appropriate immune responses to these pathogens are subject to genetic control. To determine which genes are involved in the immune response to each of these pathogens it was first necessary to experimentally induce infection separately with each pathogen to document clinical and pathological responses in animals from which tissues were harvested for subsequent RNA sequencing. Herein these infections and animal responses are described.

  6. Single Amino Acid Mutation Controls Hole Transfer Dynamics in DNA-Methyltransferase HhaI Complexes.

    Science.gov (United States)

    Corbella, Marina; Voityuk, Alexander A; Curutchet, Carles

    2015-09-17

    Different mutagenic effects are generated by DNA oxidation that implies the formation of radical cation states (so-called holes) on purine nucleobases. The interaction of DNA with proteins may protect DNA from oxidative damage owing to hole transfer (HT) from the stack to aromatic amino acids. However, how protein binding affects HT dynamics in DNA is still poorly understood. Here, we report a computational study of HT in DNA complexes with methyltransferase HhaI with the aim of elucidating the molecular factors that explain why long-range DNA HT is inhibited when the glutamine residue inserted in the double helix is mutated into a tryptophan. We combine molecular dynamics, quantum chemistry, and kinetic Monte Carlo simulations and find that protein binding stabilizes the energies of the guanine radical cation states and significantly impacts the corresponding electronic couplings, thus determining the observed behavior, whereas the formation of a tryptophan radical leads to less efficient HT.

  7. Hydrogeological study of single water conducting fracture using a crosshole hydraulic test apparatus

    International Nuclear Information System (INIS)

    Yamamoto, Hajime; Shimo, Michito; Yamamoto, Takuya

    1998-03-01

    The Crosshole Injection Test Apparatus has been constructed to evaluate the hydraulic properties and conditions, such as hydraulic conductivity and its anisotropy, storage coefficient, pore pressure etc. within a rock near a drift. The construction started in FY93 and completed on August FY96 as a set of equipments for the use of crosshole hydraulic test, which is composed of one injection borehole instrument, one observation borehole instrument and a set of on-ground instrument. In FY96, in-situ feasibility test was conducted at a 550 m level drift in Kamaishi In Situ Test Site which has been operated by PNC, and the performance of the equipment and its applicability to various types of injection method were confirmed. In this year, a hydrogeological investigation on the single water conducting fracture was conducted at a 250 m level drift in Kamaishi In Situ Test Site, using two boreholes, KCH-3 and KCH-4, both of which are 30 m depth and inclined by 45 degrees from the surface. Pressure responses at the KCH-3 borehole during the drilling of KCH-4 borehole, the results of Borehole TV logging and core observation indicated that a major conductive single-fracture was successfully isolated by the packers. As a result of a series of the single-hole and the crosshole tests (sinusoidal and constant flowrate test), the hydraulic parameters of the single-fracture (such as hydraulic conductivity and storage coefficient) were determined. This report shows all the test result, analysed data, and also describes the hydro-geological structure near the drift. (author)

  8. Susceptibility of contemporary single-bottle self-etch dentine adhesives to intrinsic water permeation.

    Science.gov (United States)

    Pucci, Cesar R; Gu, Li-Sha; Zeng, Chang; Gou, Ya-Ping; Tay, Franklin R; Niu, Li-Na

    2017-11-01

    To evaluate the effect of intrinsic water permeation on the microtensile bond strengths of different adhesive systems to dentine and the quality of resin-dentine interfaces. Ninety-six non-carious human third molars were divided into 4 groups: Clearfil S 3 Bond Plus (CSBP; Kuraray); Clearfil S 3 Bond (C3S; Kuraray); iBond Self-Etch (IB; Heraeus-Kulzer) and Prime&Bond NT (PB, control etch-and-rinse adhesive, Dentply-Sirona). For each adhesive, specimens from one subgroup (N=10) were bonded using zero pulpal pressure, while specimens from the other subgroup (N=10) were bonded using 15cm water pressure (PP). Each bonded tooth was sectioned into 1×1mm sticks and stressed to failure. Data were analysed using two-way ANOVA and Holm-Sidak pairwise comparisons to examine the effects of "adhesive", "pulpal pressure" and their interaction on bond strength (α=0.05). Representative fractured sticks were examined by SEM. The remaining tooth slabs in each subgroup were used for TEM and CLSM. Microtensile bond strengths (mean±SD; in MPa) were: 33.4±6.9 (CSBP), 33.2±4.7 (CSBP-PP), 35.0±8.6 (C3S), 25.5±7.3 (C3S-PP), 18.4±4.0 (IB), 16.5±6.9 (IB-PP), 28.2±5.5 (PB), 20.5±7.2 (PB-PP). "Adhesive-type" (P0.05). Water droplets were identified along the resin-dentine interface for IB, IB-PP and C3S-PP. IB exhibits water sensitivity when bonding is performed with/without pulpal pressure. C3S exhibits water sensitivity when bonding is performed with pulpal pressure. CSBP does not exhibit water sensitivity when bonding is performed with/without pulpal pressure. Intrinsic water permeation during bonding procedures significantly affects bond strength results and the resin-dentine interface of contemporary single-bottle self-etch dentine adhesive systems. Copyright © 2017. Published by Elsevier Ltd.

  9. Characterization of aquifer heterogeneity in a complex fluvial hydrogeologic system to evaluate migration in ground water

    International Nuclear Information System (INIS)

    Baker, F.G.; Pavlik, H.F.

    1990-01-01

    The hydrogeology and extent of ground water contamination were characterized at a site in northern California. Wood preserving compounds, primarily pentachlorophenol (PCP) and creosote, have been detected in the soil and ground water. A plume of dissolved PCP up to 1.5 miles long has been identified south of the plant. The aquifer consists of a complex multizonal system of permeable gravels and sands composed of units from four geologic formations deposited by the ancestral Feather River. Fluvial channel gravels form the principal aquifer zones and contain overbank clay and silt deposits which locally form clay lenses or more continuous aquitards. The geometric mean horizontal hydraulic conductivities for channel gravels range between 120 to 530 feet/day. Mean vertical aquitard hydraulic conductivity is 0.07 feet/day. Ground water flow is generally southward with a velocity ranging from 470 to 1000 feet/year. The spatial distribution of dissolved PCP in the aquifer documents the interactions between major permeable zones. Hydrostratigraphic evidence pointing to the separation of aquifer zones is supported by the major ion chemistry of ground water. The sodium and calcium-magnesium bicarbonate-rich water present in the upper aquifer zones is significantly different in chemical composition from the predominantly sodium chloride-rich water present in the deeper permeable zone. This indicates that hydrodynamic separation exists between the upper and lower zones of the aquifer, limiting the vertical movement of the PCP plume. A numerical ground water model, based on this conceptual hydrogeologic model, was developed to evaluate groundwater transport pathways and for use in the design of a ground water extraction and treatment system. (9 refs., 7 figs., tab.)

  10. On the freezing behavior and diffusion of water in proximity to single-supported zwitterionic and anionic bilayer lipid membranes

    DEFF Research Database (Denmark)

    Miskowiec, A.; Buck, Z. N.; Brown, M. C.

    2014-01-01

    We compare the freezing/melting behavior of water hydrating single-supported bilayers of a zwitterionic lipid DMPC with that of an anionic lipid DMPG. For both membranes, the temperature dependence of the elastically scattered neutron intensity indicates distinct water types undergoing...

  11. Similarities of artificial photosystems by ruthenium oxo complexes and native water splitting systems

    Science.gov (United States)

    Tanaka, Koji; Isobe, Hiroshi; Yamanaka, Shusuke; Yamaguchi, Kizashi

    2012-01-01

    The nature of chemical bonds of ruthenium(Ru)–quinine(Q) complexes, mononuclear [Ru(trpy)(3,5-t-Bu2Q)(OH2)](ClO4)2 (trpy = 2,2′:6′,2′′-terpyridine, 3,5-di-tert-butyl-1,2-benzoquinone) (1), and binuclear [Ru2(btpyan)(3,6-di-Bu2Q)2(OH2)]2+ (btpyan = 1,8-bis(2,2′:6′,2′′-terpyrid-4′-yl)anthracene, 3,6-t-Bu2Q = 3,6-di-tert-butyl-1,2-benzoquinone) (2), has been investigated by broken-symmetry (BS) hybrid density functional (DFT) methods. BS DFT computations for the Ru complexes have elucidated that the closed-shell structure (2b) Ru(II)–Q complex is less stable than the open-shell structure (2bb) consisting of Ru(III) and semiquinone (SQ) radical fragments. These computations have also elucidated eight different electronic and spin structures of tetraradical intermediates that may be generated in the course of water splitting reaction. The Heisenberg spin Hamiltonian model for these species has been derived to elucidate six different effective exchange interactions (J) for four spin systems. Six J values have been determined using total energies of the eight (or seven) BS solutions for different spin configurations. The natural orbital analyses of these BS DFT solutions have also been performed in order to obtain natural orbitals and their occupation numbers, which are useful for the lucid understanding of the nature of chemical bonds of the Ru complexes. Implications of the computational results are discussed in relation to the proposed reaction mechanisms of water splitting reaction in artificial photosynthesis systems and the similarity between artificial and native water splitting systems. PMID:22761310

  12. Luminescent single-ion magnets from Lanthanoid(III) complexes with monodentate ketone ligands

    Energy Technology Data Exchange (ETDEWEB)

    Kanetomo, Takuya; Ishida, Takayuki, E-mail: takayuki.ishida@uec.ac.jp [Department of Engineering Science, The University of Electro-Communications, Tokyo (Japan)

    2016-02-01

    We synthesized [Ln{sup III}(hfac){sub 3}(H{sub 2}O)(L)] (abbreviated as Ln-L; Ln = Gd, Tb, Eu; L = DTBK (di-t-butyl ketone), BP (benzophenone)), in which the carbonyl oxygen atom was coordinated to the Ln ion center, despite of such bulky substituents. Their crystal structures were determined by means of X-ray diffraction study. Gd-DTBK is completely isomorphous to the di-t-butyl nitroxide derivative and accordingly can be regarded as a model with the ligand spin masked. The ac magnetic susceptibility measurements on Tb-DTBK and -BP showed frequency dependence, characteristic of single-ion magnets. They also displayed photoluminescence in the solid state at room temperature. The quantum yields of the luminescence of Tb-DTBK and -BP (λ{sub ex} = 360 nm) were improved to 57 and 35%, respectively, from that of the starting material [TbI{sup III}(hfac){sub 3}(H{sub 2}O){sub 2}] (28% at λ{sub ex} = 370 nm). Similarly, the quantum yields for Eu-DTBK and -BP were 8 and 15%, respectively, with λ{sub ex} = 400 nm, while that of the starting material [EuI{sup III}(hfac){sub 3}(H{sub 2}O){sub 2}] was 4% at λ{sub ex}=400 nm.

  13. Luminescent single-ion magnets from Lanthanoid(III) complexes with monodentate ketone ligands

    Science.gov (United States)

    Kanetomo, Takuya; Ishida, Takayuki

    2016-02-01

    We synthesized [LnIII(hfac)3(H2O)(L)] (abbreviated as Ln-L; Ln = Gd, Tb, Eu; L = DTBK (di-t-butyl ketone), BP (benzophenone)), in which the carbonyl oxygen atom was coordinated to the Ln ion center, despite of such bulky substituents. Their crystal structures were determined by means of X-ray diffraction study. Gd-DTBK is completely isomorphous to the di-t-butyl nitroxide derivative and accordingly can be regarded as a model with the ligand spin masked. The ac magnetic susceptibility measurements on Tb-DTBK and -BP showed frequency dependence, characteristic of single-ion magnets. They also displayed photoluminescence in the solid state at room temperature. The quantum yields of the luminescence of Tb-DTBK and -BP (λex = 360 nm) were improved to 57 and 35%, respectively, from that of the starting material [TbIIII(hfac)3(H2O)2] (28% at λex = 370 nm). Similarly, the quantum yields for Eu-DTBK and -BP were 8 and 15%, respectively, with λex = 400 nm, while that of the starting material [EuIIII(hfac)3(H2O)2] was 4% at λex=400 nm.

  14. Performance characteristics of single effect lithium bromide/ water absorption chiller for small data centers

    Science.gov (United States)

    Mysore, Abhishek Arun Babu

    A medium data center consists of servers performing operations such as file sharing, collaboration and email. There are a large number of small and medium data centers across the world which consume more energy and are less efficient when compared to large data center facilities of companies such as GOOGLE, APPLE and FACEBOOK. Such companies are making their data center facilities more environmental friendly by employing renewable energy solutions such as wind and solar to power the data center or in data center cooling. This not only reduces the carbon footprint significantly but also decreases the costs incurred over a period of time. Cooling of data center play a vital role in proper functioning of the servers. It is found that cooling consumes about 50% of the total power consumed by the data center. Traditional method of cooling includes the use of mechanical compression chillers which consume lot of power and is not desirable. In order to eliminate the use of mechanical compressor chillers renewable energy resources such as solar and wind should be employed. One such technology is solar thermal cooling by means of absorption chiller which is powered by solar energy. The absorption chiller unit can be coupled with either flat plate or evacuated tube collectors in order to achieve the required inlet temperature for the generator of the absorption chiller unit. In this study a modular data center is considered having a cooling load requirement of 23kw. The performance characteristics of a single stage Lithium Bromide/ water refrigeration is presented in this study considering the cooling load of 23kw. Performance characteristics of each of the 4 heat exchangers within the unit is discussed which helps in customizing the unit according to the users' specific needs. This analysis helps in studying the importance of different properties such as the effect of inlet temperatures of hot water for generator, inlet temperatures of cooling water for absorber and

  15. Single-base methylome analysis reveals dynamic epigenomic differences associated with water deficit in apple.

    Science.gov (United States)

    Xu, Jidi; Zhou, Shasha; Gong, Xiaoqing; Song, Yi; van Nocker, Steve; Ma, Fengwang; Guan, Qingmei

    2018-02-01

    Cytosine methylation is an essential feature of epigenetic regulation and is involved in various biological processes. Although cytosine methylation has been analysed at the genomic scale for several plant species, there is a general lack of understanding of the dynamics of global and genic DNA methylation in plants growing in environments challenged with biotic and abiotic stresses. In this study, we mapped cytosine methylation at single-base resolution in the genome of commercial apple (Malus x domestica), and analysed changes in methylation patterns associated with water deficit in representative drought-sensitive and drought-tolerant cultivars. We found that the apple genome exhibits ~54%, ~38% and ~8.5% methylation at CG, CHG and CHH sequence contexts, respectively. We additionally documented changes in gene expression associated with water deficit in an attempt to link methylation and gene expression changes. Global methylation and transcription analysis revealed that promoter-unmethylated genes showed higher expression levels than promoter-methylated genes. Gene body methylation appears to be positively correlated with gene expression. Water deficit stress was associated with changes in methylation at a multitude of genes, including those encoding transcription factors (TFs) and transposable elements (TEs). These results present a methylome map of the apple genome and reveal widespread DNA methylation alterations in response to water deficit stress. These data will be helpful for understanding potential linkages between DNA methylation and gene expression in plants growing in natural environments and challenged with abiotic and biotic stresses. © 2017 The Authors. Plant Biotechnology Journal published by Society for Experimental Biology and The Association of Applied Biologists and John Wiley & Sons Ltd.

  16. Structural Dynamics of the Oxygen-Evolving Complex of Photosystem II in Water-Splitting Action.

    Science.gov (United States)

    Wilson, Andrew J; Jain, Prashant K

    2018-04-17

    Oxygenic photosynthesis in nature occurs via water splitting catalyzed by the oxygen-evolving complex (OEC) of photosystem II. To split water, the OEC cycles through a sequence of oxidation states (S i , i = 0-4), the structural mechanism of which is not fully understood under physiological conditions. We monitored the OEC in visible-light-driven water-splitting action by using in situ, aqueous-environment surface-enhanced Raman scattering (SERS). In the unexplored low-frequency region of SERS, we found dynamic vibrational signatures of water binding and splitting. Specific snapshots in the dynamic SERS correspond to intermediate states in the catalytic cycle, as determined by density functional theory and isotopologue comparisons. We assign the previously ambiguous protonation configuration of the S 0 -S 3 states and propose a structural mechanism of the OEC's catalytic cycle. The findings address unresolved questions about photosynthetic water splitting and introduce spatially resolved, low-frequency SERS as a chemically sensitive tool for interrogating homogeneous catalysis in operando.

  17. [Single procedure treatment of complex nephrolithiasis: about a modern series of anatrophic nephrolithotomy].

    Science.gov (United States)

    Lunardi, P; Timsit, M O; Roumiguie, M; Dariane, C; N'Guyen, K; Beauval, J B; Leroux, S

    2015-02-01

    Advances in endourology have significantly reduced indications of open surgery in the treatment of staghorn calculi. However, in our experience, open surgery is still the treatment of choice in some cases. This study presents the results of a series of selected patients and discusses the results in terms of efficacy and morbidity. A cohort of 26 patients underwent anatrophic nephrolithotomy by lombotomy to treat a complex staghorn calculus. The mean stone size was 68,5mm, 70% were complete staghorn calculi. The operative time was 100minutes. Blood loss was 225mL, with a postoperative transfusion rate of 15.4%. The hospital stay was 8.4 days. The stone free rate following the procedure was 92%. The creatinine clearance (MDRD) at 3 months was improved from 5.9mL/min/m(2) on average over the entire series. There are clearly still indications for open surgery in staghorn stones management, with good results in this contemporary series on both stone removal and nephronic preservation. Yet, it appears that this technique is no longer taught. 5. Copyright © 2014 Elsevier Masson SAS. All rights reserved.

  18. A homogeneous transition metal complex for clean hydrogen production from methanol-water mixtures.

    Science.gov (United States)

    Rodríguez-Lugo, Rafael E; Trincado, Mónica; Vogt, Matthias; Tewes, Friederike; Santiso-Quinones, Gustavo; Grützmacher, Hansjörg

    2013-04-01

    The development of an efficient catalytic process that mimics the enzymatic function of alcohol dehydrogenase is critical for using biomass alcohols for both the production of H2 as a chemical energy carrier and fine chemicals under waste-free conditions. Dehydrogenation of alcohol-water mixtures into their corresponding acids with molecular hydrogen as the sole by-product from the reaction can be catalysed by a ruthenium complex with a chelating bis(olefin) diazadiene ligand. This complex, [K(dme)2][Ru(H)(trop2dad)], stores up to two equivalents of hydrogen intramolecularly, and catalyses the production of H2 from alcohols in the presence of water and a base under homogeneous conditions. The conversion of a MeOH-H2O mixture proceeds selectively to CO2/H2 gas formation under neutral conditions, thereby allowing the use of the entire hydrogen content (12% by weight). Isolation and characterization of the ruthenium complexes from these reactions suggested a mechanistic scenario in which the trop2dad ligand behaves as a chemically 'non-innocent' co-operative ligand.

  19. Synthesis of a Water-soluble Metal-Organic Complex Array.

    Science.gov (United States)

    Bose, Purnandhu; Sukul, Pradip K; Yaghi, Omar M; Tashiro, Kentaro

    2016-10-08

    We demonstrate a method for the synthesis of a water-soluble multimetallic peptidic array containing a predetermined sequence of metal centers such as Ru(II), Pt(II), and Rh(III). The compound, named as a water-soluble metal-organic complex array (WSMOCA), is obtained through 1) the conventional solution-chemistry-based preparation of the corresponding metal complex monomers having a 9-fluorenylmethyloxycarbonyl (Fmoc)-protected amino acid moiety and 2) their sequential coupling together with other water-soluble organic building units on the surface-functionalized polymeric resin by following the procedures originally developed for the solid-phase synthesis of polypeptides, with proper modifications. Traces of reactions determined by mass spectrometric analysis at the representative coupling steps in stage 2 confirm the selective construction of a predetermined sequence of metal centers along with the peptide backbone. The WSMOCA cleaved from the resin at the end of stage 2 has a certain level of solubility in aqueous media dependent on the pH value and/or salt content, which is useful for the purification of the compound.

  20. Synthesis of single-crystal-like nanoporous carbon membranes and their application in overall water splitting

    KAUST Repository

    Wang, Hong

    2017-01-04

    Nanoporous graphitic carbon membranes with defined chemical composition and pore architecture are novel nanomaterials that are actively pursued. Compared with easy-to-make porous carbon powders that dominate the porous carbon research and applications in energy generation/conversion and environmental remediation, porous carbon membranes are synthetically more challenging though rather appealing from an application perspective due to their structural integrity, interconnectivity and purity. Here we report a simple bottom–up approach to fabricate large-size, freestanding and porous carbon membranes that feature an unusual single-crystal-like graphitic order and hierarchical pore architecture plus favourable nitrogen doping. When loaded with cobalt nanoparticles, such carbon membranes serve as high-performance carbon-based non-noble metal electrocatalyst for overall water splitting.

  1. The MARVEL domain protein, Singles Bar, is required for progression past the pre-fusion complex stage of myoblast fusion.

    Science.gov (United States)

    Estrada, Beatriz; Maeland, Anne D; Gisselbrecht, Stephen S; Bloor, James W; Brown, Nicholas H; Michelson, Alan M

    2007-07-15

    Multinucleated myotubes develop by the sequential fusion of individual myoblasts. Using a convergence of genomic and classical genetic approaches, we have discovered a novel gene, singles bar (sing), that is essential for myoblast fusion. sing encodes a small multipass transmembrane protein containing a MARVEL domain, which is found in vertebrate proteins involved in processes such as tight junction formation and vesicle trafficking where--as in myoblast fusion--membrane apposition occurs. sing is expressed in both founder cells and fusion competent myoblasts preceding and during myoblast fusion. Examination of embryos injected with double-stranded sing RNA or embryos homozygous for ethane methyl sulfonate-induced sing alleles revealed an identical phenotype: replacement of multinucleated myofibers by groups of single, myosin-expressing myoblasts at a stage when formation of the mature muscle pattern is complete in wild-type embryos. Unfused sing mutant myoblasts form clusters, suggesting that early recognition and adhesion of these cells are unimpaired. To further investigate this phenotype, we undertook electron microscopic ultrastructural studies of fusing myoblasts in both sing and wild-type embryos. These experiments revealed that more sing mutant myoblasts than wild-type contain pre-fusion complexes, which are characterized by electron-dense vesicles paired on either side of the fusing plasma membranes. In contrast, embryos mutant for another muscle fusion gene, blown fuse (blow), have a normal number of such complexes. Together, these results lead to the hypothesis that sing acts at a step distinct from that of blow, and that sing is required on both founder cell and fusion-competent myoblast membranes to allow progression past the pre-fusion complex stage of myoblast fusion, possibly by mediating fusion of the electron-dense vesicles to the plasma membrane.

  2. Max-Min SINR in Large-Scale Single-Cell MU-MIMO: Asymptotic Analysis and Low Complexity Transceivers

    KAUST Repository

    Sifaou, Houssem

    2016-12-28

    This work focuses on the downlink and uplink of large-scale single-cell MU-MIMO systems in which the base station (BS) endowed with M antennas communicates with K single-antenna user equipments (UEs). Particularly, we aim at reducing the complexity of the linear precoder and receiver that maximize the minimum signal-to-interference-plus-noise ratio subject to a given power constraint. To this end, we consider the asymptotic regime in which M and K grow large with a given ratio. Tools from random matrix theory (RMT) are then used to compute, in closed form, accurate approximations for the parameters of the optimal precoder and receiver, when imperfect channel state information (modeled by the generic Gauss-Markov formulation form) is available at the BS. The asymptotic analysis allows us to derive the asymptotically optimal linear precoder and receiver that are characterized by a lower complexity (due to the dependence on the large scale components of the channel) and, possibly, by a better resilience to imperfect channel state information. However, the implementation of both is still challenging as it requires fast inversions of large matrices in every coherence period. To overcome this issue, we apply the truncated polynomial expansion (TPE) technique to the precoding and receiving vector of each UE and make use of RMT to determine the optimal weighting coefficients on a per- UE basis that asymptotically solve the max-min SINR problem. Numerical results are used to validate the asymptotic analysis in the finite system regime and to show that the proposed TPE transceivers efficiently mimic the optimal ones, while requiring much lower computational complexity.

  3. Electrocatalytic CO2 reduction near the theoretical potential in water using Ru complex supported on carbon nanotubes

    Science.gov (United States)

    Sato, Shunsuke; Arai, Takeo; Morikawa, Takeshi

    2018-01-01

    We successfully developed a highly efficient electrode for CO2 reduction using a Ru-complex catalyst ([Ru]) supported on carbon paper coated with multi-walled carbon nanotubes (CPCNT/[Ru]). The CPCNT/[Ru] electrode promoted the CO2 reduction reaction in aqueous solution near the theoretical potential, and produced formate linearly with a current density of greater than 0.9 mA cm‑2 at ‑0.15 V (versus RHE) for at least 24 h. Due to the outstandingly low overpotential, a monolithic tablet-shaped photo-device was realized by coupling the CPCNT/[Ru] catalyst with amorphous SiGe-jn as a light absorber and IrO x as a water oxidation catalyst, and the device produced formate from CO2 and water in a single-compartment reactor. The nanotubes enhanced the rate for CO2 reduction at [Ru], and accordingly a solar-to-chemical conversion efficiency of 4.3% for formate production was achieved when the CO2 reduction and H2O oxidation sites had the same area.

  4. Self-assembly of a 3d-5f trinuclear single-molecule magnet from a pentavalent uranyl complex

    International Nuclear Information System (INIS)

    Chatelain, Lucile; Pecaut, Jacques; Walsh, James P.S.; Tuna, Floriana; Mazzanti, Marinella

    2014-01-01

    Mixed-metal uranium compounds are very attractive candidates in the design of single-molecule magnets (SMMs), but only one 3d-5f hetero-polymetallic SMM containing a uranium center is known. Herein, we report two trimeric heterodimetallic 3d-5f complexes self-assembled by cation-cation interactions between a uranyl(V) complex and a TPA-capped M II complex (M=Mn (1), Cd (2); TPA=tris(2-pyridylmethyl)amine). The metal centers were strategically chosen to promote the formation of discrete molecules rather than extended chains. Compound 1, which contains an almost linear {Mn-O=U=O-Mn} core, exhibits SMM behavior with a relaxation barrier of 81±0.5 K - the highest reported for a mono-uranium system - arising from intramolecular Mn-U exchange interactions combined with the high Ising anisotropy of the uranyl(V) moiety. Compound 1 also exhibits an open magnetic hysteresis loop at temperatures less than 3 K, with a significant coercive field of 1.9 T at 1.8 K.

  5. Self-assembly of a 3d-5f trinuclear single-molecule magnet from a pentavalent uranyl complex

    Energy Technology Data Exchange (ETDEWEB)

    Chatelain, Lucile; Pecaut, Jacques [CEA-Grenoble (France). Lab. de Reconnaissance Ionique et Chimie de Coordination SCIB; Walsh, James P.S.; Tuna, Floriana [Manchester Univ. (United Kingdom). School of Chemistry and Photon Science Inst.; Mazzanti, Marinella [Ecole Polytechnique Federale de Lausanne (EPFL) (Switzerland). Inst. de Sciences et Ingenierie Chimiques

    2014-12-01

    Mixed-metal uranium compounds are very attractive candidates in the design of single-molecule magnets (SMMs), but only one 3d-5f hetero-polymetallic SMM containing a uranium center is known. Herein, we report two trimeric heterodimetallic 3d-5f complexes self-assembled by cation-cation interactions between a uranyl(V) complex and a TPA-capped M{sup II} complex (M=Mn (1), Cd (2); TPA=tris(2-pyridylmethyl)amine). The metal centers were strategically chosen to promote the formation of discrete molecules rather than extended chains. Compound 1, which contains an almost linear {Mn-O=U=O-Mn} core, exhibits SMM behavior with a relaxation barrier of 81±0.5 K - the highest reported for a mono-uranium system - arising from intramolecular Mn-U exchange interactions combined with the high Ising anisotropy of the uranyl(V) moiety. Compound 1 also exhibits an open magnetic hysteresis loop at temperatures less than 3 K, with a significant coercive field of 1.9 T at 1.8 K.

  6. Response of single bacterial cells to stress gives rise to complex history dependence at the population level

    Science.gov (United States)

    Mathis, Roland; Ackermann, Martin

    2016-01-01

    Most bacteria live in ever-changing environments where periods of stress are common. One fundamental question is whether individual bacterial cells have an increased tolerance to stress if they recently have been exposed to lower levels of the same stressor. To address this question, we worked with the bacterium Caulobacter crescentus and asked whether exposure to a moderate concentration of sodium chloride would affect survival during later exposure to a higher concentration. We found that the effects measured at the population level depended in a surprising and complex way on the time interval between the two exposure events: The effect of the first exposure on survival of the second exposure was positive for some time intervals but negative for others. We hypothesized that the complex pattern of history dependence at the population level was a consequence of the responses of individual cells to sodium chloride that we observed: (i) exposure to moderate concentrations of sodium chloride caused delays in cell division and led to cell-cycle synchronization, and (ii) whether a bacterium would survive subsequent exposure to higher concentrations was dependent on the cell-cycle state. Using computational modeling, we demonstrated that indeed the combination of these two effects could explain the complex patterns of history dependence observed at the population level. Our insight into how the behavior of single cells scales up to processes at the population level provides a perspective on how organisms operate in dynamic environments with fluctuating stress exposure. PMID:26960998

  7. Measuring word complexity in speech screening: single-word sampling to identify phonological delay/disorder in preschool children.

    Science.gov (United States)

    Anderson, Carolyn; Cohen, Wendy

    2012-01-01

    Children's speech sound development is assessed by comparing speech production with the typical development of speech sounds based on a child's age and developmental profile. One widely used method of sampling is to elicit a single-word sample along with connected speech. Words produced spontaneously rather than imitated may give a more accurate indication of a child's speech development. A published word complexity measure can be used to score later-developing speech sounds and more complex word patterns. There is a need for a screening word list that is quick to administer and reliably differentiates children with typically developing speech from children with patterns of delayed/disordered speech. To identify a short word list based on word complexity that could be spontaneously named by most typically developing children aged 3;00-5;05 years. One hundred and five children aged between 3;00 and 5;05 years from three local authority nursery schools took part in the study. Items from a published speech assessment were modified and extended to include a range of phonemic targets in different word positions in 78 monosyllabic and polysyllabic words. The 78 words were ranked both by phonemic/phonetic complexity as measured by word complexity and by ease of spontaneous production. The ten most complex words (hereafter Triage 10) were named spontaneously by more than 90% of the children. There was no significant difference between the complexity measures for five identified age groups when the data were examined in 6-month groups. A qualitative analysis revealed eight children with profiles of phonological delay or disorder. When these children were considered separately, there was a statistically significant difference (p speech from those with delayed or disordered speech patterns. The Triage 10 words can be used as a screening tool for triage and general assessment and have the potential to monitor progress during intervention. Further testing is being undertaken to

  8. Investigation of the complexation of metal-ions by strong ligands in fresh and marine water.

    Science.gov (United States)

    Pesavento, Maria; Biesuz, Raffaela; Profumo, Antonella; Soldi, Teresa

    2003-01-01

    The detection and investigation of metal ions bound in strong complexes in natural waters is a difficult task, due to low concentration of the metal ions themselves, and also of the strong ligands, which, moreover, are often not of a well-defined composition. Here, a method is proposed for the investigation of the speciation of metal ions in natural waters. It is based on the sorption of metal ions on strongly sorbing ion exchange resins, i.e. complexing resins. For this reason the method is called Resin Titration. It has been shown in previous investigations that the concentration of metal ion totally sorbed by a particular resin, and its reaction coefficient in the solution phase in the presence of the resin, can be determined from the sorption data using a simple relationship. Here, a data treatment (the Ruzic linearization method) is proposed for also determining the concentration of the ligands responsible for the complex in equilibrium with the resin. The method was applied to data obtained by Resin Titration of a freshwater and a seawater. Copper(II) and aluminium(III) were considered, using Chelex 100 as a titrant, due to its strong sorbing properties towards these metal ions. The results were: the total metal concentration in equilibrium with the resin, the side reaction coefficients, and the concentration of ligands. In all these cases the ligands forming very strong complexes were found to be at concentration lower than that of the metals. The Ruzic linearization method allows the determination of the concentration of the ligands forming very strong complexes in equilibrium with Chelex 100. The reaction coefficient was better determined by the calculation method previously proposed for RT. The ligands responsible for the strong complexes were found to be at low concentration, often lower than that of the metal ions considered. The metal in the original sample is partly bound to these ligands, since the complexes are very strong. Only a part of the metal

  9. Post-cardiotomy extracorporeal cardiopulmonary resuscitation in neonates with complex single ventricle: analysis of outcomes.

    Science.gov (United States)

    Polimenakos, Anastasios C; Wojtyla, Patrice; Smith, Pamela J; Rizzo, Vincent; Nater, Melissa; El Zein, Chawki F; Ilbawi, Michel N

    2011-12-01

    Extracorporeal cardiopulmonary resuscitation (ECPR) in children with cardiac arrest refractory to conventional cardiopulmonary resuscitation (CPR) has been reported with encouraging results. We sought to review outcomes of neonates with functional single ventricle (FSV) receiving post-cardiotomy ECPR. Forty-eight patients who required post-cardiotomy extracorporeal membrane oxygenation (ECMO) since the introduction of our ECPR protocol (January 2007-December 2009) were identified. Twenty-seven were neonates. Review of records and survival analysis were conducted. Of 27 neonates receiving post-cardiotomy ECMO 20 had FSV. Fourteen had ECPR. Ten underwent Norwood operation (NO) for hypoplastic left heart syndrome (HLHS). Four had FSV other than HLHS. Three underwent Damus-Kay-Stansel or modified NO with systemic-to-pulmonary shunt (SPS) and one SPS with anomalous pulmonary venous connection repair. Mean age and weight were 7.8 ± 2.9 days and 3.44 ± 1.78 kg, respectively. ECMO median duration was 6 days (interquartile range (IQR) 3-14). Survival to ECMO discontinuation was 79% (11 of 14 patients) and at hospital discharge was 57% (8 of 14 patients). The most common cause of death was multi-organ failure (four of six deaths). At last follow-up (median: 11 months (1-34)) 43% of patients were alive. CPR mean duration for patients with favorable versus unfavorable outcome was 38.6 ± 6.3 versus 42.1 ± 7.7 min (p = 0.12). Previously reported determinants for poorer prognosis in conventional non-rescue ECMO (such as pre-ECMO pH0.05). ECMO support in neonates with FSV requiring ECPR can result in favorable outcome in more than half of patients at hospital discharge. Aggressive strategy toward timely application of ECPR is justified. Expeditious ECPR deployment after proper patients' selection, refinement of CPR quality and use of adjunctive neuroprotective interventions, such as induced hypothermia, might further improve outcomes. Copyright © 2011 European Association for

  10. Complexities due to single-stranded RNA during antibody detection of genomic rna:dna hybrids.

    Science.gov (United States)

    Zhang, Zheng Z; Pannunzio, Nicholas R; Hsieh, Chih-Lin; Yu, Kefei; Lieber, Michael R

    2015-04-08

    Long genomic R-loops in eukaryotes were first described at the immunoglobulin heavy chain locus switch regions using bisulfite sequencing and functional studies. A mouse monoclonal antibody called S9.6 has been used for immunoprecipitation (IP) to identify R-loops, based on the assumption that it is specific for RNA:DNA over other nucleic acid duplexes. However, recent work has demonstrated that a variable domain of S9.6 binds AU-rich RNA:RNA duplexes with a KD that is only 5.6-fold weaker than for RNA:DNA duplexes. Most IP protocols do not pre-clear the genomic nucleic acid with RNase A to remove free RNA. Fold back of ssRNA can readily generate RNA:RNA duplexes that may bind the S9.6 antibody, and adventitious binding of RNA may also create short RNA:DNA regions. Here we investigate whether RNase A is needed to obtain reliable IP with S9.6. As our test locus, we chose the most well-documented site for kilobase-long mammalian genomic R-loops, the immunoglobulin heavy chain locus (IgH) class switch regions. The R-loops at this locus can be induced by using cytokines to stimulate transcription from germline transcript promoters. We tested IP using S9.6 with and without various RNase treatments. The RNase treatments included RNase H to destroy the RNA in an RNA:DNA duplex and RNase A to destroy single-stranded (ss) RNA to prevent it from binding S9.6 directly (as duplex RNA) and to prevent the ssRNA from annealing to the genome, resulting in adventitious RNA:DNA hybrids. We find that optimal detection of RNA:DNA duplexes requires removal of ssRNA using RNase A. Without RNase A treatment, known regions of R-loop formation containing RNA:DNA duplexes can not be reliably detected. With RNase A treatment, a signal can be detected over background, but only within a limited 2 or 3-fold range, even with a stable kilobase-long genomic R-loop. Any use of the S9.6 antibody must be preceded by RNase A treatment to remove free ssRNA that may compete for the S9.6 binding by

  11. Single-Molecule Imaging of DNAs with Sticky Ends at Water/Fused Silica Interface

    Energy Technology Data Exchange (ETDEWEB)

    Isailovic, Slavica [Iowa State Univ., Ames, IA (United States)

    2005-01-01

    Total internal reflection fluorescence microscopy (TIRFM) was used to study intermolecular interactions of DNAs with unpaired (sticky) ends of different lengths at water/fused silica interface at the single-molecule level. Evanescent field residence time, linear velocity and adsorption/desorption frequency were measured in a microchannel for individual DNA molecules from T7, Lambda, and PSP3 phages at various pH values. The longest residence times and the highest adsorption/desorption frequencies at the constant flow at pH 5.5 were found for PSP3 DNA, followed by lower values for Lambda DNA, and the lowest values for T7 DNA. Since T7, Lambda, and PSP3 DNA molecules contain none, twelve and nineteen unpaired bases, respectively, it was concluded that the affinity of DNAs for the surface increases with the length of the sticky ends. This confirms that hydrophobic and hydrogen-bonding interactions between sticky ends and fused-silica surface are driving forces for DNA adsorption at the fused-silica surface. Described single-molecule methodology and results therein can be valuable for investigation of interactions in liquid chromatography, as well as for design of DNA hybridization sensors and drug delivery systems.

  12. Single determinant N-representability and the kernel energy method applied to water clusters.

    Science.gov (United States)

    Polkosnik, Walter; Massa, Lou

    2017-10-24

    The Kernel energy method (KEM) is a quantum chemical calculation method that has been shown to provide accurate energies for large molecules. KEM performs calculations on subsets of a molecule (called kernels) and so the computational difficulty of KEM calculations scales more softly than full molecule methods. Although KEM provides accurate energies those energies are not required to satisfy the variational theorem. In this article, KEM is extended to provide a full molecule single-determinant N-representable one-body density matrix. A kernel expansion for the one-body density matrix analogous to the kernel expansion for energy is defined. This matrix is converted to a normalized projector by an algorithm due to Clinton. The resulting single-determinant N-representable density matrix maps to a quantum mechanically valid wavefunction which satisfies the variational theorem. The process is demonstrated on clusters of three to twenty water molecules. The resulting energies are more accurate than the straightforward KEM energy results and all violations of the variational theorem are resolved. The N-representability studied in this article is applicable to the study of quantum crystallography. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

  13. New strategies in actinide separation - water-soluble complexing agents for the innovative SANEX process

    International Nuclear Information System (INIS)

    Ruff, Christian M.; Muelllich, Udo; Geist, Andreas; Panak, Petra J.

    2012-01-01

    Reduction of the radiotoxicity and thermal output of radioactive wastes prior to their permanent disposal is a topic of extreme interest for the issue of final nuclear waste disposal. One possibility to this end is a process referred to as actinide separation. This process can be optimised by means of a newly developed water-soluble molecule, as has been shown in studies on the molecule's complex chemistry using ultra-modern laser-based spectroscopy methods under process-relevant reaction conditions. Through the use of curium (III) and europium (III), which as members of the trivalent actinides and lanthanides family have excellent spectroscopic properties, it has been possible to generate spectroscopic and thermodynamic data which will facilitate our understanding of the complex chemistry and extraction chemistry of this molecule family.

  14. A complex network based model for detecting isolated communities in water distribution networks

    Science.gov (United States)

    Sheng, Nan; Jia, Youwei; Xu, Zhao; Ho, Siu-Lau; Wai Kan, Chi

    2013-12-01

    Water distribution network (WDN) is a typical real-world complex network of major infrastructure that plays an important role in human's daily life. In this paper, we explore the formation of isolated communities in WDN based on complex network theory. A graph-algebraic model is proposed to effectively detect the potential communities due to pipeline failures. This model can properly illustrate the connectivity and evolution of WDN during different stages of contingency events, and identify the emerging isolated communities through spectral analysis on Laplacian matrix. A case study on a practical urban WDN in China is conducted, and the consistency between the simulation results and the historical data are reported to showcase the feasibility and effectiveness of the proposed model.

  15. Indefinitely stable iron(IV) cage complexes formed in water by air oxidation

    Science.gov (United States)

    Tomyn, Stefania; Shylin, Sergii I.; Bykov, Dmytro; Ksenofontov, Vadim; Gumienna-Kontecka, Elzbieta; Bon, Volodymyr; Fritsky, Igor O.

    2017-01-01

    In nature, iron, the fourth most abundant element of the Earth's crust, occurs in its stable forms either as the native metal or in its compounds in the +2 or +3 (low-valent) oxidation states. High-valent iron (+4, +5, +6) compounds are not formed spontaneously at ambient conditions, and the ones obtained synthetically appear to be unstable in polar organic solvents, especially aqueous solutions, and this is what limits their studies and use. Here we describe unprecedented iron(IV) hexahydrazide clathrochelate complexes that are assembled in alkaline aqueous media from iron(III) salts, oxalodihydrazide and formaldehyde in the course of a metal-templated reaction accompanied by air oxidation. The complexes can exist indefinitely at ambient conditions without any sign of decomposition in water, nonaqueous solutions and in the solid state. We anticipate that our findings may open a way to aqueous solution and polynuclear high-valent iron chemistry that remains underexplored and presents an important challenge.

  16. Stratospheric isotopic water profiles from a single submillimeter limb scan by TELIS

    Directory of Open Access Journals (Sweden)

    A. de Lange

    2009-08-01

    Full Text Available Around 490 GHz relatively strong HDO and H218O emission lines can be found in the submillimeter thermal-emission spectrum of the Earth's atmosphere, along with lines of the principal isotopologue of water vapour. These can be used for remote sensing of the rare/principal isotope ratio in the stratosphere. A sensitivity study has been performed for retrieval simulations of water isotopologues from balloon-borne measurements by the limb sounder TELIS (TErahertz and submillimeter LImb Sounder. The study demonstrates the capability of TELIS to determine, from a single limb scan, the profiles for H218O and HDO between 20 km and 37 km with a retrieval error of ≈3 and a spatial resolution of 1.5 km, as determined by the width of the averaging kernel. In addition HDO can be retrieved in the range of 10–20 km, albeit with a strongly deteriorated retrieval error. Expected uncertainties in instrumental parameters have only limited impact on the retrieval results.

  17. Indirect Solar Water Heating in Single-Family, Zero Energy Ready Homes

    Energy Technology Data Exchange (ETDEWEB)

    Aldrich, Robb [Consortium for Advanced Residential Buildings, Norwalk, CT (United States)

    2016-02-17

    Solar water heating systems are not new, but they have not become prevalent in most of the U.S. Most of the country is cold enough that indirect solar thermal systems are required for freeze protection, and average installed cost of these systems is $9,000 to $10,000 for typical systems on single-family homes. These costs can vary significantly in different markets and with different contractors, and federal and regional incentives can reduce these up-front costs by 50% or more. In western Massachusetts, an affordable housing developer built a community of 20 homes with a goal of approaching zero net energy consumption. In addition to excellent thermal envelopes and PV systems, the developer installed a solar domestic water heating system (SDHW) on each home. The Consortium for Advanced Residential Buildings (CARB), a research consortium funded by the U.S. Department of Energy Building America program, commissioned some of the systems, and CARB was able to monitor detailed performance of one system for 28 months.

  18. Theoretical Investigation on the Solubilization in Water of Functionalized Single-Wall Carbon Nano tubes

    International Nuclear Information System (INIS)

    Mananghaya, M.; Rodulfo, E.; Santos, G.N.; Villagracia, A.; Mananghaya, M.

    2012-01-01

    An important technique to increase the solubility and reactivity of carbon nano tube is through functionalization. In this study, the effects of functionalization of some single-walled carbon nano tubes (SWCNTs) were investigated with the aid of density functional theory. The SWCNT model used in the study consists of a finite, (5, 0) zigzag nano tube segment containing 60 C atoms with hydrogen atoms added to the dangling bonds of the perimeter carbons. There are three water-dispersible SWCNTs used in this study that were functionalized with (a) formic acid, as a model of carboxylic acid, (b) isophthalic acid, as a model aromatic dicarboxylic acid, and (c) benzenesulfonic acid, as a model aromatic sulfonic acid. Binding energies of the organic radicals to the nano tubes are calculated, as well as the HOMO-LUMO gaps and dipole moments of both nano tubes and functionalized nano tubes. Binding was found out to be thermodynamically favorable. The functionalization increases the electrical dipole moments and results in an enhancement in the solubility of the nano tubes in water manifested through favorable changes in the free energies of solvation. This should lower the toxicity of nano tubes and improve their biocompatibility.

  19. The water desalination complex based on ABV-type reactor plant

    International Nuclear Information System (INIS)

    Panov, Yu.K.; Fadeev, Yu.P.; Vorobiev, V.M.; Baranaev, Yu.D.

    1997-01-01

    A floating nuclear desalination complex with two barges, one for ABV type reactor plant, with twin reactor 2 x 6 MW(e), and one for reverse osmosis desalination plant, was described. The principal specifications of the ABV type reactor plant and desalination barge were given. The ABV type reactor has a traditional two-circuit layout using an integral type reactor vessel with all mode natural convection of primary coolant. The desalted water cost was estimated to be around US $0.86 per cubic meter. R and D work has been performed and preparations for commercial production are under way. (author)

  20. Complexation of molybdenum(VI with methyliminodiacetic acid in different water + methanol solutions

    Directory of Open Access Journals (Sweden)

    Zeighaminezhad Saleh

    2016-01-01

    Full Text Available The complexation of molybdenum(VI with methyliminodiacetic acid (MIDA at pH = 6.00, T = 298 K , I = 0.1 mol.dm-3 of sodium chloride and different water + methanol solutions (0-45% v/v was studied by using potentiometric and UV spectrophotometric measurements. The stability constants values were calculated and their trends have been interpreted by using the Kamlet-Abboud-Taft (KAT model in order to investigate the role of different specific and non-specific interactions in the aqueous solutions of methanol. Hyperquad 2013 and Microsoft Excel 2010 softwares have been used for the calculations.

  1. Hydrodynamic analysis of floating platform for special purposes under complex water environment

    Science.gov (United States)

    Ma, Guang-ying; Yao, Yun-long

    2018-03-01

    This article studied a new floating offshore platform for special purposes, which was assembled by standard floating modules. By using ANSYS AQWA software, the hydrodynamic model of the platform was established. The time history responses of the platform motions and the cable tension forces were calculate under complex water environments, such as wind, wave, current and mooring. The results showed that the tension of the four cables are far less than the breaking tension of the cable, so that the cable will not break. This study can be referenced by the relevant researchers and engineers.

  2. Association of a specific major histocompatibility complex class IIβ single nucleotide polymorphism with resistance to lactococcosis in rainbow trout, Oncorhynchus mykiss (Walbaum).

    Science.gov (United States)

    Colussi, S; Prearo, M; Bertuzzi, S A; Scanzio, T; Peletto, S; Favaro, L; Modesto, P; Maniaci, M G; Ru, G; Desiato, R; Acutis, P L

    2015-01-01

    Major histocompatibility complex (MHC) loci encode glycoproteins that bind to foreign peptides and initiate immune responses through their interaction with T cells. MHC class II molecules are heterodimers consisting of α and β chains encoded by extremely variable genes; variation in exon 2 is responsible for the majority of observed polymorphisms, mostly concentrated in the codons specifying the peptide-binding region. Lactococcus garvieae is the causative agent of lactococcosis, a warm-water bacterial infection pathogenic for cultured freshwater and marine fish. It causes considerable economic losses, limiting the profitability and development of fish industries in general and the intensive production of rainbow trout, Oncorhynchus mykiss (Walbaum), in particular. The disease is currently controlled with vaccines and antibiotics; however, vaccines have short-term efficacy, and increasing concerns regarding antibiotic residues have called for alternative strategies. To explore the involvement of the MHC class II β-1 domain as a candidate gene for resistance to lactococcosis, we exposed 400 rainbow trout to naturally contaminated water. One single nucleotide polymorphism (SNP) and one haplotype were associated with resistance (P trout resistant to lactococcosis. © 2014 John Wiley & Sons Ltd.

  3. High-resolution crystal structure of Streptococcus pyogenes β-NAD{sup +} glycohydrolase in complex with its endogenous inhibitor IFS reveals a highly water-rich interface

    Energy Technology Data Exchange (ETDEWEB)

    Yoon, Ji Young; An, Doo Ri; Yoon, Hye-Jin [Seoul National University, Seoul 151-747 (Korea, Republic of); Kim, Hyoun Sook [Seoul National University, Seoul 151-747 (Korea, Republic of); Seoul National University, Seoul 151-742 (Korea, Republic of); Lee, Sang Jae [Seoul National University, Seoul 151-742 (Korea, Republic of); Im, Ha Na; Jang, Jun Young [Seoul National University, Seoul 151-747 (Korea, Republic of); Suh, Se Won, E-mail: sewonsuh@snu.ac.kr [Seoul National University, Seoul 151-747 (Korea, Republic of); Seoul National University, Seoul 151-747 (Korea, Republic of)

    2013-11-01

    The crystal structure of the complex between the C-terminal domain of Streptococcus pyogenes β-NAD{sup +} glycohydrolase and an endogenous inhibitor for SPN was determined at 1.70 Å. It reveals that the interface between the two proteins is highly rich in water molecules. One of the virulence factors produced by Streptococcus pyogenes is β-NAD{sup +} glycohydrolase (SPN). S. pyogenes injects SPN into the cytosol of an infected host cell using the cytolysin-mediated translocation pathway. As SPN is toxic to bacterial cells themselves, S. pyogenes possesses the ifs gene that encodes an endogenous inhibitor for SPN (IFS). IFS is localized intracellularly and forms a complex with SPN. This intracellular complex must be dissociated during export through the cell envelope. To provide a structural basis for understanding the interactions between SPN and IFS, the complex was overexpressed between the mature SPN (residues 38–451) and the full-length IFS (residues 1–161), but it could not be crystallized. Therefore, limited proteolysis was used to isolate a crystallizable SPN{sub ct}–IFS complex, which consists of the SPN C-terminal domain (SPN{sub ct}; residues 193–451) and the full-length IFS. Its crystal structure has been determined by single anomalous diffraction and the model refined at 1.70 Å resolution. Interestingly, our high-resolution structure of the complex reveals that the interface between SPN{sub ct} and IFS is highly rich in water molecules and many of the interactions are water-mediated. The wet interface may facilitate the dissociation of the complex for translocation across the cell envelope.

  4. High-resolution crystal structure of Streptococcus pyogenes β-NAD+ glycohydrolase in complex with its endogenous inhibitor IFS reveals a highly water-rich interface

    International Nuclear Information System (INIS)

    Yoon, Ji Young; An, Doo Ri; Yoon, Hye-Jin; Kim, Hyoun Sook; Lee, Sang Jae; Im, Ha Na; Jang, Jun Young; Suh, Se Won

    2013-01-01

    The crystal structure of the complex between the C-terminal domain of Streptococcus pyogenes β-NAD + glycohydrolase and an endogenous inhibitor for SPN was determined at 1.70 Å. It reveals that the interface between the two proteins is highly rich in water molecules. One of the virulence factors produced by Streptococcus pyogenes is β-NAD + glycohydrolase (SPN). S. pyogenes injects SPN into the cytosol of an infected host cell using the cytolysin-mediated translocation pathway. As SPN is toxic to bacterial cells themselves, S. pyogenes possesses the ifs gene that encodes an endogenous inhibitor for SPN (IFS). IFS is localized intracellularly and forms a complex with SPN. This intracellular complex must be dissociated during export through the cell envelope. To provide a structural basis for understanding the interactions between SPN and IFS, the complex was overexpressed between the mature SPN (residues 38–451) and the full-length IFS (residues 1–161), but it could not be crystallized. Therefore, limited proteolysis was used to isolate a crystallizable SPN ct –IFS complex, which consists of the SPN C-terminal domain (SPN ct ; residues 193–451) and the full-length IFS. Its crystal structure has been determined by single anomalous diffraction and the model refined at 1.70 Å resolution. Interestingly, our high-resolution structure of the complex reveals that the interface between SPN ct and IFS is highly rich in water molecules and many of the interactions are water-mediated. The wet interface may facilitate the dissociation of the complex for translocation across the cell envelope

  5. Management of quarry water and solid wastes from the San Rafael Mining and Manufacturing Complex

    International Nuclear Information System (INIS)

    Asenjo, Armando R.; Perrino, Juan F.

    2006-01-01

    San Rafael Mining and Milling Complex is located in Mendoza province, in San Rafael Department, 38 km West from San Rafael city and 240 km South from Mendoza city, capital of the province. Activities related with yellow cake production were performed from 1979 to 1999. Nowadays the mine and the plant are in stand by. At the moment technical, economic and environmental studies are being done in order to restart the activities. Different kind of residues are accumulated in the site: a) Tailing; b) Sludges; c) Low grade ores; e) Waste rock; f) Mine water; g) Solid residues (RS). In this paper methodology to treat mine water and solid residues (RS) will be informed. a) Mine water: 800.000 m 3 of mine water are accumulated in different open pit. Uranium, radium and arsenic are the main ions to take into account to treat the water. Several laboratory and pilot test have been performed in order to define the treatment of the water, according with the regulatory requirement. A methodology using anion exchange resin to fix uranium and precipitation using barium chloride and iron sulfate to separate radium and arsenic has been developed. b) Solid residues (RS): these residues (precipitates) have been produced by neutralization of effluents in a nuclear purification process (TBP process). They are accumulated in drums. These residues come from Cordoba plant, a factory which produces UO 2 powder. The total content of uranium in the precipitate is 14.249 kg with an average uranium concentration of 1,33%. A methodology using sulfuric acid dissolution of the precipitates and anion exchange resin to recovery the uranium has been developed. (author) [es

  6. Treatment of mine water and solid residues (RS) in San Rafael mining and milling complex

    International Nuclear Information System (INIS)

    Asenjo, Armando R.; Perrino, Juan F.

    2006-01-01

    San Rafael Mining and Milling Complex is located in Mendoza Province, in San Rafael Department, 38 km West from San Rafael city and 240 km south from Mendoza city, capital of the province. Activities related with yellow cake production were performed from 1979 to 1999. Nowadays the mine and the plant are in stand by. At the moment technical, economic and environmental studies are being done in order to restart the activities. Different kind of residues are accumulated in the site: a) Tailing; b) Sludges; c) Low grade ores; e) Waste rock; f) Mine water; g) Solid residues (RS). In this paper methodology to treat mine water and solid residues (RS) will be informed. a) Mine water: 800.000 m 3 of mine water are accumulated in different open pit. Uranium, radium and arsenic are the main ions to take into account to treat the water. Several laboratory and pilot test have been performed in order to define the treatment of the water, according with the regulatory requirement. A methodology using anion exchange resin to fix uranium and precipitation using barium chloride and iron sulfate to separate radium and arsenic has been developed. b) Solid residues (RS): these residues (precipitates) have been produced by neutralization of effluents in a nuclear purification process (TBP process). They are accumulated in drums. These residues come from Cordoba plant, a factory which produces UO 2 powder. The total content of uranium in the precipitate is 14.249 kg with an average uranium concentration of 1,33%. A methodology using sulfuric acid dissolution of the precipitates and anion exchange resin to recovery the uranium has been developed. (author) [es

  7. Areal Measurements of Ozone, Water, and Heat Fluxes Over Land With Different Surface Complexity, Using Aircraft

    International Nuclear Information System (INIS)

    Hicks, Bruce B.

    2001-01-01

    Contemporary models addressing issues of air quality and/or atmospheric deposition continue to exploit air-surface exchange formulations originating from single-tower studies. In reality,these expressions describe situations that are rare in the real world - nearly flat and spatially homogeneous. There have been several theoretical suggestions about how to extend from single-point understanding to areal descriptions, but so far the capability to address the problem experimentally has been limited. In recent years, however, developments in sensing technology have permitted adaptation of eddy-correlation methods to low-flying aircraft in a far more cost-effective manner than previously. A series of field experiments has been conducted, ranging from flat farmland to rolling countryside, employing a recently modified research aircraft operated by the US NationalOceanic and Atmospheric Administration (NOAA). The results demonstrate the complexity of the spatial heterogeneity question,especially for pollutants (ozone in particular). In general, the uncertainty associated with the adoption of any single-point formulation when describing areal averages is likely to be in the range 10% to 40%. In the case of sensible and latent heat fluxes, the overall behavior is controlled by the amount of energy available. For pollutant deposition, there is no constraint equivalent to the net radiation limitation on convective heat exchange. Consequently, dry deposition rates and air-surface exchange of trace gases in general are especially vulnerable to errors in spatial extrapolation. The results indicate that the susceptibility of dry deposition formulations to terrain complexity depends on the deposition velocity itself. For readily transferred pollutants (such as HNO 3 ), a factor of two error could be involved

  8. Sources of variability for the single-comparator method in a heavy-water reactor

    International Nuclear Information System (INIS)

    Damsgaard, E.; Heydorn, K.

    1978-11-01

    The well thermalized flux in the heavy-water-moderated DR 3 reactor at Risoe prompted us to investigate to what extent a single comparator could be used for multi-element determination instead of multiple comparators. The reliability of the single-comparator method is limited by the thermal-to-epithermal ratio, and experiments were designed to determine the variations in this ratio throughout a reactor operating period (4 weeks including a shut-down period of 4-5 days). The bi-isotopic method using zirconium as monitor was chosen, because 94 Zr and 96 Zr exhibit a large difference in their Isub(o)/Σsub(th) values, and would permit determination of the flux ratio with a precision sufficient to determine variations. One of the irradiation facilities comprises a rotating magazine with 3 channels, each of which can hold five aluminium cans. In this rig, five cans, each holding a polyvial with 1 ml of aqueous zirconium solution were irradiated simultaneously in one channel. Irradiations were carried out in the first and the third week of 4 periods. In another facility consisting of a pneumatic tube system, two samples were simultaneously irradiated on top of each other in a polyethylene rabbit. Experiments were carried out once a week for 4 periods. All samples were counted on a Ge(Li)-detector for 95 Zr, 97 sup(m)Nb and 97 Nb. The thermal-to-epithermal flux ratio was calculated from the induced activity, the nuclear data for the two zirconium isotopes and the detector efficiency. By analysis of variance the total variation of the flux ratio was separated into a random variation between reactor periods, and systematic differences between the positions, as well as the weeks in the operating period. If the variations are in statistical control, the error resulting from use of the single-comparator method in multi-element determination can be estimated for any combination of irradiation position and day in the operating period. With the measure flux ratio variations in DR

  9. Water Adsorption and Dissociation on Ceria-Supported Single-Atom Catalysts: A First-Principles DFT+U Investigation.

    Science.gov (United States)

    Han, Zhong-Kang; Gao, Yi

    2016-02-01

    Single-atom catalysts have attracted wide attention owing to their extremely high atom efficiency and activities. In this paper, we applied density functional theory with the inclusion of the on-site Coulomb interaction (DFT+U) to investigate water adsorption and dissociation on clean CeO 2 (111) surfaces and single transition metal atoms (STMAs) adsorbed on the CeO 2 (111) surface. It is found that the most stable water configuration is molecular adsorption on the clean CeO 2 (111) surface and dissociative adsorption on STMA/CeO 2 (111) surfaces, respectively. In addition, our results indicate that the more the electrons that transfer from STMA to the ceria substrate, the stronger the binding energies between the STMA and ceria surfaces. A linear relationship is identified between the water dissociation barriers and the d band centers of STMA, known as the generalized Brønsted-Evans-Polanyi principle. By combining the oxygen spillovers, single-atom dispersion stabilities, and water dissociation barriers, Zn, Cr, and V are identified as potential candidates for the future design of ceria-supported single-atom catalysts for reactions in which the dissociation of water plays an important role, such as the water-gas shift reaction. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  10. MEGAHIT: an ultra-fast single-node solution for large and complex metagenomics assembly via succinct de Bruijn graph.

    Science.gov (United States)

    Li, Dinghua; Liu, Chi-Man; Luo, Ruibang; Sadakane, Kunihiko; Lam, Tak-Wah

    2015-05-15

    MEGAHIT is a NGS de novo assembler for assembling large and complex metagenomics data in a time- and cost-efficient manner. It finished assembling a soil metagenomics dataset with 252 Gbps in 44.1 and 99.6 h on a single computing node with and without a graphics processing unit, respectively. MEGAHIT assembles the data as a whole, i.e. no pre-processing like partitioning and normalization was needed. When compared with previous methods on assembling the soil data, MEGAHIT generated a three-time larger assembly, with longer contig N50 and average contig length; furthermore, 55.8% of the reads were aligned to the assembly, giving a fourfold improvement. © The Author 2015. Published by Oxford University Press. All rights reserved. For Permissions, please e-mail: journals.permissions@oup.com.

  11. Interaction between N-fertilizer and water availability on borer-rot complex in sugarcane

    Directory of Open Access Journals (Sweden)

    Luiz Eduardo da Rocha Pannuti

    2015-03-01

    Full Text Available This study aimed to evaluate the effects of nitrogen availability in fertigation and rainfed management, as well as their interactions with the incidence of and damage caused by D. saccharalis and red rot in sugarcane. The experiment consisted of four treatments (0 and 150 kg ha–1 of N-fertilizer with irrigation; 0 and 150 kg ha–1 of N-fertilizer in rainfed management in a randomized complete block design with four replications. The evaluated parameters were the number of holes and internodes with red rot per meter of cultivation, stalk yield and sugar content. In the laboratory (T = 25 ± 2 °C; R.H. = 70 ± 10%: 12:12-L:D, we evaluated the attractiveness and consumption of fragments of stalks from the different treatments for fourth instar larvae through choice and no-choice tests in a randomized complete block design with ten replications. Nitrogen fertilization via irrigation has favorable effects on borer-rot complex and leads to higher gains in stalk and sugar yields when compared to rainfed management. The increments of stalk and sugar yields due to nitrogen fertilization compensates for the increase in borer-rot complex infestation. In laboratory tests, D. saccharalis larvae were similarly attracted to all treatments regardless of the doses of N-fertilizer or the water regimes evaluated. However, fragments of sugarcane stalks produced with nitrogen fertilization were consumed more by D. saccharalis in both water regimes.

  12. Nuclear co-generation desalination complex with VK-300 simplified boiling-water reactor

    International Nuclear Information System (INIS)

    Kuznetsov, Yury

    2008-01-01

    With regard for the global-scale development of desalination technologies and the stable growth demand for them, Russia also takes an active part in the development of these technologies. Two major aspects play a special role here: they are providing the desalination process with power and introducing new materials capable to make the production of fresh water cheaper and raise the technical reliability of desalination units. The report considers a simplified passive boiling water reactor VK-300 based Nuclear Desalination Complex (NDC) with multi-stage evaporation distillation desalination units (MED) with horizontal-tube film evaporators. This is the effective NDC structure allowing the use of turbine steam extractions for heat supply (200-400 Gcal/h) to the desalination system producing high-quality distillate. As it provides with thermal energy a desalination complex with the capacity of 300.000 m 3 /day, a nuclear plant consisting of two VK-300 power units allows production of distillate with the cost of 0.58 dollars/m 3 . In this case, the electricity supply to the power system is 357 MW(e). The electricity cost is 0.029 dollars/kWh. (author)

  13. Single particle ICP-MS characterization of titanium dioxide, silver, and gold nanoparticles during drinking water treatment.

    Science.gov (United States)

    Donovan, Ariel R; Adams, Craig D; Ma, Yinfa; Stephan, Chady; Eichholz, Todd; Shi, Honglan

    2016-02-01

    One of the most direct means for human exposure to nanoparticles (NPs) released into the environment is drinking water. Therefore, it is critical to understand the occurrence and fate of NPs in drinking water systems. The objectives of this study were to develop rapid and reliable analytical methods and apply them to investigate the fate and transportation of NPs during drinking water treatments. Rapid single particle ICP-MS (SP-ICP-MS) methods were developed to characterize and quantify titanium-containing, titanium dioxide, silver, and gold NP concentration, size, size distribution, and dissolved metal element concentration in surface water and treated drinking water. The effectiveness of conventional drinking water treatments (including lime softening, alum coagulation, filtration, and disinfection) to remove NPs from surface water was evaluated using six-gang stirrer jar test simulations. The selected NPs were nearly completely (97 ± 3%) removed after lime softening and alum coagulation/activated carbon adsorption treatments. Additionally, source and drinking waters from three large drinking water treatment facilities utilizing similar treatments with the simulation test were collected and analyzed by the SP-ICP-MS methods. Ti-containing particles and dissolved Ti were present in the river water samples, but Ag and Au were not present. Treatments used at each drinking water treatment facility effectively removed over 93% of the Ti-containing particles and dissolved Ti from the source water. Copyright © 2015 Elsevier Ltd. All rights reserved.

  14. Hiding the Complexity: Building a Distributed ATLAS Tier-2 with a Single Resource Interface using ARC Middleware

    International Nuclear Information System (INIS)

    Purdie, S; Stewart, G; Skipsey, S; Washbrook, A; Bhimji, W; Filipcic, A; Kenyon, M

    2011-01-01

    Since their inception, Grids for high energy physics have found management of data to be the most challenging aspect of operations. This problem has generally been tackled by the experiment's data management framework controlling in fine detail the distribution of data around the grid and the careful brokering of jobs to sites with co-located data. This approach, however, presents experiments with a difficult and complex system to manage as well as introducing a rigidity into the framework which is very far from the original conception of the grid. In this paper we describe how the ScotGrid distributed Tier-2, which has sites in Glasgow, Edinburgh and Durham, was presented to ATLAS as a single, unified resource using the ARC middleware stack. In this model the ScotGrid 'data store' is hosted at Glasgow and presented as a single ATLAS storage resource. As jobs are taken from the ATLAS PanDA framework, they are dispatched to the computing cluster with the fastest response time. An ARC compute element at each site then asynchronously stages the data from the data store into a local cache hosted at each site. The job is then launched in the batch system and accesses data locally. We discuss the merits of this system compared to other operational models and consider, from the point of view of the resource providers (sites), and from the resource consumers (experiments); and consider issues involved in transitions to this model.

  15. Deciphering complex dynamics of water counteraction around secondary structural elements of allosteric protein complex: Case study of SAP-SLAM system in signal transduction cascade

    Science.gov (United States)

    Samanta, Sudipta; Mukherjee, Sanchita

    2018-01-01

    The first hydration shell of a protein exhibits heterogeneous behavior owing to several attributes, majorly local polarity and structural flexibility as revealed by solvation dynamics of secondary structural elements. We attempt to recognize the change in complex water counteraction generated due to substantial alteration in flexibility during protein complex formation. The investigation is carried out with the signaling lymphocytic activation molecule (SLAM) family of receptors, expressed by an array of immune cells, and interacting with SLAM-associated protein (SAP), composed of one SH2 domain. All atom molecular dynamics simulations are employed to the aqueous solutions of free SAP and SLAM-peptide bound SAP. We observed that water dynamics around different secondary structural elements became highly affected as well as nicely correlated with the SLAM-peptide induced change in structural rigidity obtained by thermodynamic quantification. A few instances of contradictory dynamic features of water to the change in structural flexibility are explained by means of occluded polar residues by the peptide. For βD, EFloop, and BGloop, both structural flexibility and solvent accessibility of the residues confirm the obvious contribution. Most importantly, we have quantified enhanced restriction in water dynamics around the second Fyn-binding site of the SAP due to SAP-SLAM complexation, even prior to the presence of Fyn. This observation leads to a novel argument that SLAM induced more restricted water molecules could offer more water entropic contribution during the subsequent Fyn binding and provide enhanced stability to the SAP-Fyn complex in the signaling cascade. Finally, SLAM induced water counteraction around the second binding site of the SAP sheds light on the allosteric property of the SAP, which becomes an integral part of the underlying signal transduction mechanism.

  16. Deciphering complex dynamics of water counteraction around secondary structural elements of allosteric protein complex: Case study of SAP-SLAM system in signal transduction cascade.

    Science.gov (United States)

    Samanta, Sudipta; Mukherjee, Sanchita

    2018-01-28

    The first hydration shell of a protein exhibits heterogeneous behavior owing to several attributes, majorly local polarity and structural flexibility as revealed by solvation dynamics of secondary structural elements. We attempt to recognize the change in complex water counteraction generated due to substantial alteration in flexibility during protein complex formation. The investigation is carried out with the signaling lymphocytic activation molecule (SLAM) family of receptors, expressed by an array of immune cells, and interacting with SLAM-associated protein (SAP), composed of one SH2 domain. All atom molecular dynamics simulations are employed to the aqueous solutions of free SAP and SLAM-peptide bound SAP. We observed that water dynamics around different secondary structural elements became highly affected as well as nicely correlated with the SLAM-peptide induced change in structural rigidity obtained by thermodynamic quantification. A few instances of contradictory dynamic features of water to the change in structural flexibility are explained by means of occluded polar residues by the peptide. For βD, EFloop, and BGloop, both structural flexibility and solvent accessibility of the residues confirm the obvious contribution. Most importantly, we have quantified enhanced restriction in water dynamics around the second Fyn-binding site of the SAP due to SAP-SLAM complexation, even prior to the presence of Fyn. This observation leads to a novel argument that SLAM induced more restricted water molecules could offer more water entropic contribution during the subsequent Fyn binding and provide enhanced stability to the SAP-Fyn complex in the signaling cascade. Finally, SLAM induced water counteraction around the second binding site of the SAP sheds light on the allosteric property of the SAP, which becomes an integral part of the underlying signal transduction mechanism.

  17. Illuminant direction estimation for a single image based on local region complexity analysis and average gray value.

    Science.gov (United States)

    Yi, Jizheng; Mao, Xia; Chen, Lijiang; Xue, Yuli; Compare, Angelo

    2014-01-10

    Illuminant direction estimation is an important research issue in the field of image processing. Due to low cost for getting texture information from a single image, it is worthwhile to estimate illuminant direction by employing scenario texture information. This paper proposes a novel computation method to estimate illuminant direction on both color outdoor images and the extended Yale face database B. In our paper, the luminance component is separated from the resized YCbCr image and its edges are detected with the Canny edge detector. Then, we divide the binary edge image into 16 local regions and calculate the edge level percentage in each of them. Afterward, we use the edge level percentage to analyze the complexity of each local region included in the luminance component. Finally, according to the error function between the measured intensity and the calculated intensity, and the constraint function for an infinite light source model, we calculate the illuminant directions of the luminance component's three local regions, which meet the requirements of lower complexity and larger average gray value, and synthesize them as the final illuminant direction. Unlike previous works, the proposed method requires neither all of the information of the image nor the texture that is included in the training set. Experimental results show that the proposed method works better at the correct rate and execution time than the existing ones.

  18. Water oxidation with molecularly defined iridium complexes: insights into homogeneous versus heterogeneous catalysis.

    Science.gov (United States)

    Junge, Henrik; Marquet, Nicolas; Kammer, Anja; Denurra, Stefania; Bauer, Matthias; Wohlrab, Sebastian; Gärtner, Felix; Pohl, Marga-Martina; Spannenberg, Anke; Gladiali, Serafino; Beller, Matthias

    2012-10-01

    Molecularly defined Ir complexes and different samples of supported IrO(2) nanoparticles have been tested and compared in the catalytic water oxidation with cerium ammonium nitrate (CAN) as the oxidant. By comparing the activity of nano-scaled supported IrO(2) particles to the one of organometallic complexes it is shown that the overall activity of the homogeneous Ir precursors is defined by both the formation of the homogeneous active species and its conversion to Ir(IV)-oxo nanoparticles. In the first phase of the reaction the activity is dominated by the homogeneous active species. With increasing reaction time, the influence of nano-sized Ir-oxo particles becomes more evident. Notably, the different conversion rates of the homogeneous precursor into the active species as well as the conversion into Ir-oxo nanoparticles and the different particle sizes have a significant influence on the overall activity. In addition to the homogeneous systems, IrO(2)@MCM-41 has also been synthesized, which contains stabilized nanoparticles of between 1 and 3 nm in size. This latter system shows a similar activity to IrCl(3)⋅xH(2)O and complexes 4 and 5. Mechanistic insights were obtained by in situ X-ray absorption spectroscopy and scanning transmission electron microscopy. Copyright © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  19. Water-soluble molecular capsule for the complexation of cesium and thallium cations.

    Science.gov (United States)

    Brotin, Thierry; Cavagnat, Dominique; Berthault, Patrick; Montserret, Roland; Buffeteau, Thierry

    2012-09-06

    Binding properties of cesium and thallium cations by an enantiopure cryptophane derivative PP-1 have been investigated in water under basic conditions. The binding process has been evidenced using electronic circular dichroism (ECD), and binding constants of the Cs(+)@PP-1 and Tl(+)@PP-1 complexes have been determined from isothermal titration calorimetry (ITC) experiments in LiOH/H(2)O, NaOH/H(2)O, and KOH/H(2)O solutions. In addition, Tl(+)@PP-1 complex has been characterized for the first time by (205)Tl NMR spectroscopy. Cryptophane 1 exhibits an exceptionally high affinity for thallium and cesium cations in a large range of experimental conditions (nature, concentration of the counterion, and temperature). For example, binding constants as high as 2.9 × 10(9) M(-1) and 5.3 × 10(8) M(-1) have been measured by ITC at 298 K in NaOH/H(2)O (0.1 M) solution, for the Tl(+)@PP-1 and Cs(+)@PP-1 complexes, respectively. The high affinity of cryptophane 1 for Cs(+) and Tl(+) cations is preserved at higher LiOH, NaOH, and KOH concentrations and under extreme basic conditions, revealing the stability and the great selectivity of this supramolecular system toward Li(+), Na(+), and K(+) cations.

  20. One-step electrochemical deposition of Schiff base cobalt complex as effective water oxidation catalyst

    Science.gov (United States)

    Huang, Binbin; Wang, Yan; Zhan, Shuzhong; Ye, Jianshan

    2017-02-01

    Schiff base metal complexes have been applied in many fields, especially, a potential homogeneous catalyst for water splitting. However, the high overpotential, time consumed synthesis process and complicated working condition largely limit their application. In the present work, a one-step approach to fabricate Schiff base cobalt complex modified electrode is developed. Microrod clusters (MRC) and rough spherical particles (RSP) can be obtained on the ITO electrode through different electrochemical deposition condition. Both of the MRC and RSP present favorable activity for oxygen evolution reaction (OER) compared to the commercial Co3O4, taking an overpotential of 650 mV and 450 mV to drive appreciable catalytic current respectively. The highly active and stable RSP shows a Tafel plot of 84 mV dec-1 and negligible decrease of the current density for 12 h bulk electrolysis. The synthesis strategy of effective and stable catalyst in this work provide a simple method to fabricate heterogeneous OER catalyst with Schiff base metal complex.

  1. Photosensitized reduction of water to hydrogen using human serum albumin complexed with zinc-protoporphyrin IX.

    Science.gov (United States)

    Komatsu, Teruyuki; Wang, Rong-Min; Zunszain, Patricia A; Curry, Stephen; Tsuchida, Eishun

    2006-12-20

    We present the photophysical properties of complexes of recombinant human serum albumin (rHSA) with Zn(II)-protoporphyrin IX (ZnPP) and their activities in the photosensitized reduction of water to hydrogen (H2) using methyl viologen (MV2+) as an electron relay. The ZnPP is bound in subdomain IB of wild-type rHSA [rHSA(wt] by an axial coordination of Tyr-161 and, in the rHSA(I142H/Y161L) mutant [rHSA(His], by a His-142 coordination. Both the rHSA(wt)-ZnPP and rHSA(His)-ZnPP complexes showed a long-lived photoexcited triplet state with lifetimes (tauT) of 11 and 2.5 ms, respectively. The accommodation of ZnPP into the protein matrix efficiently eliminated the collisional triplet self-quenching process. The addition of a water-soluble electron acceptor, MV2+, resulted in a significant decrease in the triplet lifetime. The transition absorption spectrum revealed the oxidative quenching of rHSA-3ZnPP* by MV2+. The quenching rate constant (kq) and backward electron transfer rate constant (kb) were determined to be 1.4 x 10(7) and 4.7 x 10(8) M(-1) s(-1) for rHSA(wt)-ZnPP. In the presence of the colloidal PVA-Pt as a catalyst and triethanolamine (TEOA) as a sacrificial electron donor, the photosensitized reduction of water to H2 takes place. The efficiency of the photoproduction of H2 was greater than that of the system using the well-known organic chromophore, tetrakis(1-methylpyridinium-4-yl)porphinatozinc(II) (ZnTMPyP4+), under the same conditions.

  2. Combination of binaural and harmonic masking release effects in the detection of a single component in complex tones.

    Science.gov (United States)

    Klein-Hennig, Martin; Dietz, Mathias; Hohmann, Volker

    2018-03-01

    Both harmonic and binaural signal properties are relevant for auditory processing. To investigate how these cues combine in the auditory system, detection thresholds for an 800-Hz tone masked by a diotic (i.e., identical between the ears) harmonic complex tone were measured in six normal-hearing subjects. The target tone was presented either diotically or with an interaural phase difference (IPD) of 180° and in either harmonic or "mistuned" relationship to the diotic masker. Three different maskers were used, a resolved and an unresolved complex tone (fundamental frequency: 160 and 40 Hz) with four components below and above the target frequency and a broadband unresolved complex tone with 12 additional components. The target IPD provided release from masking in most masker conditions, whereas mistuning led to a significant release from masking only in the diotic conditions with the resolved and the narrowband unresolved maskers. A significant effect of mistuning was neither found in the diotic condition with the wideband unresolved masker nor in any of the dichotic conditions. An auditory model with a single analysis frequency band and different binaural processing schemes was employed to predict the data of the unresolved masker conditions. Sensitivity to modulation cues was achieved by including an auditory-motivated modulation filter in the processing pathway. The predictions of the diotic data were in line with the experimental results and literature data in the narrowband condition, but not in the broadband condition, suggesting that across-frequency processing is involved in processing modulation information. The experimental and model results in the dichotic conditions show that the binaural processor cannot exploit modulation information in binaurally unmasked conditions. Copyright © 2017 Elsevier B.V. All rights reserved.

  3. Characterization of Water Coordination to Ferrous Nitrosyl Complexes with fac-N2O, cis-N2O2, and N2O3 Donor Ligands.

    Science.gov (United States)

    McCracken, John; Cappillino, Patrick J; McNally, Joshua S; Krzyaniak, Matthew D; Howart, Michael; Tarves, Paul C; Caradonna, John P

    2015-07-06

    Electron paramagnetic resonance (EPR) experiments were done on a series of S = (3)/2 ferrous nitrosyl model complexes prepared with chelating ligands that mimic the 2-His-1-carboxylate facial triad iron binding motif of the mononuclear nonheme iron oxidases. These complexes formed a comparative family, {FeNO}(7)(N2Ox)(H2O)3-x with x = 1-3, where the labile coordination sites for the binding of NO and solvent water were fac for x = 1 and cis for x = 2. The continuous-wave EPR spectra of these three complexes were typical of high-spin S = (3)/2 transition-metal ions with resonances near g = 4 and 2. Orientation-selective hyperfine sublevel correlation (HYSCORE) spectra revealed cross peaks arising from the protons of coordinated water in a clean spectral window from g = 3.0 to 2.3. These cross peaks were absent for the {FeNO}(7)(N2O3) complex. HYSCORE spectra were analyzed using a straightforward model for defining the spin Hamiltonian parameters of bound water and showed that, for the {FeNO}(7)(N2O2)(H2O) complex, a single water conformer with an isotropic hyperfine coupling, Aiso = 0.0 ± 0.3 MHz, and a dipolar coupling of T = 4.8 ± 0.2 MHz could account for the data. For the {FeNO}(7)(N2O)(H2O)2 complex, the HYSCORE cross peaks assigned to coordinated water showed more frequency dispersion and were analyzed with discrete orientations and hyperfine couplings for the two water molecules that accounted for the observed orientation-selective contour shapes. The use of three-pulse electron spin echo envelope modulation (ESEEM) data to quantify the number of water ligands coordinated to the {FeNO}(7) centers was explored. For this aspect of the study, HYSCORE spectra were important for defining a spectral window where empirical integration of ESEEM spectra would be the most accurate.

  4. Understanding complexities in coupled dynamics of human-water and food security

    Science.gov (United States)

    Usmani, M.; Kondal, A.; Lin, L.; Colwell, R. R.; Jutla, A.

    2017-12-01

    Traditional premise of food security is associated with satisfying human hunger by providing sufficient calories to population. Water is the key variable associated with the growth of crops, which is then used as a metric of success for abundance of food across globe. The current framework often negates complex coupled interaction between availability of food nutrients and human well-being (such as productivity, work efficiency, low birth weight, physical and mental growth). Our analysis suggests that 1 in 3 humans suffer from malnutrition across the globe. In last five decades, most of the countries have a decreasing availability trend in at least one of the twenty-three essential food nutrients required for human well-being. We argue that food security can only be achieved if information on use of water for crops and consumption of food must include availability of nutrients for humans. Here, we propose a new concept of "consumptive nutrients" that include constant feedback mechanism between water-human and societal processes- essential for growth, distribution and consumption of food nutrients. Using Ethiopia as a signature rain-fed agricultural region, we will show how decreasing precipitation has led to an increase in crop productivity, but decreased availability of nutrients for humans. This in turn has destabilizing impact on overall regional economy. We will demonstrate why inclusion of nutrients must be a part of discussion for ensuring food security to human population.

  5. Advantages of conducting in-situ U-Pb age dating of multiple U-bearing minerals from a single complex: Case in point - the Oka Carbonatite Complex

    Science.gov (United States)

    Chen, W.; Simonetti, A.

    2012-12-01

    sample. The niocalite for a carbonatite sample Oka153 defines a bimodal age distribution, with weighted average 206Pb/238U ages of 110.1 ±5.0 and 133.2 ±6.1 Ma. Apatite from the same sample also records a similar bimodal age distribution of 111.4 ±2.8 and 126.9 ±1.8 Ma. The combined in situ U-Pb dating results for apatite, pervoskite, niocalite from Oka clearly support a protracted history of magmatic activity (~30 Myr) for this carbonatite complex. Of importance, the U-Pb results from this study clearly indicate the significance of conducting a thorough geochronological investigation rather than defining the age of any one alkaline complex solely on the basis of a single radiometric age determination.

  6. Exergy analysis of an experimental single-stage heat transformer operating with single water/lithium bromide and using additives (1-octanol and 2-ethyl-1-hexanol)

    International Nuclear Information System (INIS)

    Rivera, W.; Martinez, H.; Cerezo, J.; Romero, R.J.; Cardoso, M.J.

    2011-01-01

    Second law of Thermodynamics has been used to analyze the performance of an experimental single-stage heat transformer operating with the water/lithium bromide as single working pair and subsequently, using 1-octanol and 2-ethyl-1-hexanol as additives. Additives have been used in order to increase the heat transfer in the absorber and generator decreasing their irreversibilities. The enthalpy-based coefficients of performance (COP), external coefficients of performance (COP EXT ), exergy-based coefficients of performance (ECOP) and the irreversibilities of the equipment components were calculated for the main operating temperatures of the system. The results showed that for absorber temperatures between 84 o C and 88 o C the highest COP, COP EXT , and ECOP are obtained with the use of the 2-ethyl-1-hexanol (400 parts per million) additive, reaching values up to 0.49, 0.40 and 0.43, respectively. The lowest coefficients of performance and highest irreversibilities were obtained by using the single water/lithium bromide mixture. Analysing the irreversibilities in each one of the main components of the system, it was found that 2-ethyl-1-hexanol decreases considerably the irreversibility in the absorber then increasing the efficiency of this component and hence of the entire equipment. - Highlights: → An exergy analysis has been used to analyze an experimental heat transformer. → The system operated with single water/lithium bromide and then adding two additives. → The additives were 1-octanol and 2-ethyl-1-hexanol. → The 2-ethyl-1-hexanol additive reduced the system irreversibilities. → The highest coefficients of performance were obtained with the 2-ethyl-1-hexanol additive.

  7. TBP assisted uranyl extraction from water to water/organic interface to organic phase: molecular dynamics of uranyl complex with water, acid and TBP

    International Nuclear Information System (INIS)

    Sahu, P.; Ali, Sk. M.; Shenoy, K.T.

    2016-01-01

    Reprocessing of the used fuel, not only diminishes the volume and toxicity of high level waste but is also required to produce the new fuel for nuclear reactors. It has been observed that the extraction of uranyl ions from dissolver solution to the organic phase is influenced by co extraction of other species, such as water and nitric acid and it is assumed that the presence of water or acid droplets in the organic phase intensifies the coordination mechanism of TBP. Present study is dedicated to revisit the molecular process of uranyl extraction from aqueous phase to organic phase, using molecular dynamic (MD) simulations. Here, we consider the biphasic systems to gain insights into the characteristics of the interface and humidity of organic phase under different acidic and neutral conditions. The consequences regarding the interfacial landscape, in the extraction process are considered by comparing the MD results of interfacial systems with various TBP and acid concentration. Further, the importance of charge transferability during uranyl-TBP complexation have been investigated with NO 3 - counter ions. Overall, this study aims at improving the description of molecular composition of various species and the structure of interface, in order to better understand the molecular-level complexation reaction occurring at the interface in different neutral and acidic environment

  8. Influence of photo- and thermal bleaching on pre-irradiation low water peak single mode fibers

    Science.gov (United States)

    Yin, Jianchong; Wen, Jianxiang; Luo, Wenyun; Xiao, Zhongyin; Chen, Zhenyi; Wang, Tingyun

    2011-12-01

    Reducing the radiation-induced transmission loss in low water peak single mode fiber (LWP SMF) has been investigated by using photo-bleaching method with 980nm pump light source and using thermal-bleaching method with temperature control system. The results show that the radiation-induced loss of pre-irradiation optical fiber can be reduced effectively with the help of photo-bleaching or thermal-bleaching. Although the effort of photo-bleaching is not as significant as thermal-bleaching, by using photo-bleaching method, the loss of fiber caused by radiation-induced defects can be reduced best up to 49% at 1310nm and 28% at 1550nm in low pre-irradiation condition, the coating of the fiber are not destroyed, and the rehabilitating time is just several hours, while self-annealing usually costs months' time. What's more, the typical high power LASER for photo-bleaching can be 980nm pump Laser Diode, which is very accessible.

  9. Temporary Anion States of Ethene Interacting with Single Molecules of Methane, Ethane, and Water.

    Science.gov (United States)

    Sommerfeld, Thomas; Melugin, Joshua B; Ehara, Masahiro

    2018-03-08

    When an excess electron is added into the π* orbital of ethene, the resulting anion decays by electron autodetachment; that is, it represents an electronic state referred to as a temporary anion or resonance state. Here, the influence of a cluster environment on the energy and lifetime of this state is investigated. The clusters considered are ethene···CH 4 , ethene···C 2 H 6 , and ethene···H 2 O. Most of these clusters are systematically constructed so that the solvent interacts with the π system in a specific way, and are thus by construction not minima with respect to all intermolecular degrees of freedom. However, for water, in addition, a minimal energy structure is examined. Systematic variation of the solvent and solvation geometry allows us to identify trends regarding effects due to polarizability, excluded volume, and polarity of the solvent molecules. The resonance parameters of ethene and all temporary cluster anions are computed with the symmetry-adapted cluster-configuration interaction electronic structure method in combination with a complex absorbing potential. This method is well-established for small to intermediate sized molecules. In addition to the study of the solvation effects themselves, the question of how many basis functions are needed on the closed-shell solvating unit is examined.

  10. Water Accounting Plus (WA+) – a water accounting procedure for complex river basins based on satellite measurements

    NARCIS (Netherlands)

    Karimi, P.; Bastiaanssen, W.G.M.; Molden, D.

    2013-01-01

    Coping with water scarcity and growing competition for water among different sectors requires proper water management strategies and decision processes. A pre-requisite is a clear understanding of the basin hydrological processes, manageable and unmanageable water flows, the interaction with land

  11. Controlled synthesis of titania using water-soluble titanium complexes: A review

    Science.gov (United States)

    Truong, Quang Duc; Dien, Luong Xuan; Vo, Dai-Viet N.; Le, Thanh Son

    2017-07-01

    The development of human society has led to the increase in energy and resources consumption as well as the arising problems of environmental damage and the toxicity to the human health. The development of novel synthesis method which tolerates utilization of toxic solvents and chemicals would fulfill the demand of the society for safer, softer, and environmental friendly technologies. For the past decades, a remarkable progress has been attained in the development of new water-soluble titanium complexes (WSTC) and their use for the synthesis of nanocrystalline titanium dioxide materials by aqueous solution-based approaches. The progress of synthesis of nanocrystalline titanium dioxide using such WSTCs is reviewed in this work. The key structural features responsible for the successfully controlled synthesis of TiO2 are discussed to provide guidelines for the morphology-controlled synthesis. Finally, this review ends with a summary and some perspectives on the challenges as well as new directions in this fascinating research.

  12. A water-soluble and highly phosphorescent cyclometallated iridium complex with versatile sensing capability.

    Science.gov (United States)

    Yang, Zhen; Zhao, Yuan; Wang, Chan; Song, Qijun; Pang, Qingfeng

    2017-05-01

    A water-soluble and highly phosphorescent cyclometallated iridium complex [(pq) 2 Ir(bpy-COOK)] + Cl - (where pq=2-phenylquinoline, bpy-COOK= potassium 2,2'-bipyridine-4,4'-dicarboxylate) (Ir) has been synthesized and characterized. Its phosphorescence can be sensitively and selectively quenched by tryptophan through a photoinduced electron-transfer (PET) process. Furthermore, the phosphorescence of Ir is drastically increased upon binding with bovine serum albumin (BSA), and the enhanced signal is effectively quenched in the presence of Cu 2+ . Thus, Ir can be used as a multifunctional chemosensor for tryptophan, BSA, and Cu 2+ determination as well as for cell imaging. Copyright © 2017 Elsevier B.V. All rights reserved.

  13. Stability of the barium–benzo-15-crown-5 complex in nitrobenzene saturated with water

    Directory of Open Access Journals (Sweden)

    E. MAKRLÍK

    2006-11-01

    Full Text Available From extraction experiments and g-activity measurements, the exchange extraction constant corresponding to the equilibrium Ba2+(aq + SrL22+(nb D BaL22+(nb + Sr2+(aq occurring in the two-phase water–nitrobenzene system (L =benzo-15-crown-5; aq = aqueous phase, nb = nitrobenzene phase was evaluated as log Kex (Ba2+, SrL22+ = 0.3 ± 0.1. Furthermore, the stability constant of the benzo-15-crown-5–barium complex in nitrobenzene saturated with water was calculated for the temperature of 25 °C: log bnb (BaL22+=13.3±0.1.

  14. Complex dielectric permittivity and dielectric relaxation of heavy water along its curve of existence

    Energy Technology Data Exchange (ETDEWEB)

    Nabokov, O.A.; Lyubimov, Yu.A.

    1985-10-01

    The authors previously studied the complex dielectric permittivity of ordinary water at 70-200/sup 0/C. Similar measurements were performed in this work for D/sub 2/O by incomplete filling of a microwave resonator at a frequency of about 9.3 GHz. Distilled 99.8% D/sub 2/O was used. For D/sub 2/O, the value of tau/sub D/T/eta (where eta is the viscosity) increases with increasing temperature, so that at 140/sup 0/C its change goes beyond the limits of error of the measurement of tau/sub D/ and eta. The gradual increase in tau/sub D/T/eta and tau/sub D/D with temperature indicates weakening of the interaction between orientation and translation movements of the liquid D/sub 2/O molecules with increasing temperature. 11 references, 1 figure.

  15. Cytological maps of lampbrush chromosomes of European water frogs (Pelophylax esculentus complex) from the Eastern Ukraine

    Science.gov (United States)

    2013-01-01

    Background Hybridogenesis (hemiclonal inheritance) is a kind of clonal reproduction in which hybrids between parental species are reproduced by crossing with one of the parental species. European water frogs (Pelophylax esculentus complex) represent an appropriate model for studying interspecies hybridization, processes of hemiclonal inheritance and polyploidization. P. esculentus complex consists of two parental species, P. ridibundus (the lake frog) and P. lessonae (the pool frog), and their hybridogenetic hybrid – P. esculentus (the edible frog). Parental and hybrid frogs can reproduce syntopically and form hemiclonal population systems. For studying mechanisms underlying the maintenance of water frog population systems it is required to characterize the karyotypes transmitted in gametes of parental and different hybrid animals of both sexes. Results In order to obtain an instrument for characterization of oocyte karyotypes in hybrid female frogs, we constructed cytological maps of lampbrush chromosomes from oocytes of both parental species originating in Eastern Ukraine. We further identified certain molecular components of chromosomal marker structures and mapped coilin-rich spheres and granules, chromosome associated nucleoli and special loops accumulating splicing factors. We recorded the dissimilarities between P. ridibundus and P. lessonae lampbrush chromosomes in the length of orthologous chromosomes, number and location of marker structures and interstitial (TTAGGG)n-repeat sites as well as activity of nucleolus organizer. Satellite repeat RrS1 was mapped in centromere regions of lampbrush chromosomes of the both species. Additionally, we discovered transcripts of RrS1 repeat in oocytes of P. ridibundus and P. lessonae. Moreover, G-rich transcripts of telomere repeat were revealed in association with terminal regions of P. ridibundus and P. lessonae lampbrush chromosomes. Conclusions The constructed cytological maps of lampbrush chromosomes of P

  16. Water adsorption on non polar ZnO surfaces: from single molecules to multilayers

    Science.gov (United States)

    Kenmoe, Stephane; Biedermann, P. Ulrich

    2015-03-01

    The interface between water and ZnO plays an important role in many domains of technological relevance. Following the vital role of adsorbed water on substrate properties and the fascinating properties of interfacial water, there is a great interest in characterizing this interface. We use DFT to study the possible aggregation regimes that can form on the ZnO non-polar low-index (1010) and (1120) surfaces. We study the adsorption of water monomers, small water clusters like water dimers, water chains, ladder-like water structures, water thin films and water multilayers. Based on this, trends in binding energy as well as the binding mechanisms are analyzed to understand the driving forces and the nature of the fundamental interactions that stabilize the adsorbed layers.

  17. Single-Site Active Cobalt-Based Photocatalyst with a Long Carrier Lifetime for Spontaneous Overall Water Splitting.

    Science.gov (United States)

    Liu, Wei; Cao, Linlin; Cheng, Weiren; Cao, Yuanjie; Liu, Xiaokang; Zhang, Wei; Mou, Xiaoli; Jin, Lili; Zheng, Xusheng; Che, Wei; Liu, Qinghua; Yao, Tao; Wei, Shiqiang

    2017-08-01

    An active and stable photocatalyst to directly split water is desirable for solar-energy conversion. However, it is difficult to accomplish overall water splitting without sacrificial electron donors. Herein, we demonstrate a strategy via constructing a single site to simultaneously promote charge separation and catalytic activity for robust overall water splitting. A single Co 1 -P 4 site confined on g-C 3 N 4 nanosheets was prepared by a facile phosphidation method, and identified by electron microscopy and X-ray absorption spectroscopy. This coordinatively unsaturated Co site can effectively suppress charge recombination and prolong carrier lifetime by about 20 times relative to pristine g-C 3 N 4 , and boost water molecular adsorption and activation for oxygen evolution. This single-site photocatalyst exhibits steady and high water splitting activity with H 2 evolution rate up to 410.3 μmol h -1  g -1 , and quantum efficiency as high as 2.2 % at 500 nm. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  18. Microwave Spectrum of Hydrogen Bonded HEXAFLUOROISOPROPANOL•••WATER Complex

    Science.gov (United States)

    Shahi, Abhishek; Arunan, Elangannan

    2014-06-01

    Stabilizing α-helical structure of protein and dissolving a hard to dissolve polymer, polythene terphthalete, are some of the unique properties of the organic solvent Hexafluoroisopropanol (HFIP). After determining the complete microwave spectrum of HFIP monomer, we have recorded the spectrum of HFIP***H_2O complex. Ab initio calculations were used to optimize three different possible structures. The global minimum, structure 1, had HFIP as proton donor. Another promising structure, Structure 2, has been obtained from a molecular dynamic study. A total of 46 observed lines have been fitted well for obtaining the rotational and distortion constants within experimental uncertainty. The observed rotational constants are A = 1134.53898(77) MHz, B = 989.67594(44) MHz and C = 705.26602(20) MHz. Interestingly, the rotational constants of structure 1, structure 2 and experiments were very close. Experimentally observed distortion constants were close to structure 1. b-type transitions were stronger than c-type which is also consistent with the calculated dipole moment components of structure 1. Calculations predict a non-zero a-dipole moment but experimentally a-type transitions were absent. Microwave spectra of two of the deuterium isotopologues of this complex i.e. HFIP***D_2O (30 transitions) and HFIP***HOD (33 transitions) have been also observed. Search for other isotopologues are in progress. To characterize the nature of hydrogen bonding, Atoms in Molecules and Natural Bond Orbital theoretical analysis have been done. Experimental structure and these theoretical analyses indicate that the hydrogen bonding in HFIP***H_2O complex is stronger than that in water dimer. A. Shahi and E. Arunan, Talk number RK16, 68th International Symposium on Molecular Spectroscopy 2013, Ohio, USA. Yamaguchi, T.; Imura, S.; Kai, T.; Yoshida, K. Zeitschrift für Naturforsch. A 2013, 68a, 145.

  19. Rotational Spectrum of the Methyl Salicylate-Water Complex: the Missing Conformer and the Tunneling Motions

    Science.gov (United States)

    Ghosh, Supriya; Thomas, Javix; Xu, Yunjie; Jäger, Wolfgang

    2015-06-01

    Methyl salicylate is a naturally occurring organic ester produced by wintergreen and other plants. It is also found in many over-the-counter remedies, such as muscle ache creams. The rotational spectrum of the methyl salicylate monomer was reported previously, where the most stable, dominant conformer was identified. The methyl salicylate-water complex was first studied using fluorescence-detected infrared spectroscopy; only one monohydrate conformer was found in that work. In the present study, we employed both broadband chirped and cavity based Fourier transform microwave spectroscopy to examine the competition between intra- and intermolecular hydrogen-bonding interactions and possible large amplitude motions associated with the methyl group and the water subunit. In contrast to the previous infrared study, two monohydrate conformers were identified, with carbonyl O or hydroxyl O as the hydrogen bond acceptors. Detailed analyses of the observed hyperfine structures will be presented, as well as our efforts to extend the study to larger methyl salicylate hydration clusters. S. Melandri, B. M. Giuliano, A. Maris, L. B. Favero, P. Ottaviani, B. Velino, W. Caminati, J. Phys. Chem. A. 2007, 111, 9076. A. Mitsuzuka, A. Fujii, T. Ebata, N. Mikami, J. Phys. Chem. A 1998, 102, 9779.

  20. Base-enhanced catalytic water oxidation by a carboxylate–bipyridine Ru(II) complex

    Energy Technology Data Exchange (ETDEWEB)

    Song, Na [Univ. of North Carolina, Chapel Hill, NC (United States). Dept. of Chemistry; Brookhaven National Lab. (BNL), Upton, NY (United States); Concepcion, Javier J. [Univ. of North Carolina, Chapel Hill, NC (United States). Dept. of Chemistry; Binstead, Robert A. [Univ. of North Carolina, Chapel Hill, NC (United States). Dept. of Chemistry; Rudd, Jennifer A. [Univ. of North Carolina, Chapel Hill, NC (United States). Dept. of Chemistry; Vannucci, Aaron K. [Univ. of North Carolina, Chapel Hill, NC (United States). Dept. of Chemistry; Univ. of South Carolina, Columbia, SC (United States). Dept. of Chemistry and Biochemistry; Dares, Christopher J. [Univ. of North Carolina, Chapel Hill, NC (United States). Dept. of Chemistry; Coggins, Michael K. [Univ. of North Carolina, Chapel Hill, NC (United States). Dept. of Chemistry; Meyer, Thomas J. [Univ. of North Carolina, Chapel Hill, NC (United States). Dept. of Chemistry

    2015-04-06

    In aqueous solution above pH 2.4 with 4% (vol/vol) CH3CN, the complex [RuII(bda)(isoq)2] (bda is 2,2'-bipyridine-6,6'-dicarboxylate; isoq is isoquinoline) exists as the open-arm chelate, [RuII(CO2-bpy-CO2$-$)(isoq)2(NCCH3)], as shown by 1H and 13C-NMR, X-ray crystallography, and pH titrations. Rates of water oxidation with the open-arm chelate are remarkably enhanced by added proton acceptor bases, as measured by cyclic voltammetry (CV). In 1.0 M PO43–, the calculated half-time for water oxidation is ~7 μs. In conclusion, the key to the rate accelerations with added bases is direct involvement of the buffer base in either atom–proton transfer (APT) or concerted electron–proton transfer (EPT) pathways.

  1. Conserved hydrogen bonds and water molecules in MDR HIV-1 protease substrate complexes

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Zhigang [Wayne State Univ., Detroit, MI (United States); Case Western Reserve Univ., Cleveland, OH (United States); Harbor Hospital Baltimore, MD (United States); Wang, Yong [Wayne State Univ., Detroit, MI (United States); Yedidi, Ravikiran S. [Wayne State Univ., Detroit, MI (United States); National Institutes of Health, Bethesda, MD (United States); Dewdney, Tamaria G. [Wayne State Univ., Detroit, MI (United States); Reiter, Samuel J. [Wayne State Univ., Detroit, MI (United States); Brunzelle, Joseph S. [Northwestern Univ. Feinberg School of Medicine, Chicago, IL (United States); Kovari, Iulia A. [Wayne State Univ., Detroit, MI (United States); Kovari, Ladislau C. [Wayne State Univ., Detroit, MI (United States)

    2012-12-19

    Success of highly active antiretroviral therapy (HAART) in anti-HIV therapy is severely compromised by the rapidly developing drug resistance. HIV-1 protease inhibitors, part of HAART, are losing their potency and efficacy in inhibiting the target. Multi-drug resistant (MDR) 769 HIV-1 protease (resistant mutations at residues 10, 36, 46, 54, 62, 63, 71, 82, 84, 90) was selected for the present study to understand the binding to its natural substrates. The nine crystal structures of MDR769 HIV-1 protease substrate hepta-peptide complexes were analyzed in order to reveal the conserved structural elements for the purpose of drug design against MDR HIV-1 protease. Our structural studies demonstrated that highly conserved hydrogen bonds between the protease and substrate peptides, together with the conserved crystallographic water molecules, played a crucial role in the substrate recognition, substrate stabilization and protease stabilization. Additionally, the absence of the key flap-ligand bridging water molecule might imply a different catalytic mechanism of MDR769 HIV-1 protease compared to that of wild type (WT) HIV-1 protease.

  2. Spatial Regression and Prediction of Water Quality in a Watershed with Complex Pollution Sources.

    Science.gov (United States)

    Yang, Xiaoying; Liu, Qun; Luo, Xingzhang; Zheng, Zheng

    2017-08-16

    Fast economic development, burgeoning population growth, and rapid urbanization have led to complex pollution sources contributing to water quality deterioration simultaneously in many developing countries including China. This paper explored the use of spatial regression to evaluate the impacts of watershed characteristics on ambient total nitrogen (TN) concentration in a heavily polluted watershed and make predictions across the region. Regression results have confirmed the substantial impact on TN concentration by a variety of point and non-point pollution sources. In addition, spatial regression has yielded better performance than ordinary regression in predicting TN concentrations. Due to its best performance in cross-validation, the river distance based spatial regression model was used to predict TN concentrations across the watershed. The prediction results have revealed a distinct pattern in the spatial distribution of TN concentrations and identified three critical sub-regions in priority for reducing TN loads. Our study results have indicated that spatial regression could potentially serve as an effective tool to facilitate water pollution control in watersheds under diverse physical and socio-economical conditions.

  3. Synthesis, characterization and single crystal structures of chiral Schiff base and its tetranuclear palladium complex with Pdsbnd Osbnd Pd bridging and Pdsbnd Pd bonds

    Science.gov (United States)

    Rajegowda, H. R.; Kumar, P. Raghavendra; Hosamani, Amar; Butcher, R. J.; Naveen, S.; Lokanath, N. K.

    2018-03-01

    A new chiral Schiff base ligand 2-{N-[(2S)-(1-hydroxy-3-phenylpropan-2-yl]ethanimidoyl} phenol ((S)sbnd H2L) was obtained by acid catalyzed condensation of (2S)-(-)-2-amino-3-phenyl-1-propanol with 2‧-hydroxyacetophenone. The palladium complex was prepared by treating a solution of (S)sbnd H2L in acetone with a solution of Na2PdCl4 in water in 1:1 M ratio. The new ligand and its complex were characterized by FT-IR, 1H, 13C{1H} NMR spectroscopy, polarimetry and elemental analysis and their molecular structures were determined by single crystal X-ray diffraction. Both the compounds crystallizes in monoclinic system in the space group P21. There exists an intra [Osbnd H ⋯N (1.62(5) Å)] and intermolecular [Osbnd H ⋯O (1.53(5) Å) and Csbnd H ⋯O (2.59 Å)] hydrogen bonding and secondary interactions in the crystal of (S)sbnd H2L. The structure of the palladium complex was found very interesting wherein the ligand coordinated to metal center as tridentate dianionic (O-, N, O-) fashion, (S)-L, resulting in a tetranuclear palladium cluster, [Pd4((S)-L)4]. In these supramolecular structures phenolate oxygen coordinated to Pd(II) ion as Pdsbnd O terminal bonds [1.934(12) - 1.977(11) Å] and the alkoxide oxygen coordinated as Pdsbnd Osbnd Pd bridging bonds [1.993(11) - 2.012(12) Å]. The Pdsbnd N bond lengths found were in the range of 1.949(13) to 1.919(12) Å. There exists two asymmetric tetranuclear complex molecules in its crystal lattice. There exists very strong metal-metal bond interaction, Pd(2)sbnd Pd(3) [3.0410(18) Å] and Pd(6)sbnd Pd(7) [3.0517(19) Å] respectively in the two asymmetric units.

  4. Identifying and tracking evolving water masses in optically complex aquatic environments

    Science.gov (United States)

    Palacios, Sherry L.

    Earth's climate is intimately associated with biogeochemical processes of the sea. Biological Oceanography explores mechanisms controlling carbon uptake by phytoplankton, carbon transfer through biogeochemical processes, and energy flow through ecosystems. Satellite Oceanography affords a synoptic view of the sea surface and reveals underlying physical, chemical, and biological processes. Since the advent of ocean color satellites in 1978, ocean color algorithms evolved from quantifying phytoplankton biomass to addressing more complex bio-optical and oceanographic problems: characterizing inherent optical properties of the water column, estimating primary productivity, and detecting water masses. Locating a water mass, tracking its changes, and discriminating its constituents using bio-optical algorithms are the three objectives of this dissertation. The first objective identifies the location of the Columbia River Plume (CRP) by using light absorption by chromophoric dissolved organic matter (a CDOM) as an optical proxy for salinity. It relates in situ measurements of (a CDOM to salinity using linear regression analysis, then computes "synthetic" salinity using MODIS-Aqua satellite imagery. The algorithm is robust at predicting salinity of the CRP on the Oregon and Washington shelf. The second objective identifies sub-mesoscale features within the CRP and tracks their changes in space and time. It employs k-means clustering and discriminant function analysis to identify water types from bio-optical and environmental input variables using in situ and MODIS-Aqua satellite observations. The algorithm is robust at identifying features in satellite and mooring data, consistent with measured and modeled water masses in previous work. The third objective involves development of an optical model (PHYDOTax) that discriminates phytoplankton taxa contained within an algal bloom. A hyperspectral ocean color signature-library for known phytoplankton (dinoflagellates, diatoms

  5. Crystal structures of a therapeutic single chain antibody in complex with two drugs of abuse-Methamphetamine and 3,4-methylenedioxymethamphetamine.

    Science.gov (United States)

    Celikel, Reha; Peterson, Eric C; Owens, S Michael; Varughese, Kottayil I

    2009-11-01

    Methamphetamine (METH) is a major drug threat in the United States and worldwide. Monoclonal antibody (mAb) therapy for treating METH abuse is showing exciting promise and the understanding of how mAb structure relates to function will be essential for future development of these important therapies. We have determined crystal structures of a high affinity anti-(+)-METH therapeutic single chain antibody fragment (scFv6H4, K(D)= 10 nM) derived from one of our candidate mAb in complex with METH and the (+) stereoisomer of another abused drug, 3,4-methylenedioxymethamphetamine (MDMA), known by the street name "ecstasy." The crystal structures revealed that scFv6H4 binds to METH and MDMA in a deep pocket that almost completely encases the drugs mostly through aromatic interactions. In addition, the cationic nitrogen of METH and MDMA forms a salt bridge with the carboxylate group of a glutamic acid residue and a hydrogen bond with a histidine side chain. Interestingly, there are two water molecules in the binding pocket and one of them is positioned for a C--H...O interaction with the aromatic ring of METH. These first crystal structures of a high affinity therapeutic antibody fragment against METH and MDMA (resolution = 1.9 A, and 2.4 A, respectively) provide a structural basis for designing the next generation of higher affinity antibodies and also for carrying out rational humanization.

  6. Detection of zinc oxide and cerium dioxide nanoparticles during drinking water treatment by rapid single particle ICP-MS methods.

    Science.gov (United States)

    Donovan, Ariel R; Adams, Craig D; Ma, Yinfa; Stephan, Chady; Eichholz, Todd; Shi, Honglan

    2016-07-01

    Nanoparticles (NPs) entering water systems are an emerging concern as NPs are more frequently manufactured and used. Single particle inductively coupled plasma-mass spectrometry (SP-ICP-MS) methods were validated to detect Zn- and Ce-containing NPs in surface and drinking water using a short dwell time of 0.1 ms or lower, ensuring precision in single particle detection while eliminating the need for sample preparation. Using this technique, information regarding NP size, size distribution, particle concentration, and dissolved ion concentrations was obtained simultaneously. The fates of Zn- and Ce-NPs, including those found in river water and added engineered NPs, were evaluated by simulating a typical drinking water treatment process. Lime softening, alum coagulation, powdered activated carbon sorption, and disinfection by free chlorine were simulated sequentially using river water. Lime softening removed 38-53 % of Zn-containing and ZnO NPs and >99 % of Ce-containing and CeO2 NPs. Zn-containing and ZnO NP removal increased to 61-74 % and 77-79 % after alum coagulation and disinfection, respectively. Source and drinking water samples were collected from three large drinking water treatment facilities and analyzed for Zn- and Ce-containing NPs. Each facility had these types of NPs present. In all cases, particle concentrations were reduced by a minimum of 60 % and most were reduced by >95 % from source water to finished drinking water. This study concludes that uncoated ZnO and CeO2 NPs may be effectively removed by conventional drinking water treatments including lime softening and alum coagulation.

  7. Area G perimeter surface-soil and single-stage water sampling: Environmental surveillance for fiscal year 95. Progress report

    Energy Technology Data Exchange (ETDEWEB)

    Childs, M.; Conrad, R.

    1997-09-01

    ESH-19 personnel collected soil and single-stage water samples around the perimeter of Area G at Los Alamos National Laboratory (LANL) during FY 95 to characterize possible radionuclide movement out of Area G through surface water and entrained sediment runoff. Soil samples were analyzed for tritium, total uranium, isotopic plutonium, americium-241, and cesium-137. The single-stage water samples were analyzed for tritium and plutonium isotopes. All radiochemical data was compared with analogous samples collected during FY 93 and 94 and reported in LA-12986 and LA-13165-PR. Six surface soils were also submitted for metal analyses. These data were included with similar data generated for soil samples collected during FY 94 and compared with metals in background samples collected at the Area G expansion area.

  8. Quantitative historical analysis uncovers a single dimension of complexity that structures global variation in human social organization

    Science.gov (United States)

    Turchin, Peter; Currie, Thomas E.; Whitehouse, Harvey; François, Pieter; Feeney, Kevin; Mullins, Daniel; Hoyer, Daniel; Collins, Christina; Grohmann, Stephanie; Mendel-Gleason, Gavin; Turner, Edward; Dupeyron, Agathe; Cioni, Enrico; Reddish, Jenny; Levine, Jill; Jordan, Greine; Brandl, Eva; Williams, Alice; Cesaretti, Rudolf; Krueger, Marta; Ceccarelli, Alessandro; Figliulo-Rosswurm, Joe; Tuan, Po-Ju; Peregrine, Peter; Marciniak, Arkadiusz; Preiser-Kapeller, Johannes; Kradin, Nikolay; Korotayev, Andrey; Palmisano, Alessio; Baker, David; Bidmead, Julye; Bol, Peter; Christian, David; Cook, Connie; Covey, Alan; Feinman, Gary; Júlíusson, Árni Daníel; Kristinsson, Axel; Miksic, John; Mostern, Ruth; Petrie, Cameron; Rudiak-Gould, Peter; ter Haar, Barend; Wallace, Vesna; Mair, Victor; Xie, Liye; Baines, John; Bridges, Elizabeth; Manning, Joseph; Lockhart, Bruce; Bogaard, Amy; Spencer, Charles

    2018-01-01

    Do human societies from around the world exhibit similarities in the way that they are structured, and show commonalities in the ways that they have evolved? These are long-standing questions that have proven difficult to answer. To test between competing hypotheses, we constructed a massive repository of historical and archaeological information known as “Seshat: Global History Databank.” We systematically coded data on 414 societies from 30 regions around the world spanning the last 10,000 years. We were able to capture information on 51 variables reflecting nine characteristics of human societies, such as social scale, economy, features of governance, and information systems. Our analyses revealed that these different characteristics show strong relationships with each other and that a single principal component captures around three-quarters of the observed variation. Furthermore, we found that different characteristics of social complexity are highly predictable across different world regions. These results suggest that key aspects of social organization are functionally related and do indeed coevolve in predictable ways. Our findings highlight the power of the sciences and humanities working together to rigorously test hypotheses about general rules that may have shaped human history. PMID:29269395

  9. Development and characterization of light-emitting diodes (LEDs) based on ruthenium complex single layer for transparent displays

    Energy Technology Data Exchange (ETDEWEB)

    Santos, G.; Fonseca, F.; Andrade, A.M. [Laboratorio de Microelectronica, Departamento de Engenharia de Sistemas Electronicos, Escola Politecnica da Universidade de Sao Paulo (Brazil); Patrocinio, A.O.T.; Mizoguchi, S.K.; Murakami Iha, N.Y. [Laboratorio de Fotoquimica Inorganica e Conversao de Energia, Instituto de Quimica da Universidade de Sao Paulo (Brazil); Peres, M.; Monteiro, T.; Pereira, L. [Departamento de Fisica e I3N, Universidade de Aveiro (Portugal)

    2008-08-15

    In this work, two ruthenium complexes,[Ru(bpy){sub 3}](PF{sub 6}){sub 2} and[Ru(ph2phen){sub 3}](PF{sub 6}){sub 2} in poly(methylmethacrylate) matrix were employed to build single-layer light-emitting electrochemical cells by spin coating on indium tin oxide substrate. In both cases the electroluminescence spectra exhibit a relatively broad band with maxima near to 625 nm and CIE (x,y) color coordinates of (0.64,0.36), which are comparable with the photoluminescence data in the same medium. The best result was obtained with the[Ru(bpy){sub 3}](PF{sub 6}){sub 2} device where the optical output power approaches 10{mu}W at the band maximum with a wall-plug efficiency higher than 0.03%. The lowest driving voltage is about 4 V for an electrical current of 20 mA. (copyright 2008 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  10. Dispersion of single-wall carbon nanotubes with supramolecular Congo red - properties of the complexes and mechanism of the interaction.

    Science.gov (United States)

    Jagusiak, Anna; Piekarska, Barbara; Pańczyk, Tomasz; Jemioła-Rzemińska, Małgorzata; Bielańska, Elżbieta; Stopa, Barbara; Zemanek, Grzegorz; Rybarska, Janina; Roterman, Irena; Konieczny, Leszek

    2017-01-01

    A method of dispersion of single-wall carbon nanotubes (SWNTs) in aqueous media using Congo red (CR) is proposed. Nanotubes covered with CR constitute the high capacity system that provides the possibility of binding and targeted delivery of different drugs, which can intercalate into the supramolecular, ribbon-like CR structure. The study revealed the presence of strong interactions between CR and the surface of SWNTs. The aim of the study was to explain the mechanism of this interaction. The interaction of CR and carbon nanotubes was studied using spectral analysis of the SWNT-CR complex, dynamic light scattering (DLS), differential scanning calorimetry (DSC) and microscopic methods: atomic force microscopy (AFM), transmission (TEM), scanning (SEM) and optical microscopy. The results indicate that the binding of supramolecular CR structures to the surface of the nanotubes is based on the "face to face stacking". CR molecules attached directly to the surface of the nanotubes can bind further, parallel-oriented molecules and form supramolecular and protruding structures. This explains the high CR binding capacity of carbon nanotubes. The presented system - containing SWNTs covered with CR - offers a wide range of biomedical applications.

  11. Economics of Condensing Gas Furnaces and Water Heaters Potential in Residential Single Family Homes

    OpenAIRE

    Lekov, Alex

    2010-01-01

    Residential space and water heating accounts for over 90percent of total residential primary gas consumption in the United States. Condensing space and water heating equipment are 10-30percent more energy-efficient than conventional space and water heating. Currently, condensing gas furnaces represent 40 percent of shipments and are common in the Northern U.S. market. Meanwhile, manufacturers are planning to develop condensing gas storage water heaters to qualify for Energy Star? certificati...

  12. Effect of nanotube-length on the transport properties of single-file water molecules: transition from bidirectional to unidirectional.

    Science.gov (United States)

    Su, Jiaye; Guo, Hongxia

    2011-06-28

    We use molecular dynamics (MD) simulations to study the transport of single-file water molecules through carbon nanotubes (CNTs) with various lengths in an electric field. Most importantly, we find that even the water dipoles inside the CNT are maintained along the field direction, a large amount of water molecules can still transport against the field direction for short CNTs, leading to a low unidirectional transport efficiency (η). As the CNT length increases, the efficiency η will increase remarkably, and achieves the maximum value of 1.0 at or exceeding a critical CNT length. Consequently, the transition from bidirectional to unidirectional transport is observed and is found to be relevant to thermal fluctuations of the two reservoirs, which is explored by the interaction between water molecules inside and outside the CNT. We also find that the water flow vs CNT length follows an exponential decay of f  ∼  exp (- L/L(0)), and the average translocation time of individual water molecules yields to a power law of τ(trans)  ∼  L(υ), where L(0) and ν are constant and slightly depend on the field strength. We further compare our results with the continuous-time random-walk (CTRW) model and find that the water flow can also be described by a power law of f  ∼  L(-μ) modified from CTRW. Our results provide some new physical insights into the biased transport of single-file water molecules, which show the feasibility of using CNTs with any length to pump water in an electric field. The mechanism is important for designing efficient nanofluidic apparatuses.

  13. IRON TUBERCULATION: PHYSIO-CHEMICAL CHARACTERIZATION OF A SINGLE PIPE FROM A DRINKING WATER DISTRIBUTION SYSTEM

    Science.gov (United States)

    The nature of iron tubercles inside unlined iron pipes of drinking water distribution systems are influenced by water quality and therefore susceptible to changes in water chemistry. The underlying assumption is that tubercles in a system have similar physio-chemical properties. ...

  14. Documentation of 50% water conservation in a single process at a beef abattoir. Meat Science

    Science.gov (United States)

    Beef slaughter is water intensive due to stringent food safety requirements. We conducted a study at a commercial beef processor to demonstrate water conservation by modifying the mechanical head wash. We documented the initial nozzle configuration (112 nozzles), water pressure (275 kPa), and flowra...

  15. Selective EPR Detection of Primary Amines in Water with a Calix[6]azacryptand-Based Copper(II) Funnel Complex.

    Science.gov (United States)

    Inthasot, Alex; Le Poul, Nicolas; Luhmer, Michel; Colasson, Benoit; Jabin, Ivan; Reinaud, Olivia

    2018-04-02

    A water-soluble calix[6]arene-based azacryptand was synthesized. The corresponding tren [tris(2-aminoethyl)amine] cap grafted at the small rim coordinates strongly a copper(II) ion over a wide range of pH. The host-guest properties of the complex were explored by EPR spectroscopy. Due to second coordination sphere effects and the hydrophobic effect ascribed to the calixarene cavity, this funnel complex selectively binds neutral molecules (alcohols, nitriles, amines) versus anions in water near physiological pH. Among the coordinating guests, hydrophobic primary amines are preferentially recognized thanks to the combined effect of the better metal-ligand interaction and hydrogen bonding to the oxygen atoms present at the small rim. Hence, this Cu(II) calix[6]arene-based funnel complex behaves as a sensitive and selective EPR probe for primary amines, including biologically important molecules such as tyramine and tryptamine, in water, over a large pH window.

  16. Apparent partition coefficient in octanol-water and binding percentage to BSA of 153Sm(113,117Snm) complexes

    International Nuclear Information System (INIS)

    Yang Yuqing; Luo Shunzhong; Wang Guanquan; He Jiaheng; Bing Wenzeng; Pu Manfei; Wei Hongyuan; Wang Wenjin

    2004-01-01

    Apparent partition coefficient in octanol-water and binding percentage to BSA of 153 Sm-NTMP, 153 Sm-HEDTMP, 153 Sm-DCTMP, 153 Sm-EDTMP, 153 Sm-DTPMP, 113,117 Sn m -EDTMP, 113,117 Sn m -HEDTMP, 113,117 Sn m -DTPMP are measured. The results show that there is a linear relationship between the relative magnitude of the apparent partition coefficient in octanol-water and the relative magnitude of the binding percentage to BSA of these 153 Sm( 113,117 Sn m ) complexes. This linear relationship provides a new method for determination of the apparent partition coefficient in octanol-water of 153 Sm( 113,117 Sn m ) complexes of this kind. This linear relationship also implicates that hydrophobic force plays an important role in the binding of 153 Sm( 113,117 Sn m ) complexes to BSA

  17. Multi-Isotope Secondary Ion Mass Spectrometry Combining Heavy Water 2H with 15N Labeling As Complementary Tracers for Metabolic Heterogeneity at the Single-Cell Level

    Science.gov (United States)

    Kopf, S.; McGlynn, S.; Cowley, E.; Green, A.; Newman, D. K.; Orphan, V. J.

    2014-12-01

    Metabolic rates of microbial communities constitute a key physiological parameter for understanding the in situ growth constraints for life in any environment. Isotope labeling techniques provide a powerful approach for measuring such biological activity, due to the use of isotopically enriched substrate tracers whose incorporation into biological materials can be detected with high sensitivity by isotope-ratio mass spectrometry. Nano-meter scale secondary ion mass spectrometry (NanoSIMS) combined with stable isotope labeling provides a unique tool for studying the spatiometabolic activity of microbial populations at the single cell level in order to assess both community structure and population diversity. However, assessing the distribution and range of microbial activity in complex environmental systems with slow-growing organisms, diverse carbon and nitrogen sources, or heterotrophic subpopulations poses a tremendous technical challenge because the introduction of isotopically labeled substrates frequently changes the nutrient availability and can inflate or bias measures of activity. Here, we present the use of hydrogen isotope labeling with deuterated water as an important new addition to the isotopic toolkit and apply it for the determination of single cell microbial activities by NanoSIMS imaging. This tool provides a labeling technique that minimally alters any aquatic chemical environment, can be administered with strong labels even in minimal addition (natural background is very low), is an equally universal substrate for all forms of life even in complex, carbon and nitrogen saturated systems, and can be combined with other isotopic tracers. The combination of heavy water labeling with the most commonly used NanoSIMS tracer, 15N, is technically challenging but opens up a powerful new set of multi-tracer experiments for the study of microbial activity in complex communities. We present the first truly simultaneous single cell triple isotope system

  18. Quantifying nonpoint source emissions and their water quality responses in a complex catchment: A case study of a typical urban-rural mixed catchment

    Science.gov (United States)

    Chen, Lei; Dai, Ying; Zhi, Xiaosha; Xie, Hui; Shen, Zhenyao

    2018-04-01

    As two key threats to receiving water bodies, the generation mechanisms and processes of urban and agricultural nonpoint sources (NPSs) show clear differences, which lead to distinct characteristics of water quality responses with mixed land-uses catchments compared to single land-use ones. However, few studies have provided such insights in these characteristic or quantified different water environment responses to NPS pollution. In this study, an integrated modelling approach was developed for those complex catchments by combining three commonly used models: SWMM (Storm Water Management Model), SWAT (Soil and Water Assessment Tool) and MIKE 11. A case study was performed in a typical urban-rural catchment of Chao Lake, China. The simulated results indicated that urban NPS pollution responded sensitively to rainfall events and was greatly affected by the antecedent dry days. Compare to urban NPS, agricultural NPS pollution was characterized with the time-lag to rainfall depended on soil moisture and the post-rain-season emissions carried by lateral flows, and were also affected by the local farm-practice schedule. With comprehensive impacts from urban-rural land-uses, the time-interleaved urban and agricultural NPS pollution emissions and more abundant pollution accumulation both led to a decrease in the responsive time and an increase in the frequency of peak pollution concentration values even during the dry season. These obtained characteristics can provide guidance for drafting watershed management plans in similar mixed land use catchments.

  19. On Spectral Invariance of Single Scattering Albedo for Water Droplets and Ice Crystals at Weakly Absorbing Wavelengths

    Science.gov (United States)

    Marshak, Alexander; Knyazikhin, Yuri; Chiu, J. Christine; Wiscombe, Warren J.

    2012-01-01

    The single scattering albedo omega(sub O lambda) in atmospheric radiative transfer is the ratio of the scattering coefficient to the extinction coefficient. For cloud water droplets both the scattering and absorption coefficients, thus the single scattering albedo, are functions of wavelength lambda and droplet size r. This note shows that for water droplets at weakly absorbing wavelengths, the ratio omega(sub O lambda)(r)/omega(sub O lambda)(r (sub O)) of two single scattering albedo spectra is a linear function of omega(sub O lambda)(r). The slope and intercept of the linear function are wavelength independent and sum to unity. This relationship allows for a representation of any single scattering albedo spectrum omega(sub O lambda)(r) via one known spectrum omega(sub O lambda)(r (sub O)). We provide a simple physical explanation of the discovered relationship. Similar linear relationships were found for the single scattering albedo spectra of non-spherical ice crystals.

  20. Genetic and Biochemical Identification of a Novel Single-Stranded DNA-Binding Complex in Haloferax volcanii.

    Science.gov (United States)

    Stroud, Amy; Liddell, Susan; Allers, Thorsten

    2012-01-01

    Single-stranded DNA (ssDNA)-binding proteins play an essential role in DNA replication and repair. They use oligonucleotide/oligosaccharide-binding (OB)-folds, a five-stranded β-sheet coiled into a closed barrel, to bind to ssDNA thereby protecting and stabilizing the DNA. In eukaryotes the ssDNA-binding protein (SSB) is known as replication protein A (RPA) and consists of three distinct subunits that function as a heterotrimer. The bacterial homolog is termed SSB and functions as a homotetramer. In the archaeon Haloferax volcanii there are three genes encoding homologs of RPA. Two of the rpa genes (rpa1 and rpa3) exist in operons with a novel gene specific to Euryarchaeota; this gene encodes a protein that we have termed RPA-associated protein (rpap). The rpap genes encode proteins belonging to COG3390 group and feature OB-folds, suggesting that they might cooperate with RPA in binding to ssDNA. Our genetic analysis showed that rpa1 and rpa3 deletion mutants have differing phenotypes; only Δrpa3 strains are hypersensitive to DNA damaging agents. Deletion of the rpa3-associated gene rpap3 led to similar levels of DNA damage sensitivity, as did deletion of the rpa3 operon, suggesting that RPA3 and RPAP3 function in the same pathway. Protein pull-downs involving recombinant hexahistidine-tagged RPAs showed that RPA3 co-purifies with RPAP3, and RPA1 co-purifies with RPAP1. This indicates that the RPAs interact only with their respective associated proteins; this was corroborated by the inability to construct rpa1 rpap3 and rpa3 rpap1 double mutants. This is the first report investigating the individual function of the archaeal COG3390 RPA-associated proteins (RPAPs). We have shown genetically and biochemically that the RPAPs interact with their respective RPAs, and have uncovered a novel single-stranded DNA-binding complex that is unique to Euryarchaeota.

  1. Calculation of Vibrational and Electronic Excited-State Absorption Spectra of Arsenic-Water Complexes Using Density Functional Theory

    Science.gov (United States)

    2016-06-03

    of Arsenic-Water Complexes Using Density Functional Theory June 3, 2016 Approved for public release; distribution is unlimited. L. Huang S.g... Density Functional Theory L. Huang, S.G. Lambrakos, A. Shabaev,1 and L. Massa2 Naval Research Laboratory, Code 6394 4555 Overlook Avenue, SW...absorption spectra for As-H2O complexes using density functional theory (DFT) and time-dependent density functional theory (TD-DFT). DFT and TD-DFT can

  2. Engineering interfacial properties by anionic surfactant-chitosan complexes to improve stability of oil-in-water emulsions

    NARCIS (Netherlands)

    Zinoviadou, K.; Scholten, E.; Moschakis, T.; Biliaderis, C.G.

    2012-01-01

    Oil-in-water emulsions (10% w/w n-tetradecane) were prepared at pH = 5.7 by using, as surface active agents, electrostatically formed complexes of sodium stearoyl lactylate (SSL) at a concentration of 0.4% (w/w) and chitosan (CH) in a concentration range between 0 and 0.48% w/w. The use of complexes

  3. Synthesis, characterization, single crystal X-ray determination, fluorescence and electrochemical studies of new dinuclear nickel(II) and oxovanadium(IV) complexes containing double Schiff base ligands.

    Science.gov (United States)

    Shafaatian, Bita; Ozbakzaei, Zahra; Notash, Behrouz; Rezvani, S Ahmad

    2015-04-05

    A series of new bimetallic complexes of nickel(II) and vanadium(IV) have been synthesized by the reaction of the new double bidentate Schiff base ligands with nickel acetate and vanadyl acetylacetonate in 1:1 M ratio. In nickel and also vanadyl complexes the ligands were coordinated to the metals via the imine N and enolic O atoms. The complexes have been found to possess 1:1 metals to ligands stoichiometry and the molar conductance data revealed that the metal complexes were non-electrolytes. The nickel and vanadyl complexes exhibited distorted square planar and square pyramidal coordination geometries, respectively. The emission spectra of the ligands and their complexes were studied in methanol. Electrochemical properties of the ligands and their metal complexes were also investigated in DMSO solvent at 150 mV s(-1) scan rate. The ligands and metal complexes showed both quasi-reversible and irreversible processes at this scan rate. The Schiff bases and their complexes have been characterized by FT-IR, 1H NMR, UV/Vis spectroscopies, elemental analysis and conductometry. The crystal structure of the nickel complex has been determined by single crystal X-ray diffraction. Copyright © 2014 Elsevier B.V. All rights reserved.

  4. Developing a Shuffled Complex-Self Adaptive Hybrid Evolution (SC-SAHEL) Framework for Water Resources Management and Water-Energy System Optimization

    Science.gov (United States)

    Rahnamay Naeini, M.; Sadegh, M.; AghaKouchak, A.; Hsu, K. L.; Sorooshian, S.; Yang, T.

    2017-12-01

    Meta-Heuristic optimization algorithms have gained a great deal of attention in a wide variety of fields. Simplicity and flexibility of these algorithms, along with their robustness, make them attractive tools for solving optimization problems. Different optimization methods, however, hold algorithm-specific strengths and limitations. Performance of each individual algorithm obeys the "No-Free-Lunch" theorem, which means a single algorithm cannot consistently outperform all possible optimization problems over a variety of problems. From users' perspective, it is a tedious process to compare, validate, and select the best-performing algorithm for a specific problem or a set of test cases. In this study, we introduce a new hybrid optimization framework, entitled Shuffled Complex-Self Adaptive Hybrid EvoLution (SC-SAHEL), which combines the strengths of different evolutionary algorithms (EAs) in a parallel computing scheme, and allows users to select the most suitable algorithm tailored to the problem at hand. The concept of SC-SAHEL is to execute different EAs as separate parallel search cores, and let all participating EAs to compete during the course of the search. The newly developed SC-SAHEL algorithm is designed to automatically select, the best performing algorithm for the given optimization problem. This algorithm is rigorously effective in finding the global optimum for several strenuous benchmark test functions, and computationally efficient as compared to individual EAs. We benchmark the proposed SC-SAHEL algorithm over 29 conceptual test functions, and two real-world case studies - one hydropower reservoir model and one hydrological model (SAC-SMA). Results show that the proposed framework outperforms individual EAs in an absolute majority of the test problems, and can provide competitive results to the fittest EA algorithm with more comprehensive information during the search. The proposed framework is also flexible for merging additional EAs, boundary

  5. Optimization Of Water Use In Industrial Complex Of Ukraine Under The Present Conditions

    OpenAIRE

    Katerina Kovalchuk-Shamrylo

    2012-01-01

    The article analyses the issues of water use optimization in the industrial sector, estimates the dynamics of water use in industry in Ukraine and establishes the measures that will help to optimize the industrial water use of the country.

  6. Mismatch negativity to single and multiple pitch-deviant tones in regular and pseudo-random complex tone sequences.

    Science.gov (United States)

    Vaz Pato, M; Jones, S J; Perez, N; Sprague, L

    2002-04-01

    To determine whether the process responsible for the mismatch negativity (MMN) might be involved in the analysis of temporal sound patterns for information. Synthesized musical instrument tones of 'clarinet' timbre were delivered in a continuous sequence at 16 tones/s, such that there was virtually no N1 potential to each individual tone. The standard sequence comprised 4 or 5 adjacent notes of the diatonic scale, presented either as a regularly repeated, rising pattern or pseudo-randomly. The deviant stimuli were 1-5 consecutive tones of higher pitch than the standards. A MMN was evoked by a single deviant tone, 1 or 5 semitones above the pitch range of the standards. The response to the 5-semitone deviant was significantly larger (mean of 7.3 microV) when the standard pattern was regular as compared with pseudo-random. The MMN latency, on the other hand, was only influenced by the magnitude of pitch deviation. A second MMN was evoked by a second deviant tone, immediately (SOA 62.5 ms) following the first. Further consecutive MMNs were not consistently evoked. The large amplitude of these MMNs can be attributed to the use of complex tones, continuous presentation and a rapid rate of pitch changes, such that no waveform subtraction was required. Over and above the probability with which each individual tone occurs in the standard sequence, the mismatch process is influenced by its temporal structure, i.e. can be regarded as a temporal pattern analyzer. Contrary to the findings of some other groups, we found that two consecutive deviants can evoke an MMN, even at high rates of presentation such that both occur within the postulated 'temporal window of integration' of ca. 170 ms. These findings suggest that the mismatch process might be involved in the extraction of sequential information from repetitive and non-repetitive sound patterns.

  7. Directed weighted network structure analysis of complex impedance measurements for characterizing oil-in-water bubbly flow.

    Science.gov (United States)

    Gao, Zhong-Ke; Dang, Wei-Dong; Xue, Le; Zhang, Shan-Shan

    2017-03-01

    Characterizing the flow structure underlying the evolution of oil-in-water bubbly flow remains a contemporary challenge of great interests and complexity. In particular, the oil droplets dispersing in a water continuum with diverse size make the study of oil-in-water bubbly flow really difficult. To study this issue, we first design a novel complex impedance sensor and systematically conduct vertical oil-water flow experiments. Based on the multivariate complex impedance measurements, we define modalities associated with the spatial transient flow structures and construct modality transition-based network for each flow condition to study the evolution of flow structures. In order to reveal the unique flow structures underlying the oil-in-water bubbly flow, we filter the inferred modality transition-based network by removing the edges with small weight and resulting isolated nodes. Then, the weighted clustering coefficient entropy and weighted average path length are employed for quantitatively assessing the original network and filtered network. The differences in network measures enable to efficiently characterize the evolution of the oil-in-water bubbly flow structures.

  8. The role of hysteresis in modeling root water uptake, both for single root and root system models.

    Science.gov (United States)

    de Willigen, P.; Heinen, M.

    2009-04-01

    The water retention curve obtained by progressive extraction of water from an initially saturated soil (desorption) differs from that obtained by gradual addition of water to air-dry soil (absorption). This phenomenon is called hysteresis (Koorevaar et al., 1983). Common as its occurrence is, it is often neglected in the modeling of root water uptake. We will present here a model for the transport of water to a single root. The model solves Richard's equation in cylindrical coordinates where the water uptake rate is a function of the root water potential. The occurrence of hysteresis is accounted for by application of the modified dependent domain model developed by Mualem (1984) and used by Kool and Parker (1987). We will discuss the differences in results due to the inclusion of the hysteresis subroutine, when alternate wetting and drying cycles occur. The influence of soil type and transpiration reduction function will be discussed. The findings obtained for the single root model were used to upscale root water uptake to a root system. This is a part of the FUSSIM2 model of Heinen and de Willigen (1998) and Heinen (2001), where water transport in a soil profile is calculated. We will use an example for a soil profile where the root length density decreases exponentially with depth, and where again wetting and drying cycles alternate. References Heinen M., 2001. FUSSIM2: brief description of the simulation model and application to fertigation scenarios. Agronomie 21: 285-296. Heinen, M., and P. de Willigen, 1998. FUSSIM2 A two-dimensional simulation model for water flow, solute transport and root uptake of water and nutrients in partly unsaturated porous media, QASA No. 20, AB-DLO, Wageningen, The Netherlands, 140 p. Kool J.B. and J.C. Parker, 1987. Development and evaluation of closed form expressions for hysteretic soil hydraulic properties. Water Resour. Res. 23: 105 114. Koorevaar P., G. Menelik and C. Dirksen, 1983. Elements of soil physics. Elsevier

  9. Single-frequency operation of a broad-area laser diode by injection locking of a complex spatial mode via a double phase conjugate mirror

    NARCIS (Netherlands)

    van Voorst, P.D.; Offerhaus, Herman L.; Boller, Klaus J.

    2006-01-01

    We demonstrate what is believed to be the first phase-coherent locking of a high-power broad-area diode to a single-frequency master laser. We use photorefractive double phase conjugation to lock the diode in a selfoptimized complex spatial mode while the photorefractive crystal diffracts that

  10. Computer-assisted and patient-specific 3-D planning and evaluation of a single-cut rotational osteotomy for complex long-bone deformities

    NARCIS (Netherlands)

    Dobbe, J. G. G.; Pré, K. J. du; Kloen, P.; Blankevoort, L.; Streekstra, G. J.

    2011-01-01

    Malunion after long bone fracture results in an incorrect position of the distal bone segment. This misalignment may lead to reduced function of the limb, early osteoarthritis and chronic pain. An established treatment option is a corrective osteotomy. For complex malunions, a single-cut rotational

  11. Single particle ICP-MS combined with a data evaluastion tool as a routine techique for the analysis of nanoparticles in complex matrices

    NARCIS (Netherlands)

    Peters, R.J.B.; Herrera-Rivera, Z.; Undas, A.K.; Lee, van der M.K.; Marvin, H.J.P.; Bouwmeester, H.; Weigel, S.

    2015-01-01

    Detection and characterization of nanoparticles (NPs) in complex media as consumer products, food and toxicological test media is an essential part of understanding the potential benefits and risks of the application of nanoparticles. Single particle ICP-MS (spICP-MS) was studied as a screening tool

  12. Pathogen control in complex fluids with water-coupled excimer lamps at 282 and 308 nm.

    Science.gov (United States)

    Coogan, John J

    2005-01-01

    Water-coupled excimer lamp systems have been developed to inactivate microorganisms within complex, low-optical quality, fluids. Monochromatic lamps were selected to minimize UV-B and UV-C absorption within the carrier fluids while maximizing deposition within specific chemical targets. Fundamentals, system scaling and power supply design are discussed. This work used two large-surface area excimer lamps as intense sources of near monochromatic radiation at 308 and 282 nm. Data are presented for two distinct fluid systems: flow-through processing of large-volume metalworking fluids used in heavy industry and batch irradiation of human blood plasma and platelet suspensions used in transfusion medicine. In the first, a 200-600 L/min reactor is used to control bacterial concentrations within metalworking fluids used in large-scale metal machining processes. Control is defined as the maintenance of 10(3) to 10(4) CFU/mL in fluids that without treatment would have concentrations over 10(7) CFU/mL. The second is a batch process for viral inactivation in undiluted blood bank products. Samples of fresh frozen plasma and platelet suspensions were spiked with high titers of porcine parvovirus (PPV) and irradiated at 308 and 282 nm. Although both wavelengths were effective at reducing PPV levels, 308 nm light resulted in both higher rates of viral inactivation (greater than 6 log units) and lower rates of fluid degradation.

  13. Humic substances in natural waters and their complexation with trace metals and radionuclides: a review. [129 references

    Energy Technology Data Exchange (ETDEWEB)

    Boggs, S. Jr.; Livermore, D.; Seitz, M.G.

    1985-07-01

    Dissolved humic substances (humic and fulvic acids) occur in surface waters and groundwaters in concentrations ranging from less than 1 mg(C)/L to more than 100 mg(C)/L. Humic substances are strong complexing agents for many trace metals in the environment and are also capable of forming stable soluble complexes or chelates with radionuclides. Concentrations of humic materials as low as 1 mg(C)/L can produce a detectable increase in the mobility of some actinide elements by forming soluble complexes that inhibit sorption of the radionuclides onto rock materials. The stability of trace metal- or radionuclide-organic complexes is commonly measured by an empirically determined conditional stability constant (K'), which is based on the ratio of complexed metal (radionuclide) in solution to the product concentration of uncomplexed metal and humic complexant. Larger values of stability constants indicate greater complex stability. The stability of radionuclide-organic complexes is affected both by concentration variables and envionmental factors. In general, complexing is favored by increased of radionuclide, increased pH, and decreased ionic strength. Actinide elements are generally most soluble in their higher oxidation states. Radionuclides can also form stable, insoluble complexes with humic materials that tend to reduce radionuclide mobility. These insoluble complexes may be radionuclide-humate colloids that subsequently precipitate from solution, or complexes of radionuclides and humic substances that sorb to clay minerals or other soil particulates strongly enough to immobilize the radionuclides. Colloid formation appears to be favored by increased radionuclide concentration and lowered pH; however, the conditions that favor formation of insoluble complexes that sorb to particulates are still poorly understood. 129 refs., 25 figs., 19 tabs.

  14. Polarographic study of Cd(II)-Schiff base complexes and d.m.e. menthanol-water medium

    International Nuclear Information System (INIS)

    Patel, M.S.; Trivedi, T.; Vyas, D.N.

    1978-01-01

    Three Schiff base complexes of Cd 2+ have been investigated polarographically in 60% menthanol-water medium at 26 0 C. The Schiff bases used are salicyladehyde tris buffer (ST), benzaldehydetris buffer (BT) and vanillin tris buffer (VT). Cd-ST and Cd-VT complexes produce reversible reduction wave at dme, while Cd-BT gives a quasi reversible wave. Stability constants of the complexes have been determined and the standard overall electrode reaction rate constant (ksub(e)sup(o)) B of the Cd-BT complex is determined by three different methods. The log β values of complexes are : Cd-ST, 2.72; Cd-VT, 4.90; and Cd-BT, 4.41. (author)

  15. An analytical solution for the estimation of the critical available soil water fraction for a single layer water balance model under growing crops

    Directory of Open Access Journals (Sweden)

    N. Brisson

    1998-01-01

    Full Text Available In the framework of simplified water balance models devoted to irrigation scheduling or crop modelling, the relative transpiration rate (the ratio of actual to maximal transpiration is assumed to decrease linearly when the soil dries out below a critical available water value. This value is usually expressed as a fraction, F, of the maximal available soil water content. The present work aims to use the basic laws governing water transfer through the plants at a daily time step to compute F dynamically as the crop grows. It can be regarded as an expansion of Slabbers' (1980 approach to crop growing conditions. Starting from the mathematical representation given by single-root models (Gardner, 1960, an analytical expression for F is derived, using simplified hypotheses. This expression accounts for plant attributes such as the mean root radius, the critical leaf water potential for stomatal closure and the root length density profile growing with the crop. Environmental factors such as soil type and atmospheric demand also influence F. The structural influence of soil comes from the required introduction of the bulk soil hydraulic conductivity in the single-root model. The shape of the root length density profile is assumed to be sigmoidal and a new profile is calculated at each value of the rooting depth. A sensitivity analysis of F to all those factors is presented. The first general result is that F decreases as the root system grows in depth. Differences in the shape of the root profile can be responsible for differential water stress sensitivity in the early stages of growth. Yet, low critical leaf water potential can compensate partially for a poor root profile. Conversely, F is relatively insensitive to the average root radius. F sensitivity to soil type seems somewhat artificial: given the bulk soil hydraulic conductivity formula, the soil sensitivity results from F being expressed as a fraction of the maximal available soil water content

  16. PHYSIO-CHEMICAL CHARACTERIZATION OF IRON TUBERCULATION FROM A SINGLE DRINKING WATER DISTRIBUTION SYSTEM

    Science.gov (United States)

    Corrosion of iron pipes in Drinking Water Distribution Systems (DWDS) contributes to the formation of tubercles whose physio-chemical properties are influenced by the composition of the waters in the distribution system. Thus the objective of this study was to assess the extent o...

  17. Scales in single root water uptake models: a review, analysis and synthesis

    NARCIS (Netherlands)

    Metselaar, K.; Lier, van Q.D.

    2011-01-01

    Scales in transport of water to roots are compared with the length and volume scales by using the concepts associated with the representative elementary volume (REV). The possibility of a mismatch between model scale and system scale when using a Darcy-Buckingham-based model to describe soil water

  18. Connecting diffusion and entropy of bulk water at the single particle ...

    Indian Academy of Sciences (India)

    The relation between the dynamic (e.g., diffusion) and thermodynamic (e.g., entropy) properties of water and water-like liquids has been an active area of research for a long time. Although several studies have investigated the diffusivity and entropy for different systems, these studies have probed either the configurational ...

  19. Evaluation of the plaque removal efficacy of a water flosser compared to string floss in adults after a single use.

    Science.gov (United States)

    Goyal, C Ram; Lyle, Deborah M; Qaqish, Jimmy G; Schuller, Reinhard

    2013-01-01

    To compare the plaque removal efficacy of a water flosser to string floss combined with a manual toothbrush after a single use. Seventy adult subjects participated in this randomized, single-use, single-blind, parallel clinical study. Subjects were assigned to one of two groups; Waterpik Water Flosser plus a manual toothbrush (WF) or waxed string floss plus a manual toothbrush (SF). Each participant brushed for two minutes using the Bass technique. The WF group added 500 ml of warm water to the reservoir and followed the manufacturer's instructions, and the SF group used waxed string floss between each tooth, cleaning the mesial and distal surfaces as instructed. Subjects were observed to ensure they covered all areas and followed instructions. Scores were recorded for whole mouth, marginal, approximal, facial, and lingual regions for each subject using the Rustogi Modification of the Navy Plaque Index. The WF group had a 74.4% reduction in whole mouth plaque and 81.6% for approximal plaque compared to 57.7% and 63.4% for the SF group, respectively (p toothbrush is significantly more effective than a manual brush and string floss in removing plaque from tooth surfaces.

  20. Theoretical investigation of the thermodynamic structures and kinetic water-exchange reactions of aqueous Al(III)-salicylate complexes

    Science.gov (United States)

    Shi, Wenjing; Jin, Xiaoyan; Dong, Shaonan; Bi, Shuping

    2013-11-01

    Density functional theory (DFT) calculations were performed on the structures and water-exchange reactions of aqueous Al(III)-salicylate complexes. Based on the four models (gas phase (GP); polarizable continuum model (PCM), which estimates the bulk solvent effect; supermolecule model (SM), which considers the explicit solvent effect, and supermolecule-polarizable continuum model (SM-PCM), which accounts for both types of solvent effects), we systematically conducted this study by examining three different properties of the complexes. (1) The microscopic properties of the aqueous Al(III)-salicylate complexes were studied by optimizing their various structures (including the possible 1:1 mono- and bidentate complexes, cis and trans isomers of the 1:2 bidentate complexes and 1:3 bidentate complexes) at the B3LYP/6-311+G(d, p) level. (2) The 27Al and 13C NMR chemical shifts were calculated using the GIAO method at the HF/6-311+G(d, p) level. The calculation results show that the values obtained with the SM-PCM models are in good agreement with the experimental data available in the literature, indicating that the models we employed are appropriate for Al(III)-salicylate complexes. (3) The water-exchange reactions of 1:1 mono- and bidentate Al(III)-salicylate complexes were simulated using supermolecule models at the B3LYP/6-311+G(d, p) level. The logarithm of the water-exchange rate constant (log kex) of the 1:1 bidentate complex predicted using the "log kex-dAl-OH2" correlation is 4.0, which is in good agreement with the experimental value of 3.7, whereas the calculated range of log kex of the 1:1 monodentate complexes is 1.3-1.9. By effectively combining the results for the thermodynamic static structures with the simulations of the kinetic water-exchange reactions, this work promotes further understanding of the configurations and formation mechanism of Al(III)-salicylate complexes.

  1. Age and source of water in springs associated with the Jacksonville Thrust Fault Complex, Calhoun County, Alabama

    Science.gov (United States)

    Robinson, James L.

    2004-01-01

    Water from wells and springs accounts for more than 90 percent of the public water supply in Calhoun County, Alabama. Springs associated with the Jacksonville Thrust Fault Complex are used for public water supply for the cities of Anniston and Jacksonville. The largest ground-water supply is Coldwater Spring, the primary source of water for Anniston, Alabama. The average discharge of Coldwater Spring is about 32 million gallons per day, and the variability of discharge is about 75 percent. Water-quality samples were collected from 6 springs and 15 wells in Calhoun County from November 2001 to January 2003. The pH of the ground water typically was greater than 6.0, and specific conductance was less than 300 microsiemens per centimeter. The water chemistry was dominated by calcium, carbonate, and bicarbonate ions. The hydrogen and oxygen isotopic composition of the water samples indicates the occurrence of a low-temperature, water-rock weathering reaction known as silicate hydrolysis. The residence time of the ground water, or ground-water age, was estimated by using analysis of chlorofluorocarbon, sulfur hexafluoride, and regression modeling. Estimated ground-water ages ranged from less than 10 to approximately 40 years, with a median age of about 18 years. The Spearman rho test was used to identify statistically significant covariance among selected physical properties and constituents in the ground water. The alkalinity, specific conductance, and dissolved solids increased as age increased; these correlations reflect common changes in ground-water quality that occur with increasing residence time and support the accuracy of the age estimates. The concentration of sodium and chloride increased as age increased; the correlation of these constituents is interpreted to indicate natural sources for chloride and sodium. The concentration of silica increased as the concentration of potassium increased; this correlation, in addition to the isotopic data, is evidence that

  2. Comparison of trace metal bioavailabilities in European coastal waters using mussels from Mytilus edulis complex as biomonitors

    NARCIS (Netherlands)

    Przytarska, J.E.; Sokołowski, A.; Wołowicz, M.; Hummel, H.; Jansen, J.M.

    2010-01-01

    Mussels from Mytilus edulis complex were used as biomonitors of the trace metals Fe, Mn, Pb, Zn, and Cu at 17 sampling sites to assess the relative bioavailability of metals in coastal waters around the European continent. Because accumulated metal concentrations in a given area can differ

  3. Scripted collaboration in serious gaming for complex learning: Effects of multiple perspectives when acquiring water management skills

    NARCIS (Netherlands)

    Hummel, Hans; Van Houcke, Jasper; Nadolski, Rob; Van der Hiele, Tony; Kurvers, Hub; Löhr, Ansje

    2010-01-01

    Hummel, H. G. K., Van Houcke, J., Nadolski, R. J., Van der Hiele, T., Kurvers, H., & Löhr, A. (2011). Scripted collaboration in gaming for complex learning: Effects of multiple perspectives when acquiring water management skills. British Journal of Educational Technology, 42(6),

  4. Estimating of aquifer parameters from the single-well water-level measurements in response to advancing longwall mine by using particle swarm optimization

    Science.gov (United States)

    Buyuk, Ersin; Karaman, Abdullah

    2017-04-01

    We estimated transmissivity and storage coefficient values from the single well water-level measurements positioned ahead of the mining face by using particle swarm optimization (PSO) technique. The water-level response to the advancing mining face contains an semi-analytical function that is not suitable for conventional inversion shemes because the partial derivative is difficult to calculate . Morever, the logaritmic behaviour of the model create difficulty for obtaining an initial model that may lead to a stable convergence. The PSO appears to obtain a reliable solution that produce a reasonable fit between water-level data and model function response. Optimization methods have been used to find optimum conditions consisting either minimum or maximum of a given objective function with regard to some criteria. Unlike PSO, traditional non-linear optimization methods have been used for many hydrogeologic and geophysical engineering problems. These methods indicate some difficulties such as dependencies to initial model, evolution of the partial derivatives that is required while linearizing the model and trapping at local optimum. Recently, Particle swarm optimization (PSO) became the focus of modern global optimization method that is inspired from the social behaviour of birds of swarms, and appears to be a reliable and powerful algorithms for complex engineering applications. PSO that is not dependent on an initial model, and non-derivative stochastic process appears to be capable of searching all possible solutions in the model space either around local or global optimum points.

  5. Diffusion, capture and recycling of SCAR/WAVE and Arp2/3 complexes observed in cells by single-molecule imaging

    Science.gov (United States)

    Millius, Arthur; Watanabe, Naoki; Weiner, Orion D.

    2012-01-01

    The SCAR/WAVE complex drives lamellipodium formation by enhancing actin nucleation by the Arp2/3 complex. Phosphoinositides and Rac activate the SCAR/WAVE complex, but how SCAR/WAVE and Arp2/3 complexes converge at sites of nucleation is unknown. We analyzed the single-molecule dynamics of WAVE2 and p40 (subunits of the SCAR/WAVE and Arp2/3 complexes, respectively) in XTC cells. We observed lateral diffusion of both proteins and captured the transition of p40 from diffusion to network incorporation. These results suggest that a diffusive 2D search facilitates binding of the Arp2/3 complex to actin filaments necessary for nucleation. After nucleation, the Arp2/3 complex integrates into the actin network and undergoes retrograde flow, which results in its broad distribution throughout the lamellipodium. By contrast, the SCAR/WAVE complex is more restricted to the cell periphery. However, with single-molecule imaging, we also observed WAVE2 molecules undergoing retrograde motion. WAVE2 and p40 have nearly identical speeds, lifetimes and sites of network incorporation. Inhibition of actin retrograde flow does not prevent WAVE2 association and disassociation with the membrane but does inhibit WAVE2 removal from the actin cortex. Our results suggest that membrane binding and diffusion expedites the recruitment of nucleation factors to a nucleation site independent of actin assembly, but after network incorporation, ongoing actin polymerization facilitates recycling of SCAR/WAVE and Arp2/3 complexes. PMID:22349699

  6. Water and complex organic chemistry in the cold dark cloud Barnard 5: Observations and Models

    Science.gov (United States)

    Wirström, Eva; Charnley, Steven B.; Taquet, Vianney; Persson, Carina M.

    2015-08-01

    Studies of complex organic molecule (COM) formation have traditionally been focused on hot cores in regions of massive star formation, where chemistry is driven by the elevated temperatures - evaporating ices and allowing for endothermic reactions in the gas-phase. As more sensitive instruments have become available, the types of objects known to harbour COMs like acetaldehyde (CH3CHO), dimethyl ether (CH3OCH3), methyl formate (CH3OCHO), and ketene (CH2CO) have expanded to include low mass protostars and, recently, even pre-stellar cores. We here report on the first in a new category of objects harbouring COMs: the cold dark cloud Barnard 5 where non-thermal ice desorption induce complex organic chemistry entirely unrelated to local star-formation.Methanol, which only forms efficiently on the surfaces of dust grains, provide evidence of efficient non-thermal desorption of ices in the form of prominent emission peaks offset from protostellar activity and high density tracers in cold molecular clouds. A study with Herschel targeting such methanol emission peaks resulted in the first ever detection of gas-phase water offset from protostellar activity in a dark cloud, at the so called methanol hotspot in Barnard 5.To model the effect a transient injection of ices into the gas-phase has on the chemistry of a cold, dark cloud we have included gas-grain interactions in an existing gas-phase chemical model and connected it to a chemical reaction network updated and expanded to include the formation and destruction paths of the most common COMs. Results from this model will be presented.Ground-based follow-up studies toward the methanol hotspot in B5 have resulted in the detection of a number of COMs, including CH2CO, CH3CHO, CH3OCH3, and CH3OCHO, as well as deuterated methanol (CH2DOH). Observations have also confirmed that COM emission is extended and not localised to a core structure. The implications of these observational and theoretical studies of B5 will be discussed

  7. Optimization of atrazine and imidacloprid removal from water using biochars: Designing single or multi-staged batch adsorption systems.

    Science.gov (United States)

    Mandal, Abhishek; Singh, Neera

    2017-05-01

    Contamination of surface and ground water by pesticides from agricultural runoff and industrial discharge is one of the main causes of aqueous contaminations world over. Biochar, agricultural waste derived highly aromatic substance produced after pyrolysis and carbonification of biomass have exhibited good adsorption capacity for pesticides and can be used to develop on-site bio-purification systems for organic contaminant removal from polluted waters. However, high amounts of adsorbent required in single stage-batch sorption plant increases the cost of water treatment; therefore, multistage plant systems were investigated. Normal (RSBC) and phosphoric acid treated (T-RSBC) rice straw biochars were evaluated for atrazine and imidacloprid sorption and data fitted to the Freundlich isotherm. The adsorption data was modelled to develop single or multi-staged adsorber plants for pesticide removal from water. Both biochars showed significantly high adsorption capacity for imidacloprid and atrazine. Modelling studies using the Freundlich adsorption parameters suggested that the amounts (kg/1000L) of RSBC and T-RSBC for 95% of atrazine removal (10mg/L) in single-, two- and three-staged adsorber plant models were 8.84, 2.44, 1.61kg and 4.47, 1.42, 0.98kg, respectively. Corresponding amounts for 95% imidacloprid removal (10mg/L) were 3.97, 1.22, 0.84kg and 3.98, 1.38, 0.96kg, respectively. Thus, the two-staged model suggested 65-72% reduction in amount of adsorbent required over the single stage model, while the three-staged model suggested 30-34% adsorbent saving over the two-staged plant model. Single and two-staged adsorber plant model findings were validated for atrazine removal using T-RSBC. Results suggested that amounts calculated using modelling studies were fairly accurate. Biochars, as low cost adsorbents for atrazine and imidacloprid removal from contaminated water, can be used to develop low cost adsorber plants based on multiple batch sorption systems for the

  8. Complex interactions between temperature and relative humidity on water balance of adult tsetse (Glossinidae, Diptera: implications for climate change

    Directory of Open Access Journals (Sweden)

    Elsje eKleynhans

    2011-10-01

    Full Text Available Insect water balance plays an important role in determining energy budgets, activity patterns, survival and population dynamics and, hence, geographic distribution. Tsetse (Glossina spp. are important vectors of human and animal disease occupying a wide range of habitats in Africa and are notable for their desiccation resistance in xeric environments. Here, we measure water balance traits (water loss rate, body water content and body lipid content in adult flies across a range of temperature (20 – 30 °C and relative humidity (0 – 99 % combinations in four tsetse species from both xeric and mesic habitats. Water loss rates were significantly affected by measurement under different temperature and relative humidity combinations, while body water content, body lipid content and mass were less affected. Different effects of temperature and relative humidity within and among experimental conditions and species suggests cuticular permeability and saturation deficit are likely to be key factors in forecasting tsetse water balance responses to climate variability. These results provide support for mass–independent inter– and intra–specific variation in water loss rates and survival times. Therefore, water balance responses to variation in temperature and relative humidity are complex in Glossina, and this response varies within and among species, sub–groups and ecotypes in terms of both magnitude of effects and the direction of change. This complicates potential forecasting of tsetse distribution in the face of climate change.

  9. A conceptual framework for addressing complexity and unfolding transition dynamics when developing sustainable adaptation strategies in urban water management

    DEFF Research Database (Denmark)

    Fratini, Chiara; Elle, Morten; Jensen, M. B.

    2012-01-01

    for standardized methods and guidelines to organize transdisciplinary processes where different types of knowledge and perspectives are taken into account. On the basis of the macro-meso-micro pattern inspired by complexity science and transition theory, we developed a conceptual framework to organize processes...... addressing the complexity characterizing urban water management in the context of climate change. In this paper the framework is used to organize a research process aiming at understanding and unfolding urban dynamics for sustainable transition. The final goal is to enable local authorities and utilities......To achieve a successful and sustainable adaptation to climate change we need to transform the way we think about change. Much water management research has focused on technical innovation with a range of new solutions developed to achieve a 'more sustainable and integrated urban water management...

  10. Environmental complexity of a port: Evidence from circulation of the water masses, and composition and contamination of bottom sediments.

    Science.gov (United States)

    Cutroneo, L; Carbone, C; Consani, S; Vagge, G; Canepa, G; Capello, M

    2017-06-15

    Ports are complex environments due to their complicated geometry (quays, channels, and piers), the presence of human activities (vessel traffic, shipyards, industries, and discharges), and natural factors (stream and torrent inputs, sea action, and currents). Taking these factors into consideration, we have examined the marine environment of a port from the point of view of the circulation of the water masses, hydrological characteristics, distribution of the sediment grain-size, mineralogical characteristics, and metal concentrations of the bottom sediments. Our results show that, in the case of the Port of Genoa (north-western Italy), the impact of human activities (such as a coal power-plant, oil depots, shipyards, dredging of the bottom sediments, etc.), natural processes (such as currents, fresh water and sediment inputs from the torrents), and the morphology of the basin, are important factors in the sediment, water, and metal distributions that have given rise to a complex environment. Copyright © 2017 Elsevier Ltd. All rights reserved.

  11. Water quality index for assessment of water quality of river ravi at ...

    African Journals Online (AJOL)

    Water quality of River Ravi, a tributary of Indus River System was evaluated by Water Quality Index (WQI) technique. A water quality index provides a single number that expresses overall water quality at a certain location and time based on several water quality parameters. The objective of an index is to turn complex water ...

  12. Sol-Gel Derived Adsorbents with Enzymatic and Complexonate Functions for Complex Water Remediation

    Directory of Open Access Journals (Sweden)

    Roman P. Pogorilyi

    2017-09-01

    Full Text Available Sol-gel technology is a versatile tool for preparation of complex silica-based materials with targeting functions for use as adsorbents in water purification. Most efficient removal of organic pollutants is achieved by using enzymatic reagents grafted on nano-carriers. However, enzymes are easily deactivated in the presence of heavy metal cations. In this work, we avoided inactivation of immobilized urease by Cu (II and Cd (II ions using magnetic nanoparticles provided with additional complexonate (diethylene triamine pentaacetic acid or DTPA functions. Obtained nanomaterials were characterized by Fourier transform infrared spectroscopy (FTIR, thermogravimetric analysis (TGA, and scanning electron microscopy (SEM. According to TGA, the obtained Fe3O4/SiO2-NH2-DTPA nanoadsorbents contained up to 0.401 mmol/g of DTPA groups. In the concentration range Ceq = 0–50 mmol/L, maximum adsorption capacities towards Cu (II and Cd (II ions were 1.1 mmol/g and 1.7 mmol/g, respectively. Langmuir adsorption model fits experimental data in concentration range Ceq = 0–10 mmol/L. The adsorption mechanisms have been evaluated for both of cations. Crosslinking of 5 wt % of immobilized urease with glutaraldehyde prevented the loss of the enzyme in repeated use of the adsorbent and improved the stability of the enzymatic function leading to unchanged activity in at least 18 cycles. Crosslinking of 10 wt % urease on the surface of the particles allowed a decrease in urea concentration in 20 mmol/L model solutions to 2 mmol/L in up to 10 consequent decomposition cycles. Due to the presence of DTPA groups, Cu2+ ions in concentration 1 µmol/L did not significantly affect the urease activity. Obtained magnetic Fe3O4/SiO2-NH2-DTPA-Urease nanocomposite sorbents revealed a high potential for urease decomposition, even in presence of heavy metal ions.

  13. Hydration number and heat of solution in water of tris(ethylenediamine)complexes or several sulfates at infinite dilution

    International Nuclear Information System (INIS)

    Mashima, Michio; Usami, Hiroyasu; Suzuki, Syozi; Takase, Takao

    1975-01-01

    Hydration number and heat of solution in water of eight kinds of tris(ethylenediamine)complexes of nickel(II), cadmium(II) and chromium(III), six kinds of simple salts which mainly consisted of sulfates, seven kinds of chromium(III) complexes with ligand of different valency were determined at infinite dilution (25 0 C) using an ultrasonic interferometer and a micro calorimeter of twin-type. Those of two kinds of cobalt(III) complexes and of two kinds of bis(ethylenediamine)copper(II) complexes were also determined. The additive property held on both bydration number and heat of solution in water of the constituent ions. The average hydration numbers per gram ion were as follows; [Ni(en) 3 ] 2+ : 14, [Cd(en) 3 ] 2+ : 22, [Co(CO 3 ).(NH 3 ) 4 ] + : 24, [Cr(en) 3 ] 3+ : 18, [Cu(en) 2 ] 2+ :15, OH - :5.6 mol. But two values of hydration numbers, 7 and 16, were obtained for a sulfate ion. in the case of tris(ethylenediamine)complex ions with equal valency, those having larger ionic radius of the central metal had greater hydration number. Hydration numbers of [Cr(NH 3 ) 6 ] 3+ (12) were smaller than those of [CrCl 2 (H 2 O) 4 ] + (16) and [CrCl(NH 3 ) 4 (H 2 O)] 2+ (15), and greater than that of [Cr(NCS) 6 ] 3- (6). Thus the change in hydration numbers of chromium(III) complex ions by the valency consisted with the case of cobalt(III) complex ions. The heat of solution in water of these electrolytes except for several sulfates at infinite dilution (25 0 C) were in good agreement with the value of -0.6 kcal/hydrate H 2 O mol. (auth.)

  14. Retrofitting Domestic Hot Water Heaters for Solar Water Heating Systems in Single-Family Houses in a Cold Climate: A Theoretical Analysis

    Directory of Open Access Journals (Sweden)

    Björn Karlsson

    2012-10-01

    Full Text Available One of the biggest obstacles to economic profitability of solar water heating systems is the investment cost. Retrofitting existing domestic hot water heaters when a new solar hot water system is installed can reduce both the installation and material costs. In this study, retrofitting existing water heaters for solar water heating systems in Swedish single-family houses was theoretically investigated using the TRNSYS software. Four simulation models using forced circulation flow with different system configurations and control strategies were simulated and analysed in the study. A comparison with a standard solar thermal system was also presented based on the annual solar fraction. The simulation results indicate that the retrofitting configuration achieving the highest annual performance consists of a system where the existing tank is used as storage for the solar heat and a smaller tank with a heater is added in series to make sure that the required outlet temperature can be met. An external heat exchanger is used between the collector circuit and the existing tank. For this retrofitted system an annual solar fraction of 50.5% was achieved. A conventional solar thermal system using a standard solar tank achieves a comparable performance for the same total storage volume, collector area and reference conditions.

  15. Quantifying kinematic differences between land and water during squats, split squats, and single-leg squats in a healthy population.

    Directory of Open Access Journals (Sweden)

    Anna C Severin

    Full Text Available Aquatic exercises can be used in clinical and sporting disciplines for both rehabilitation and sports training. However, there is limited knowledge on the influence of water immersion on the kinematics of exercises commonly used in rehabilitation and fitness programs. The aim of this study was to use inertial sensors to quantify differences in kinematics and movement variability of bodyweight squats, split squats, and single-leg squats performed on dry land and whilst immersed to the level of the greater trochanter. During two separate testing sessions, 25 active healthy university students (22.3±2.9 yr. performed ten repetitions of each exercise, whilst tri-axial inertial sensors (100 Hz recorded their trunk and lower body kinematics. Repeated-measures statistics tested for differences in segment orientation and speed, movement variability, and waveform patterns between environments, while coefficient of variance was used to assess differences in movement variability. Between-environment differences in segment orientation and speed were portrayed by plotting the mean difference ±95% confidence intervals (CI throughout the tasks. The results showed that the depth of the squat and split squat were unaffected by the changed environment while water immersion allowed for a deeper single leg squat. The different environments had significant effects on the sagittal plane orientations and speeds for all segments. Water immersion increased the degree of movement variability of the segments in all exercises, except for the shank in the frontal plane, which showed more variability on land. Without compromising movement depth, the aquatic environment induces more upright trunk and shank postures during squats and split squats. The aquatic environment allows for increased squat depth during the single-leg squat, and increased shank motions in the frontal plane. Our observations therefore support the use of water-based squat tasks for rehabilitation as

  16. Quantifying kinematic differences between land and water during squats, split squats, and single-leg squats in a healthy population.

    Science.gov (United States)

    Severin, Anna C; Burkett, Brendan J; McKean, Mark R; Wiegand, Aaron N; Sayers, Mark G L

    2017-01-01

    Aquatic exercises can be used in clinical and sporting disciplines for both rehabilitation and sports training. However, there is limited knowledge on the influence of water immersion on the kinematics of exercises commonly used in rehabilitation and fitness programs. The aim of this study was to use inertial sensors to quantify differences in kinematics and movement variability of bodyweight squats, split squats, and single-leg squats performed on dry land and whilst immersed to the level of the greater trochanter. During two separate testing sessions, 25 active healthy university students (22.3±2.9 yr.) performed ten repetitions of each exercise, whilst tri-axial inertial sensors (100 Hz) recorded their trunk and lower body kinematics. Repeated-measures statistics tested for differences in segment orientation and speed, movement variability, and waveform patterns between environments, while coefficient of variance was used to assess differences in movement variability. Between-environment differences in segment orientation and speed were portrayed by plotting the mean difference ±95% confidence intervals (CI) throughout the tasks. The results showed that the depth of the squat and split squat were unaffected by the changed environment while water immersion allowed for a deeper single leg squat. The different environments had significant effects on the sagittal plane orientations and speeds for all segments. Water immersion increased the degree of movement variability of the segments in all exercises, except for the shank in the frontal plane, which showed more variability on land. Without compromising movement depth, the aquatic environment induces more upright trunk and shank postures during squats and split squats. The aquatic environment allows for increased squat depth during the single-leg squat, and increased shank motions in the frontal plane. Our observations therefore support the use of water-based squat tasks for rehabilitation as they appear to

  17. A new concept in preventing water leakage through single-wythe concrete masonry walls

    Energy Technology Data Exchange (ETDEWEB)

    Sauve, D.; Sroka, K.; Nmai, C.

    1999-07-01

    In this paper, the details of a unique patented, water-repellent concrete block design that prevents moisture that enters the core are from reaching interior surfaces are presented. The subject water leakage-controlling concrete masonry unit (WLC CMU) employs a three stage water leakage prevention process, as follows: (1) the use of water-repellent admixtures and performance-optimized mix designs to resist the passage of wind-driven rain through the block and mortar itself; (2) a horizontal beveled edge, and chamfered vertical sides of the block's face shell that provide improved access for proper joint tooling and facilities water drainage away from bed joint areas; and (3) a series of grooves and channels that prevent moisture migration across the block web surfaces, and directs it to the flawed courses where it can be effectively drained from the building envelope. Wind-driven rain tests performed by the National Concrete Masonry Association (NCMA) clearly showed the benefits of WLC CMU technology. Using identical materials, mix design, and block manufacturing equipment, a 99% reduction of moisture penetration to the core area was witnessed twice after 72 hours of ASTM E 514 testing.

  18. Documentation of 50% water conservation in a single process at a beef abattoir.

    Science.gov (United States)

    Drennan, C L; DeOtte, R E; Lawrence, T E

    2017-09-01

    Beef slaughter is water intensive due to stringent food safety requirements. We conducted a study at a commercial beef processor to demonstrate water conservation by modifying the mechanical head wash. We documented the initial nozzle configuration (112 nozzles), water pressure (275kPa), and flowrate (152L/head washed), then developed a 3-D CAD model to identify regions of water use redundancy. The mechanical head wash was modified by reducing nozzle count (72), decreasing pressure (138kPa) and flowrate (78.4L/head). To objectively document visual cleansing, heads were photographed at three locations post decapitation: 1) prior to manual wash, 2) prior to entering, and 3) upon exit of the mechanical head wash. Changes in red saturation between stations 1 and 3 provided an objective measure of relative cleanliness. Prior to altering operating parameters, the post-wash red saturation was 5%; after modification this increased slightly to 7.5%. Water use was reduced by 48.4% without altering head cleanliness acceptance. Copyright © 2017. Published by Elsevier Ltd.

  19. Core-satellites assembly of silver nanoparticles on a single gold nanoparticle via metal ion-mediated complex.

    Science.gov (United States)

    Choi, Inhee; Song, Hyeon Don; Lee, Suseung; Yang, Young In; Kang, Taewook; Yi, Jongheop

    2012-07-25

    We report core-satellites (Au-Ag) coupled plasmonic nanoassemblies based on bottom-up, high-density assembly of molecular-scale silver nanoparticles on a single gold nanoparticle surface, and demonstrate direct observation and quantification of enhanced plasmon coupling (i.e., intensity amplification and apparent spectra shift) in a single particle level. We also explore metal ion sensing capability based on our coupled plasmonic core-satellites, which enabled at least 1000 times better detection limit as compared to that of a single plasmonic nanoparticle. Our results demonstrate and suggest substantial promise for the development of coupled plasmonic nanostructures for ultrasensitive detection of various biological and chemical analytes.

  20. Synthesis and measurements of the optical bandgap of single crystalline complex metal oxide BaCuV2O7 nanowires by UV–VIS absorption

    International Nuclear Information System (INIS)

    Shakir, Imran; Shahid, Muhammad; Aboud, Mohamed F.A.

    2015-01-01

    Highlights: • Synthesis of single crystalline complex metal oxides BaCuV 2 O 7 nanowires. • Surfactant free, economically favorable chemical solution deposition method. • Complex metal oxides nanowires with controlled stoichiometry. • Simply controlling the temperature and thickness of the coated film, we can easily obtain high quality BaCuV 2 O 7 nanowires. - Abstract: The synthesis of single crystalline complex metal oxides BaCuV 2 O 7 nanowires were attained by using surfactant free, economically favorable chemical solution deposition method. A thin layer of BaCuV 2 O 7 nanocrystals is formed by the decomposition of complex metal oxide solution at 150 °C to provide nucleation sites for the growth of nanowires. The synthesized nanowires were typically 1–5 μm long with diameter from 50 to 150 nm. We showed that by simply controlling the temperature and thickness of the coated film, we can easily obtain high quality BaCuV 2 O 7 nanowires. The UV–VIS absorption spectra show indirect bandgap of 2.65 ± 0.05 eV of nanowires. The temperature-dependent resistances of BaCuV 2 O 7 nanowires agree with the exponential correlation, supporting that the conducting carriers are the quasi-free electrons. We believe that our methodology will provides a simple and convenient route for the synthesis of variety of complex metal oxides nanowires with controlled stoichiometry

  1. The influence of complex compost on the aggregate composition and water and air properties of an ordinary chernozem

    Science.gov (United States)

    Belyuchenko, I. S.; Antonenko, D. A.

    2015-07-01

    The influence of complex compost composed of the waste products of the agriculture (semi-rotted cattle manure and plant residues) and chemical industries (phosphogypsum) on the agrophysical properties of an ordinary chernozem (Haplic Chernozem) was studied in the western Ciscaucasian region. In the field experiment, the compost was applied to the plow layer (0-20 cm) in 2007. In five years, the content of agronomically valuable aggregates increased by 7-9%, and their water stability became higher. This resulted in a better aggregation of the plow layer; its bulk density decreased by about 0.1 g/cm3 in comparison with the control plot treated with mineral fertilizers according to traditional technology. The water and air properties of the soil were optimized, which was seen from an increase in the field and total water capacity, total porosity, and soil water storage.

  2. Never Quit: The Complexities of Promoting Social and Academic Excellence at a Single-Gender School for Urban African American Males

    Directory of Open Access Journals (Sweden)

    Marlon C. James

    2010-09-01

    Full Text Available This study explores the experiences of urban African American males at a first year single-gender charter school in the Southern region of the United States. The present case study was based on interviews and focus groups with parents, teachers, students, and the school administrator, and a participant observation of Excel Academy [pseudonym]. The findings of this study suggest that there were four critical instructional complexities that emerged: expectations dissonance, disguised engagement, differential engagement, and expectations overload. Remarkably, these issues were being addressed by a school value created by students and institutionalized by teachers--To Never Quit. Recommendations to address each instructional complexity are explored.

  3. Risk assessment and adaptive runoff utilization in water resource system considering the complex relationship among water supply, electricity generation and environment

    Science.gov (United States)

    Zhou, J.; Zeng, X.; Mo, L.; Chen, L.; Jiang, Z.; Feng, Z.; Yuan, L.; He, Z.

    2017-12-01

    Generally, the adaptive utilization and regulation of runoff in the source region of China's southwest rivers is classified as a typical multi-objective collaborative optimization problem. There are grim competitions and incidence relation in the subsystems of water supply, electricity generation and environment, which leads to a series of complex problems represented by hydrological process variation, blocked electricity output and water environment risk. Mathematically, the difficulties of multi-objective collaborative optimization focus on the description of reciprocal relationships and the establishment of evolving model of adaptive systems. Thus, based on the theory of complex systems science, this project tries to carry out the research from the following aspects: the changing trend of coupled water resource, the covariant factor and driving mechanism, the dynamic evolution law of mutual feedback dynamic process in the supply-generation-environment coupled system, the environmental response and influence mechanism of coupled mutual feedback water resource system, the relationship between leading risk factor and multiple risk based on evolutionary stability and dynamic balance, the transfer mechanism of multiple risk response with the variation of the leading risk factor, the multidimensional coupled feedback system of multiple risk assessment index system and optimized decision theory. Based on the above-mentioned research results, the dynamic method balancing the efficiency of multiple objectives in the coupled feedback system and optimized regulation model of water resources is proposed, and the adaptive scheduling mode considering the internal characteristics and external response of coupled mutual feedback system of water resource is established. In this way, the project can make a contribution to the optimal scheduling theory and methodology of water resource management under uncertainty in the source region of Southwest River.

  4. Transition Metal Complexes Coordinated by Water Soluble Phosphane Ligands: How Cyclodextrins Can Alter the Coordination Sphere?

    Directory of Open Access Journals (Sweden)

    Michel Ferreira

    2017-01-01

    Full Text Available The behaviour of platinum(II and palladium(0 complexes coordinated by various hydrosoluble monodentate phosphane ligands has been investigated by 31P{1H} NMR spectroscopy in the presence of randomly methylated β-cyclodextrin (RAME-β-CD. This molecular receptor can have no impact on the organometallic complexes, induce the formation of phosphane low-coordinated complexes or form coordination second sphere species. These three behaviours are under thermodynamic control and are governed not only by the affinity of RAME-β-CD for the phosphane but also by the phosphane stereoelectronic properties. When observed, the low-coordinated complexes may be formed either via a preliminary decoordination of the phosphane followed by a complexation of the free ligand by the CD or via the generation of organometallic species complexed by CD which then lead to expulsion of ligands to decrease their internal steric hindrance.

  5. Whey Peptide-Iron Complexes Increase the Oxidative Stability of Oil-in-Water Emulsions in Comparison to Iron Salts.

    Science.gov (United States)

    Caetano-Silva, Maria Elisa; Barros Mariutti, Lilian Regina; Bragagnolo, Neura; Bertoldo-Pacheco, Maria Teresa; Netto, Flavia Maria

    2018-02-28

    Food fortification with iron may favor lipid oxidation in both food matrices and the human body. This study aimed at evaluating the effect of peptide-iron complexation on lipid oxidation catalyzed by iron, using oil-in-water (O/W) emulsions as a model system. The extent of lipid oxidation of emulsions containing iron salts (FeSO 4 or FeCl 2 ) or iron complexes (peptide-iron complexes or ferrous bisglycinate) was evaluated during 7 days, measured as primary (peroxide value) and secondary products (TBARS and volatile compounds). Both salts catalyzed lipid oxidation, leading to peroxide values 2.6- to 4.6-fold higher than the values found for the peptide-iron complexes. The addition of the peptide-iron complexes resulted in the formation of lower amounts of secondary volatiles of lipid oxidation (up to 78-fold) than those of iron salts, possibly due to the antioxidant activity of the peptides and their capacity to keep iron apart from the lipid phase, since the iron atom is coordinated and takes part in a stable structure. The peptide-iron complexes showed potential to reduce the undesirable sensory changes in food products and to decrease the side effects related to free iron and the lipid damage of cell membranes in the organism, due to the lower reactivity of iron in the complexed form.

  6. Detection and Characterization of ZnO Nanoparticles in Surface and Waste Waters Using Single Particle ICPMS.

    Science.gov (United States)

    Hadioui, Madjid; Merdzan, Vladimir; Wilkinson, Kevin J

    2015-05-19

    The increasing production of ZnO nanoparticles (nZnO) makes their analysis and characterization extremely important from an ecological risk perspective, especially at the low concentrations at which they are expected to be found in natural waters. Single particle ICPMS (SP-ICPMS) is one of the few techniques available to detect and characterize nanoparticles at environmentally relevant concentrations. Unfortunately, at the very low particle concentrations where SP-ICPMS is performed, significant dissolution of the nZnO generally increases background levels of dissolved Zn to the point where measurements are not generally possible. By hyphenating SP-ICPMS with an ion-exchange resin, it was possible to characterize and quantify nZnO in order to gain insight into the nature of the nZnO in natural waters. Spiked and unspiked water samples were analyzed using a SP-ICPMS that was coupled to a column containing a strong metal binding resin (Chelex 100). In addition to the detection of ZnO nanoparticles and the determination of a size distribution in natural waters, it was possible to partition the dissolved Zn among free and/or labile and strongly bound Zn fractions. In two natural waters, a high proportion (ca. 93-100%) of dissolved Zn was measured, and the residual ZnO particles were mainly composed of small agglomerates (average sizes ranging from 133.6 to 172.4 nm in the surface water and from 167.6 to 216.4 nm in the wastewater effluent). Small numbers of small nanoparticles were also detected in nonspiked waters.

  7. Development of a novel method for simultaneous concentration of viruses and protozoa from a single water sample.

    Science.gov (United States)

    Haramoto, Eiji; Katayama, Hiroyuki; Asami, Mari; Akiba, Michihiro

    2012-06-01

    A novel method, electronegative membrane-vortex (EMV) method, was developed for simultaneous concentration of viruses and protozoa from a single water sample. Viruses and protozoa in a water sample were mixed with a cation solution and adsorbed on an electronegative membrane. Concentrated virus and protozoa samples were obtained as supernatant and pellet fractions, respectively, by vigorous vortex mixing of the membrane and centrifugation of the eluted material. The highest recovery efficiencies of model microbes from river water and tap water by this EMV method were obtained using a mixed cellulose ester membrane with a pore size of 0.45 μm (Millipore) as the electronegative membrane and MgCl(2) as the cation solution. The recovery was 27.7-86.5% for poliovirus, 25.7-68.3% for coliphage Qβ, 28.0-60.0% for Cryptosporidium oocysts, and 35.0-53.0% for Giardia cysts. The EMV method detected successfully indigenous viruses and protozoa in wastewater and river water samples from the Kofu basin, Japan, showing an overall positive rate of 100% (43/43) for human adenovirus, 79% (34/43) for norovirus GI, 65% (28/43) for norovirus GII, 23% (10/43) for Cryptosporidium oocysts, and 60% (26/43) for Giardia cysts. By direct DNA sequencing, a total of four genotypes (AI, AII, B, and G) of Giardia intestinalis were identified in the water samples, indicating that the river water was contaminated with feces from various mammals, including humans. Copyright © 2012 Elsevier B.V. All rights reserved.

  8. Organic geochemistry of deep ground waters from the Palo Duro Basin, Texas: implications for radionuclide complexation, ground-water origin, and petroleum exploration

    International Nuclear Information System (INIS)

    Means, J.L.; Hubbard, N.J.

    1985-05-01

    This report describes the organic geochemistry of 11 ground-water samples from the Palo Duro Basin, Texas and discusses the implications of their organic geochemical compositions in terms of radionuclide complexation, ground-water origin, and the petroleum potential of two candidate repository sites in Deaf Smith and Swisher Counties. Short-chain aliphatic acid anions are the principal organic constituents present. Stability constant data and simple chemical equilibria calculations suggest that short-chain aliphatic acids are relatively weak complexing agents. The extent of complexation of a typical actinide by selected inorganic ligands present in these brines is expected to far outweigh actinide complexation by the aliphatic acid anions. Various lines of evidence suggest that some portion of the bromide concentrations in the brines is derived from the same source as the short-chain aliphatic acid anions. When the postulated organic components are subtracted from total bromide concentrations, the origins of the Palo Duro brines, based on chloride versus bromide relationships, appear largely consistent with origins based on isotopic evidence. The short-chain aliphatic acid anion content of the Palo Duro brines is postulated to have been much greater in the geologic past. Aliphatic acid anions are but one of numerous petroleum proximity indicators, which consistently suggest a greater petroleum exploration potential for the area surrounding the Swisher County site than the region encompassing the candidate site in Deaf Smith County. Short-chain aliphatic acid anions appear to provide a useful petroleum exploration tool as long as the complex reactions that may dimish their concentrations in ground water are recognized. 71 refs., 10 figs., 10 tabs

  9. Water softening by single-bowl ion exchange filter efficiency estimate and improvement

    OpenAIRE

    Kostygin, V. A.; Stolyarenko, G. S.; Kochetov, G. M.; Tugay, A. M.; Vashchenko, V. N.

    2014-01-01

    The article presents results of experimental investigations of the water softener in a laboratory installation of uninterruptible countercurrent ion exchange filter, which has a movable layer of ion exchange material. The installation provides for two simultaneous processes: counter ion sorption and regeneration of the sorbent with the processing capability of the sorbent in the regeneration zone by ultrasonic radiation.

  10. Connecting diffusion and entropy of bulk water at the single particle ...

    Indian Academy of Sciences (India)

    DEBASIS SAHA

    coefficients of water molecules at these temperatures. We find that diffusion also shows the well-known fragile to strong crossover transition at around the same temperature where transition in entropy values has been seen. We have calculated both kinetic and thermodynamic fragilities and crossover points using diffusion ...

  11. Dichloro (bis[diphenylthiourea] cadmium complex as a precursor for HDA-capped CdS nanoparticles and their solubility in water

    Directory of Open Access Journals (Sweden)

    Tshinyadzo R. Tshikhudo

    2010-07-01

    Full Text Available A single-source precursor route has been explored by using the diphenylthiourea cadmium complex as the source of cadmium sulphide (CdS nanoparticles. The reaction was carried out using hexadecylamine (HDA as the solvent and stabilising agent for the particles. The phenylthiourea complex was synthesised and characterised by means of a combination of spectroscopic techniques, microanalysis and X-ray crystal structural analysis. The diphenylthiourea complex was thermolysed in HDA at 120 °C for 1 h to produce CdS nanoparticles. The CdS nanoparticles prepared were made water-soluble via a ligand exchange reaction involving the use of pyridine to displace HDA. The pyridine was, in turn, replaced by glucose and glucuronic acid. The absorption and emission spectra showed the typical features of quantum confinement for the nanoparticles for both HDA-capped and glucose- or glucuronic acid-capped CdS nanoparticles. The change in the capping groups, from HDA to glucose and glucuronic acid, resulted in absorption and emission features that were almost similar, with only slight red-shifting and tailing.

  12. Binary and ternary new water soluble copper(II) complexes of L-tyrosine and substituted 1,10-phenanthrolines: Effect of substitution on DNA interactions and cytotoxicities

    Science.gov (United States)

    İnci, Duygu; Aydın, Rahmiye; Vatan, Özgür; Yılmaz, Dilek; Gençkal, Hasene Mutlu; Zorlu, Yunus; Cavaş, Tolga

    2015-06-01

    Binary and ternary water soluble copper(II) complexes - [Cu(nphen)2(H2O)](NO3)2·H2O (1), [Cu(phen)2(H2O)](NO3)2 (2), [Cu(nphen)(L-tyr)(H2O)]NO3·2H2O (3), [Cu(phen)(tyr)(H2O)] NO3·2H2O (4) - and diquarternary salts of nphen and phen (nphen = 5-nitro-1,10-phenanthroline, phen = 1,10-phenanthroline and tyr = L-tyrosine) have been synthesized and characterized by CHN analysis, 1H NMR, 13C NMR and IR spectroscopy, thermal analysis and single crystal X-ray diffraction techniques. The CT-DNA binding properties of these compounds have been investigated by thermal denaturation measurements, absorption and emission spectroscopy. The supercoiled pUC19 plasmid DNA cleavage activity of these compounds has been explored by agarose gel electrophoresis. The cytotoxicity of these compounds against MCF-7, Caco-2, A549 cancer cells and BEAS-2B healthy cells was also studied by using XTT method. The complexes 1-4 exhibit significant high cytotoxicity with low IC50 values in compared with cisplatin. The effect of the substituents of phen and coordinated amino acid in the above complexes are presented and discussed.

  13. Interactions of the "piano-stool" [ruthenium(II)(η(6) -arene)(quinolone)Cl](+) complexes with water; DFT computational study.

    Science.gov (United States)

    Zábojníková, Tereza; Cajzl, Radim; Kljun, Jakob; Chval, Zdeněk; Turel, Iztok; Burda, Jaroslav V

    2016-07-15

    Full optimizations of stationary points along the reaction coordinate for the hydration of several quinolone Ru(II) half-sandwich complexes were performed in water environment using the B3PW91/6-31+G(d)/PCM/UAKS method. The role of diffuse functions (especially on oxygen) was found crucial for correct geometries along the reaction coordinate. Single-point (SP) calculations were performed at the B3LYP/6-311++G(2df,2pd)/DPCM/saled-UAKS level. In the first part, two possible reaction mechanisms-associative and dissociative were compared. It was found that the dissociative mechanism of the hydration process is kinetically slightly preferred. Another important conclusion concerns the reaction channels. It was found that substitution of chloride ligand (abbreviated in the text as dechlorination reaction) represents energetically and kinetically the most feasible pathway. In the second part the same hydration reaction was explored for reactivity comparison of the Ru(II)-complexes with several derivatives of nalidixic acid: cinoxacin, ofloxacin, and (thio)nalidixic acid. The hydration process is about four orders of magnitude faster in a basic solution compared to neutral/acidic environment with cinoxacin and nalidixic acid as the most reactive complexes in the former and latter environments, respectively. The explored hydration reaction is in all cases endergonic; nevertheless the endergonicity is substantially lower (by ∼6 kcal/mol) in basic environment. © 2016 Wiley Periodicals, Inc. © 2016 Wiley Periodicals, Inc.

  14. Evaluation of Hanford Single-Shell Waste Tanks Suspected of Water Intrusion

    International Nuclear Information System (INIS)

    Feero, Amie J.; Washenfelder, Dennis J.; Johnson, Jeremy M.; Schofield, John S.

    2013-01-01

    Intrusions evaluations for twelve single-shell tanks were completed in 2013. The evaluations consisted of remote visual inspections, data analysis, and calculations of estimated intrusion rates. The observation of an intrusion or the preponderance of evidence confirmed that six of the twelve tanks evaluated had intrusions. These tanks were tanks 241-A-103, BX-101, BX-103, BX-110, BY-102, and SX-106

  15. A model of reaction field in gas-injected arc-in-water method to synthesize single-walled carbon nanohorns: Influence of water temperature

    International Nuclear Information System (INIS)

    Poonjarernsilp, Chantamanee; Sano, Noriaki; Tamon, Hajime; Charinpanitkul, Tawatchai

    2009-01-01

    The method to synthesize single-walled carbon nanohorns (SWCNHs) using gas-injected arc in water (GI-AIW) has been experimentally studied. GI-AIW is known as one of the cost-effective methods to obtain SWCNHs. It was revealed that the yield of SWCNHs significantly decreases with the increase in water temperature although the purity of SWCNHs is not dependent on the temperature change. Then the model of relevant reactions in the GI-AIW system was proposed by accounting the emission of carbon vapor, formation of SWCNHs, and diffusion of water vapor in three zones inside the cathode hole (arc plasma zone, quenching zone, and downstream zone). The side reaction between H 2 O and C produces H 2 gas and consumes a certain amount of carbon vapor, resulting in the hindered SWCNH formation. Moreover the observation of the optical spectra emitting from the arc plasma zone strongly supported that the H 2 generating reaction does not occur at arc plasma zone since N 2 flow can purge H 2 O out. The model proposed in this study can precisely explain the correlation between H 2 gas production and water temperature.

  16. Parameterization of light absorption by components of seawater in optically complex coastal waters of the Crimea Peninsula (Black Sea).

    Science.gov (United States)

    Dmitriev, Egor V; Khomenko, Georges; Chami, Malik; Sokolov, Anton A; Churilova, Tatyana Y; Korotaev, Gennady K

    2009-03-01

    The absorption of sunlight by oceanic constituents significantly contributes to the spectral distribution of the water-leaving radiance. Here it is shown that current parameterizations of absorption coefficients do not apply to the optically complex waters of the Crimea Peninsula. Based on in situ measurements, parameterizations of phytoplankton, nonalgal, and total particulate absorption coefficients are proposed. Their performance is evaluated using a log-log regression combined with a low-pass filter and the nonlinear least-square method. Statistical significance of the estimated parameters is verified using the bootstrap method. The parameterizations are relevant for chlorophyll a concentrations ranging from 0.45 up to 2 mg/m(3).

  17. Salinity-dependent toxicity of water-dispersible, single-walled carbon nanotubes to Japanese medaka embryos.

    Science.gov (United States)

    Kataoka, Chisato; Nakahara, Kousuke; Shimizu, Kaori; Kowase, Shinsuke; Nagasaka, Seiji; Ifuku, Shinsuke; Kashiwada, Shosaku

    2017-04-01

    To investigate the effects of salinity on the behavior and toxicity of functionalized single-walled carbon nanotubes (SWCNTs), which are chemical modified nanotube to increase dispersibility, medaka embryos were exposed to non-functionalized single-walled carbon nanotubes (N-SWCNTs), water-dispersible, cationic, plastic-polymer-coated, single-walled carbon nanotubes (W-SWCNTs), or hydrophobic polyethylene glycol-functionalized, single-walled carbon nanotubes (PEG-SWCNTs) at different salinities, from freshwater to seawater. As reference nanomaterials, we tested dispersible chitin nanofiber (CNF), chitosan-chitin nanofiber (CCNF) and chitin nanocrystal (CNC, i.e. shortened CNF). Under freshwater conditions, with exposure to 10 mg l -1  W-SWCNTs, the yolk sacks of 57.8% of embryos shrank, and the remaining embryos had a reduced heart rate, eye diameter and hatching rate. Larvae had severe defects of the spinal cord, membranous fin and tail formation. These toxic effects increased with increasing salinity. Survival rates declined with increasing salinity and reached 0.0% in seawater. In scanning electron microscope images, W-SWCNTs, CNF, CCNF and CNC were adsorbed densely over the egg chorion surface; however, because of chitin's biologically harmless properties, only W-SWCNTs had toxic effects on the medaka eggs. No toxicity was observed from N-SWCNT and PEG-SWCNT exposure. We demonstrated that water dispersibility, surface chemistry, biomedical properties and salinity were important factors in assessing the aquatic toxicity of nanomaterials. Copyright © 2016 John Wiley & Sons, Ltd. Copyright © 2016 John Wiley & Sons, Ltd.

  18. Groundwater Modeling in Support of Water Resources Management and Planning under Complex Climate, Regulatory, and Economic Stresses

    Directory of Open Access Journals (Sweden)

    Emin C. Dogrul

    2016-12-01

    Full Text Available Groundwater is an important resource that meets part or all of the water demand in many developed basins. Since it is an integral part of the hydrologic cycle, management of groundwater resources must consider not only the management of surface flows but also the variability in climate. In addition, agricultural and urban activities both affect the availability of water resources and are affected by it. Arguably, the Central Valley of the State of California, USA, can be considered a basin where all stresses that can possibly affect the management of groundwater resources seem to have come together: a vibrant economy that depends on water, a relatively dry climate, a disparity between water demand and availability both in time and space, heavily managed stream flows that are susceptible to water quality issues and sea level rise, degradation of aquifer conditions due to over-pumping, and degradation of the environment with multiple species becoming endangered. Over the past fifteen years, the California Department of Water Resources has developed and maintained the Integrated Water Flow Model (IWFM to aid in groundwater management and planning under complex, and often competing, requirements. This paper will describe features of IWFM as a generic modeling tool, and showcase several of its innovative applications within California.

  19. A complex network theory approach for optimizing contamination warning sensor location in water distribution networks

    OpenAIRE

    Nazempour, Rezvan; Monfared, Mohammad Ali Saniee; Zio, Enrico

    2016-01-01

    Drinking water for human health and well-being is crucial. Accidental and intentional water contamination can pose great danger to consumers. Optimal design of a system that can quickly detect the presence of contamination in a water distribution network is very challenging for technical and operational reasons. However, on the one hand improvement in chemical and biological sensor technology has created the possibility of designing efficient contamination detection systems. On the other hand...

  20. Increased water resistance of paper treated with amylose-fatty ammonium salt inclusion complexes

    Science.gov (United States)

    Amylose inclusion complexes were prepared from high amylose corn starch and the HCl salts of hexadecylamine and octadecylamine. Solutions of the complexes were applied to paper at concentrations of 2-4%. After the treated papers were dried, sodium hydroxide solution was applied to convert the adsorb...

  1. Resolubilization of Protein from Water-Insoluble Phlorotannin-Protein Complexes upon Acidification

    NARCIS (Netherlands)

    Vissers, Anne M.; Blok, Annelies E.; Westphal, Adrie H.; Hendriks, Wouter H.; Gruppen, Harry; Vincken, Jean Paul

    2017-01-01

    Marine phlorotannins (PhT) from Laminaria digitata might protect feed proteins from ruminal digestion by formation of insoluble non-covalent tannin-protein complexes at rumen pH (6-7). Formation and disintegration of PhT-protein complexes was studied with β-casein (random coil) and bovine serum

  2. Complex Formation of Selected Radionuclides with Ligands Commonly Found in Ground Water: Low Molecular Organic Acids

    DEFF Research Database (Denmark)

    Jensen, Bror Skytte; Jensen, H.

    1985-01-01

    A general approach to the analysis of potentiometric data on complex formation between cations and polybasic amphoteric acids is described. The method is used for the characterisation of complex formation between Cs+, Sr2+, Co2+, La 3+, and Eu3+ with a α-hydroxy acids, tartaric acid and citric acid...

  3. Design of a multi-agent hydroeconomic model to simulate a complex human-water system: Early insights from the Jordan Water Project

    Science.gov (United States)

    Yoon, J.; Klassert, C. J. A.; Lachaut, T.; Selby, P. D.; Knox, S.; Gorelick, S.; Rajsekhar, D.; Tilmant, A.; Avisse, N.; Harou, J. J.; Gawel, E.; Klauer, B.; Mustafa, D.; Talozi, S.; Sigel, K.

    2015-12-01

    Our work focuses on development of a multi-agent, hydroeconomic model for purposes of water policy evaluation in Jordan. The model adopts a modular approach, integrating biophysical modules that simulate natural and engineered phenomena with human modules that represent behavior at multiple levels of decision making. The hydrologic modules are developed using spatially-distributed groundwater and surface water models, which are translated into compact simulators for efficient integration into the multi-agent model. For the groundwater model, we adopt a response matrix method approach in which a 3-dimensional MODFLOW model of a complex regional groundwater system is converted into a linear simulator of groundwater response by pre-processing drawdown results from several hundred numerical simulation runs. Surface water models for each major surface water basin in the country are developed in SWAT and similarly translated into simple rainfall-runoff functions for integration with the multi-agent model. The approach balances physically-based, spatially-explicit representation of hydrologic systems with the efficiency required for integration into a complex multi-agent model that is computationally amenable to robust scenario analysis. For the multi-agent model, we explicitly represent human agency at multiple levels of decision making, with agents representing riparian, management, supplier, and water user groups. The agents' decision making models incorporate both rule-based heuristics as well as economic optimization. The model is programmed in Python using Pynsim, a generalizable, open-source object-oriented code framework for modeling network-based water resource systems. The Jordan model is one of the first applications of Pynsim to a real-world water management case study. Preliminary results from a tanker market scenario run through year 2050 are presented in which several salient features of the water system are investigated: competition between urban and

  4. Sr isotope tracing of multiple water sources in a complex river system, Noteć River, central Poland

    International Nuclear Information System (INIS)

    Zieliński, Mateusz; Dopieralska, Jolanta; Belka, Zdzislaw; Walczak, Aleksandra; Siepak, Marcin; Jakubowicz, Michal

    2016-01-01

    Anthropogenic impact on surface waters and other elements in the environment was investigated in the Noteć River basin in central Poland. The approach was to trace changes in the Sr isotope composition ( 87 Sr/ 86 Sr) and concentration in space and time. Systematic sampling of the river water shows a very wide range of 87 Sr/ 86 Sr ratios, from 0.7089 to 0.7127. This strong variation, however, is restricted to the upper course of the river, whereas the water in the lower course typically shows 87 Sr/ 86 Sr values around 0.7104–0.7105. Variations in 87 Sr/ 86 Sr are associated with a wide range of Sr concentrations, from 0.14 to 1.32 mg/L. We find that strong variations in 87 Sr/ 86 Sr and Sr concentrations can be accounted for by mixing of two end-members: 1) atmospheric waters charged with Sr from the near-surface weathering and wash-out of Quaternary glaciogenic deposits, and 2) waters introduced into the river from an open pit lignite mine. The first reservoir is characterized by a low Sr content and high 87 Sr/ 86 Sr ratios, whereas mine waters display opposite characteristics. Anthropogenic pollution is also induced by extensive use of fertilizers which constitute the third source of Sr in the environment. The study has an important implication for future archeological studies in the region. It shows that the present-day Sr isotope signatures of river water, flora and fauna cannot be used unambiguously to determine the “baseline” for bioavailable 87 Sr/ 86 Sr in the past. - Highlights: • Sr isotopes fingerprint water sources and their interactions in a complex river system. • Mine waters and fertilizers are critical anthropogenic additions in the river water. • Limited usage of environmental isotopic data in archeological studies. • Sr budget of the river is dynamic and temporary.

  5. Instrumentation Suite for Acoustic Propagation Measurements in Complex Shallow Water Environments

    Data.gov (United States)

    Federal Laboratory Consortium — FUNCTION: Obtain at-sea measurements to test theoretical and modeling predictions of acoustic propagation in dynamic, inhomogeneous, and nonisotropic shallow water...

  6. Application of a single root-scale model to improve macroscopic modeling of root water uptake: focus on osmotic stress

    Science.gov (United States)

    Jorda, Helena; Perelman, Adi; Lazarovitch, Naftali; Vanderborght, Jan

    2017-04-01

    Root water uptake is a fundamental process in the hydrological cycle and it largely regulates the water balance in the soil vadose zone. Macroscopic stress functions are currently used to estimate the effect of salinity on root water uptake. These functions commonly assume stress to be a function of bulk salinity and of the plant sensitivity to osmotic stress expressed as the salinity at which transpiration is reduced by half or so called tolerance value. However, they fail to integrate additional relevant factors such as atmospheric conditions or root architectural traits. We conducted a comprehensive simulation study on a single root using a 3-D physically-based model that resolves flow and transport to individual root segments and that couples flow in the soil and root system. The effect of salt concentrations on root water uptake was accounted for by including osmotic water potential gradients between the solution at the soil root interface and the root xylem sap in the hydraulic gradient between the soil and root. A large set of factors were studied, namely, potential transpiration rate and dynamics, root length density (RLD), irrigation water quality and irrigation frequency, and leaching fraction. Results were fitted to the macroscopic function developed by van Genuchten and Hoffman (1984) and the dependency of osmotic stress and the fitted macroscopic parameters on the studied factors was evaluated. Osmotic stress was found to be highly dependent on RLD. Low RLDs result in a larger stress to the plant due to high evaporative demand per root length unit. In addition, osmotic stress was positively correlated to potential transpiration rate, and sinusoidal potential transpiration lead to larger stress than when imposed as a constant boundary condition. Macroscopic parameters are usually computed as single values for each crop and used for the entire growing season. However, our study shows that both tolerance value and shape parameter p from the van Genuchten

  7. Temperature measurement of single evaporating water droplets in a nitrogen flow using spontaneous Raman scattering.

    Science.gov (United States)

    Heinisch, Christian; Wills, Jon B; Reid, Jonathan P; Tschudi, Theo; Tropea, Cameron

    2009-11-14

    The evaporation dynamics of stationary water droplets held within an electrodynamic trap are investigated in a nitrogen flow of variable velocity. In particular, the influence of the nitrogen gas flow on the temperature of the evaporating water droplets is studied. By applying a contact free measurement technique, based on spontaneous Raman scattering, time averaged and time resolved measurements of temperature in the droplet volume are compared. This technique determines the temperature from an intensity ratio in the OH stretching band of the Stokes-Raman scattering after calibration. The measured trends in temperature over the first 5 s of evaporation are found to be in agreement with theoretical calculations of the heat and mass transfer rates.

  8. On the photoabsorption by permanganate ions in vacuo and the role of a single water molecule. New experimental benchmarks for electronic structure theory.

    Science.gov (United States)

    Houmøller, Jørgen; Kaufman, Sydney H; Støchkel, Kristian; Tribedi, Lokesh C; Brøndsted Nielsen, Steen; Weber, J Mathias

    2013-04-15

    We report electronic spectra of mass-selected MnO4(-) and MnO4(-)⋅H2O using electronic photodissociation spectroscopy. Bare MnO4(-) fragments by formation of MnO3(-) and MnO2(-), while the hydrated complex predominantly decays by loss of the water molecule. The band in the visible spectral region shows a well-resolved vibrational progression consistent with the excitation of a Mn-O stretching mode. The presence of a single water molecule does not significantly perturb the spectrum of MnO4(-). Comparison with the UV/Vis absorption spectrum of permanganate in aqueous solution shows that complete hydration causes a small blueshift, while theoretical models including a dielectric medium have predicted a redshift. The experimental data can be used as benchmarks for electronic structure theory methods, which usually predict electronic spectra in the absence of a chemical environment. Copyright © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  9. Single effect green house type solar still for portable water supply ...

    African Journals Online (AJOL)

    The Hydrogen ion concentration (pH) increased from 5.79 to 6.93 while the electrolytic conductivity decreased from 1.38x10-8 to 7.16x10-8Ωm-1 and resistivity increased from 7.03x108 to 8.87x108Ωm. A comparison of the values of these parameters for the purified water from the solar still with that expected for standard ...

  10. Indirect Solar Water Heating in Single-Family, Zero Energy Ready Homes

    Energy Technology Data Exchange (ETDEWEB)

    Aldrich, Robb [Steven Winters Associates, Inc., Norwalk, CT (United States)

    2016-02-01

    In western Massachusetts, an affordable housing developer built a community of 20 homes with the goal of approaching zero energy consumption. In addition to excellent thermal envelopes and photovoltaic systems, the developer installed a solar domestic hot water (SDHW) system on each home. The Consortium for Advanced Residential Buildings (CARB), a U.S. Department of Energy Building America research team, commissioned some of the systems, and CARB was able to monitor detailed performance of one system for 28 months.

  11. Managing the Drivers of Air Flow and Water Vapor Transport in Existing Single Family Homes (Revised)

    Energy Technology Data Exchange (ETDEWEB)

    Cummings, J.; Withers, C.; Martin, E.; Moyer, N.

    2012-10-01

    This document focuses on managing the driving forces which move air and moisture across the building envelope. While other previously published Measure Guidelines focus on elimination of air pathways, the ultimate goal of this Measure Guideline is to manage drivers which cause air flow and water vapor transport across the building envelope (and also within the home), control air infiltration, keep relative humidity (RH) within acceptable limits, avoid combustion safety problems, improve occupant comfort, and reduce house energy use.

  12. A high-throughput 2D-analytical technique to obtain single protein parameters from complex cell lysates for in silico process development of ion exchange chromatography.

    Science.gov (United States)

    Kröner, Frieder; Elsäßer, Dennis; Hubbuch, Jürgen

    2013-11-29

    The accelerating growth of the market for biopharmaceutical proteins, the market entry of biosimilars and the growing interest in new, more complex molecules constantly pose new challenges for bioseparation process development. In the presented work we demonstrate the application of a multidimensional, analytical separation approach to obtain the relevant physicochemical parameters of single proteins in a complex mixture for in silico chromatographic process development. A complete cell lysate containing a low titre target protein was first fractionated by multiple linear salt gradient anion exchange chromatography (AEC) with varying gradient length. The collected fractions were subsequently analysed by high-throughput capillary gel electrophoresis (HT-CGE) after being desalted and concentrated. From the obtained data of the 2D-separation the retention-volumes and the concentration of the single proteins were determined. The retention-volumes of the single proteins were used to calculate the related steric-mass action model parameters. In a final evaluation experiment the received parameters were successfully applied to predict the retention behaviour of the single proteins in salt gradient AEC. Copyright © 2013 Elsevier B.V. All rights reserved.

  13. Assessment of complex water pollution with heavy metals and Pyrethroid pesticides on transcript levels of metallothionein and immune related genes.

    Science.gov (United States)

    Ghazy, Haneen A; Abdel-Razek, Mohamed A S; El Nahas, Abeer F; Mahmoud, Shawky

    2017-09-01

    Alteration of immunological function of an aquatic organism can be used as an indicator for evaluating the direct effect of exposure to pollutants. The aim of this work is to assess the impact of complex water pollution with special reference to Pyrethroid pesticides and heavy metals on mRNA transcript levels of Metallothionine and some immune related genes of Nile tilapia (Oreochromas Niloticus). Residues of six heavy metals and six Pyrethroid were assessed in water as well as fish tissues at three different sites of Lake Burullus, located at Northern Egypt. Variations of water physicochemical properties associated with different levels of heavy metals at the three different sections were recorded. Tissue residues of Fe, Mn and Zn, Cu, Ni exceed water levels in contrast to elevated water level of Pb. All assessed Pyrethroids are detected in fish tissue samples with higher concentration (3-42 folds) than that found in water samples especially Cypermethrin. Significant down-regulation of expression levels of metallothionein (MT) at the three sections of the lake was observed. The expression of immune related genes (IgM) and inflammatory cytokines (TNF, IL.8 and IL.1) were affected. IgM and TNF were significantly down-regulated at eastern and western section of the lake; meanwhile the expression of IL8 is down regulated at the three sections of the lack. IL1 was significantly up-regulated at eastern and middle sections. We conclude that, variable gene expression of MT and immune-related genes at the three sections of the lack impose different response to complex water pollution in relation to variable aquatic environment. Copyright © 2017 Elsevier Ltd. All rights reserved.

  14. Integrative modelling coupled with ion mobility mass spectrometry reveals structural features of the clamp loader in complex with single-stranded DNA binding protein.

    Science.gov (United States)

    Politis, Argyris; Park, Ah Young; Hall, Zoe; Ruotolo, Brandon T; Robinson, Carol V

    2013-11-29

    DNA polymerase III, a decameric 420-kDa assembly, simultaneously replicates both strands of the chromosome in Escherichia coli. A subassembly of this holoenzyme, the seven-subunit clamp loader complex, is responsible for loading the sliding clamp (β2) onto DNA. Here, we use structural information derived from ion mobility mass spectrometry (IM-MS) to build three-dimensional models of one form of the full clamp loader complex, γ3δδ'ψχ (254 kDa). By probing the interaction between the clamp loader and a single-stranded DNA (ssDNA) binding protein (SSB4) and by identifying two distinct conformational states, with and without ssDNA, we assemble models of ψχ-SSB4 (108 kDa) and the clamp loader-SSB4 (340 kDa) consistent with IM data. A significant increase in measured collision cross-section (~10%) of the clamp loader-SSB4 complex upon DNA binding suggests large conformational rearrangements. This DNA bound conformation represents the active state and, along with the presence of ψχ, stabilises the clamp loader-SSB4 complex. Overall, this study of a large heteromeric complex analysed by IM-MS, coupled with integrative modelling, highlights the potential of such an approach to reveal structural features of previously unknown complexes of high biological importance. Copyright © 2013 Elsevier Ltd. All rights reserved.

  15. Synthesis, crystal growth and characterization of bioactive material: 2-amino-1H-benzo[d]imidazol-3-ium salicylate single crystal-a proton transfer molecular complex

    Science.gov (United States)

    Fathima, K. Saiadali; Anitha, K.

    2017-05-01

    The 1:1 molecular adducts 2-aminobenzimidazolium salicylate (ABIS) single crystal was synthesized and grown from 2-aminobenzimidazole (ABI) as a donor and salicylic acid (SA) as an acceptor. The cell parameter was determined using single crystal X-Ray diffraction method and the complex ABIS belongs to monoclinic system. The spectroscopic studies showed that ABIS crystal was an ion pair complex. The FTIR and Raman spectra showed that the presence of O-H, C=N, C=O vibration which confirms the proton transfer from SA to ABI. The UV-Vis spectrum exhibited a visible band at 359nm for ABIS due to the salicylate anion of the molecule. Further the antimicrobial activity of ABIS complex against Staphylococcus aureus, klebsiella pneumonia, Pseudomonas eruginos and E.coli pathogens was investigated. So the complex molecule inhibits both Gram positive and Gram negative bacterial. It is found that benzimidazole with aminogroup at position 2 increases the general antimicrobial activities of ABIS crystal.

  16. Improved water resource management using three dimensional groundwater modelling for a highly complex environmental

    Science.gov (United States)

    Moeck, Christian; Affolter, Annette; Radny, Dirk; Auckenthaler, Adrian; Huggenberger, Peter; Schirmer, Mario

    2017-04-01

    Proper allocation and management of groundwater is an important and critical challenge under rising water demands of various environmental sectors but good groundwater quality is often limited because of urbanization and contamination of aquifers. Given the predictive capability of groundwater models, they are often the only viable means of providing input to water management decisions. However, modelling flow and transport processes can be difficult due to their unknown subsurface heterogeneity and typically unknown distribution of contaminants. As a result water resource management tasks are based on uncertain assumption on contaminants patterns and this uncertainty is typically not incorporated into the assessment of risks associated with different proposed management scenarios. A three-dimensional groundwater model was used to improve water resource management for a study area, where drinking water production is close to different former landfills and industrial areas. To avoid drinking water contamination, artificial groundwater recharge with surface water into the gravel aquifer is used to create a hydraulic barrier between contaminated sites and drinking water extraction wells. The model was used for simulating existing and proposed water management strategies as a tool to ensure the utmost security for drinking water. A systematic evaluation of the flow direction and magnitude between existing observation points using a newly developed three point estimation method for a large amount of scenarios was carried out. Due to the numerous observation points 32 triangles (three-points) were created which cover the entire area around the Hardwald. We demonstrated that systematically applying our developed methodology helps to identify important locations which are sensitive to changing boundary conditions and where additional protection is required without highly computational demanding transport modelling. The presented integrated approach using the flow direction

  17. Thermal Behavior of a Single Spent Fuel in Water Pool Storage Under Partially Uncovered Condition

    Energy Technology Data Exchange (ETDEWEB)

    Lee, Woo Ram; Park, Hee Sung; Song, Sub Lee; Lee, Jae Young [Handong Global Univ, Pohang (Korea, Republic of)

    2015-10-15

    LOCA in SFP can be led by a partial drain-down or a boil off scenario. In order to predict the response and consequence in such case, exact model on the partially uncovered SFP has to be established. Most studies on accidents in SFP have been done by safety analysis codes such as ATHLET-CD, ASTEC, MAAP, and MELCOR. However, an experimental investigation has not been conducted so far. Schultz et al.(2014) studied experimentally the response of air cooled BWR fuel assembly which is blocked at lower side fluid path. In this study, we experimentally investigated the thermal response of a partially uncovered single nuclear fuel rod (SNFR) in the SFP. The SNFR was 1/4 scaled down in axial length. 1-dimensional numerical analysis model was developed and compared with the result of experiment. An experimental study was conducted for obtaining transient temperature profile data of a modeled single nuclear fuel rod in heating condition under partially uncovered condition. Numerical prediction model was developed also and the prediction result was compared with the experimental result.

  18. Near-infrared laser-induced structural changes of glycine·water complexes in an Ar matrix.

    Science.gov (United States)

    Kócs, Lenke; Najbauer, Eszter E; Bazsó, Gábor; Magyarfalvi, Gábor; Tarczay, György

    2015-03-19

    The structures of glycine·H2O complexes have been reinvestigated in low-temperature inert matrices. To go beyond the former matrix-isolation IR studies, NIR laser irradiation was used to change the relative abundances of the different complexes in the matrix. It is shown that the irradiation of the first overtone of the OH stretching mode of glycine as well as of the first overtone of the OH stretching mode of the water molecule in the complex can induce structural changes. Comparison of the experimental IR spectra with the IR spectra computed for different structures resulted in more reliable assignments of spectral patterns and identification of more structures than in former studies.

  19. Stabilities of thiomolybdate complexes of iron; implications for retention of essential trace elements (Fe, Cu, Mo) in sulfidic waters.

    Science.gov (United States)

    Helz, George R; Erickson, Britt E; Vorlicek, Trent P

    2014-06-01

    In aquatic ecosystems, availabilities of Fe, Mo and Cu potentially limit rates of critical biological processes, including nitrogen fixation, nitrate assimilation and N2O decomposition. During long periods in Earth's history when large parts of the ocean were sulfidic, what prevented these elements' quantitative loss from marine habitats as insoluble sulfide phases? They must have been retained by formation of soluble complexes. Identities of the key ligands are poorly known but probably include thioanions. Here, the first determinations of stability constants for Fe(2+)-[MoS4](2-) complexes in aqueous solution are reported based on measurements of pyrrhotite (hexagonal FeS) solubility under mildly alkaline conditions. Two linear complexes, [FeO(OH)MoS4](3-) and [(Fe2S2)(MoS4)2](4-), best explain the observed solubility variations. Complexes that would be consistent with cuboid cluster structures were less successful, implying that such clusters probably are minor or absent in aqueous solution under the conditions studied. The new data, together with prior data on stabilities of Cu(+)-[MoS4](2-) complexes, are used to explore computationally how competition of Fe(2+) and Cu(+) for [MoS4](2-), as well as competition of [MoS4](2-) and HS(-) for both metals would be resolved in solutions representative of sulfidic natural waters. Thiomolybdate complexes will be most important at sulfide concentrations near the [MoO4](2-)-[MoS4](2-) equivalence point. At lower sulfide concentrations, thiomolybdates are insufficiently stable to be competitive ligands in natural waters and at higher sulfide concentrations HS(-) ligands out-compete thiomolybdates.

  20. Numerical and experimental study of dissociation in an air-water single-bubble sonoluminescence system

    Science.gov (United States)

    Puente, Gabriela F.; Urteaga, Raúl; Bonetto, Fabián J.

    2005-10-01

    We performed a comprehensive numerical and experimental analysis of dissociation effects in an air bubble in water acoustically levitated in a spherical resonator. Our numerical approach is based on suitable models for the different effects considered. We compared model predictions with experimental results obtained in our laboratory in the whole phase parameter space, for acoustic pressures from the bubble dissolution limit up to bubble extinction. The effects were taken into account simultaneously to consider the transition from nonsonoluminescence to sonoluminescence bubbles. The model includes (1) inside the bubble, transient and spatially nonuniform heat transfer using a collocation points method, dissociation of O2 and N2 , and mass diffusion of vapor in the noncondensable gases; (2) at the bubble interface, nonequilibrium evaporation and condensation of water and a temperature jump due to the accommodation coefficient; (3) in the liquid, transient and spatially nonuniform heat transfer using a collocation points method, and mass diffusion of the gas in the liquid. The model is completed with a Rayleigh-Plesset equation with liquid compressible terms and vapor mass transfer. We computed the boundary for the shape instability based on the temporal evolution of the computed radius. The model is valid for an arbitrary number of dissociable gases dissolved in the liquid. We also obtained absolute measurements for R(t) using two photodetectors and Mie scattering calculations. The robust technique used allows the estimation of experimental results of absolute R0 and Pa . The technique is based on identifying the bubble dissolution limit coincident with the parametric instability in (Pa,R0) parameter space. We take advantage of the fact that this point can be determined experimentally with high precision and replicability. We computed the equilibrium concentration of the different gaseous species and water vapor during collapse as a function of Pa and R0 . The model

  1. Complex Interactions between Temperature and Relative Humidity on Water Balance of Adult Tsetse (Glossinidae, Diptera): Implications for Climate Change.

    Science.gov (United States)

    Kleynhans, Elsje; Terblanche, John S

    2011-01-01

    Insect water balance plays an important role in determining energy budgets, activity patterns, survival, and population dynamics and, hence, geographic distribution. Tsetse (Glossina spp.) are important vectors of human and animal disease occupying a wide range of habitats in Africa and are notable for their desiccation resistance in xeric environments. Here, we measure water balance and related traits [water loss rate (WLR), body water content (BWC), body lipid content (BLC) and body mass] in adult flies across a range of temperature (20-30°C) and relative humidity (0-99%) combinations in four tsetse species from both xeric and mesic habitats. WLRs were significantly affected by measurement under different temperature and relative humidity combinations, while BWC, BLC, and body mass were less affected. These results provide support for mass-independent inter- and intra-specific variation in WLRs and survival times. Furthermore, water balance responses to variation in temperature and relative humidity are complex in Glossina, and this response varies within and among species, subgroups, and ecotypes in terms of both magnitude of effects and the direction of change. Different effects of temperature and relative humidity within and among experimental conditions and species suggests cuticular permeability and saturation deficit are likely to be key factors in forecasting tsetse water balance responses to climate variability. This complicates potential forecasting of tsetse distribution in the face of climate change.

  2. Improved water resource management for a highly complex environment using three-dimensional groundwater modelling

    Science.gov (United States)

    Moeck, Christian; Affolter, Annette; Radny, Dirk; Dressmann, Horst; Auckenthaler, Adrian; Huggenberger, Peter; Schirmer, Mario

    2018-02-01

    A three-dimensional groundwater model was used to improve water resource management for a study area in north-west Switzerland, where drinking-water production is close to former landfills and industrial areas. To avoid drinking-water contamination, artificial groundwater recharge with surface water is used to create a hydraulic barrier between the contaminated sites and drinking-water extraction wells. The model was used for simulating existing and proposed water management strategies as a tool to ensure the utmost security for drinking water. A systematic evaluation of the flow direction between existing observation points using a developed three-point estimation method for a large number of scenarios was carried out. It is demonstrated that systematically applying the developed methodology helps to identify vulnerable locations which are sensitive to changing boundary conditions such as those arising from changes to artificial groundwater recharge rates. At these locations, additional investigations and protection are required. The presented integrated approach, using the groundwater flow direction between observation points, can be easily transferred to a variety of hydrological settings to systematically evaluate groundwater modelling scenarios.

  3. Complexity in the validation of ground-water travel time in fractured flow and transport systems

    International Nuclear Information System (INIS)

    Davies, P.B; Hunter, R.L.; Pickens, J.F.

    1991-02-01

    Ground-water travel time is a widely used concept in site assessment for radioactive waste disposal. While ground-water travel time was originally conceived to provide a simple performance measure for evaluating repository sites, its definition in many flow and transport environments is ambiguous. The US Department of Energy siting guidelines (10 CFR 960) define ground-water travel time as the time required for a unit volume of water to travel between two locations, calculated by dividing travel-path length by the quotient of average ground-water flux and effective porosity. Defining a meaningful effective porosity in a fractured porous material is a significant problem. Although the Waste Isolation Pilot Plant (WIPP) is not subject to specific requirements for ground-water travel time, travel times have been computed under a variety of model assumptions. Recently completed model analyses for WIPP illustrate the difficulties in applying a ground-water travel-time performance measure to flow and transport in fractured, fully saturated flow systems. 12 refs., 4 figs

  4. Complexity in the validation of ground-water travel time in fractured flow and transport systems

    International Nuclear Information System (INIS)

    Davies, P.B.; Hunter, R.L.; Pickens, J.F.

    1991-01-01

    Ground-water travel time is a widely used concept in site assessment for radioactive waste disposal. While ground-water travel time was originally conceived to provide a simple performance measure for evaluating repository sites, its definition in many flow and transport environments is ambiguous. The U.S. Department of Energy siting guidelines (10 CFR 960) define ground-water travel time as the time required for a unit volume of water to travel between two locations, calculated by dividing travel-path length by the quotient of average ground-water flux and effective porosity. Defining a meaningful effective porosity in a fractured porous material is a significant problem. Although the Waste Isolation Pilot Plant (WIPP) is not subject to specific requirements for ground-water travel time, travel times have been computed under a variety of model assumptions. Recently completed model analyses for WIPP illustrate the difficulties in applying a ground-water travel-time performance measure to flow and transport in fractured, fully saturated flow systems. Computer code used: SWIFT II (flow and transport code). 4 figs., 12 refs

  5. The effect of very low water content on the complex dielectric permittivity of clays, sand-clay and sand rocks

    Science.gov (United States)

    Belyaeva, T. A.; Bobrov, P. P.; Kroshka, E. S.; Lapina, A. S.; Rodionova, O. V.

    2017-01-01

    The results of measurements of complex relative permittivity of bentonite and clayey sandstone with different degrees of salinity with low moisture are given in the range of temperatures -20° to  +105 °C at frequencies from 25 Hz to 1 GHz. It is shown, that even a small amount of water in sandy and sandy-argillaceous rocks causes an increase of the real part of complex relative permittivity at frequencies below 100 Hz. The explanation by linearly-broken dependence of refractive index on moisture is given at its small values. By a dielectric method it is shown that in the process of water film formation on the surface of a mineral, the water molecules binding energy changes. Big distinctions in low-frequency dielectric relaxation times testify to the change of binding energy of molecules of water on the surface of a mineral. Also dependences of relaxation times on temperature are various. The results of dielectric measurements showed a strong influence of the salt on the dielectric permittivity of the clay and clayey sandstone even at a low moisture level.

  6. Photosynthetic oxygen evolution is not reversed at high oxygen pressures: mechanistic consequences for the water-oxidizing complex.

    Science.gov (United States)

    Kolling, Derrick R J; Brown, Tyler S; Ananyev, Gennady; Dismukes, G Charles

    2009-02-17

    We investigated the effects of elevated O(2) pressure on the production of O(2) by photosynthetic organisms in several species of plants, algae, and a cyanobacterium. Using a noninvasive fluorometry technique to monitor sequential turnover of the photosystem II (PSII) reaction center as a function of O(2) pressures, we showed that none of the reactions of water oxidation are affected by elevated O(2) pressures up to 50-fold greater than atmospheric conditions. Thus, the terminal step of O(2) release from the water oxidation complex (S(4) --> S(0) + O(2) + nH(+)) is not reversible in whole cells, leaves, or isolated thylakoid membranes containing PSII, in contrast to reports using detergent-extracted PSII complexes. This implies that there is no thermodynamically accessible intermediate that can be populated by preventing or reversing the O(2) release step with O(2) at atmospheric pressure. To assess the sensitivity of PSII charge recombination to O(2) pressure, we quantitatively modeled the consequences of two putative perturbations to the catalytic cycle of water oxidation within the framework of the Kok model. On the basis of the breadth of oxygenic phototrophs examined in this study, we conclude that O(2) accumulation in cells or the atmosphere does not suppress photosynthetic productivity through the reversal of water oxidation in contemporary phototrophs and would have been unlikely to influence the evolution of oxygenic photosynthesis.

  7. A conceptual framework for addressing complexity and unfolding transition dynamics when developing sustainable adaptation strategies in urban water management.

    Science.gov (United States)

    Fratini, C F; Elle, M; Jensen, M B; Mikkelsen, P S

    2012-01-01

    To achieve a successful and sustainable adaptation to climate change we need to transform the way we think about change. Much water management research has focused on technical innovation with a range of new solutions developed to achieve a 'more sustainable and integrated urban water management cycle'. But Danish municipalities and utility companies are struggling to bring such solutions into practice. 'Green infrastructure', for example, requires the consideration of a larger range of aspects related to the urban context than the traditional urban water system optimization. There is the need for standardized methods and guidelines to organize transdisciplinary processes where different types of knowledge and perspectives are taken into account. On the basis of the macro-meso-micro pattern inspired by complexity science and transition theory, we developed a conceptual framework to organize processes addressing the complexity characterizing urban water management in the context of climate change. In this paper the framework is used to organize a research process aiming at understanding and unfolding urban dynamics for sustainable transition. The final goal is to enable local authorities and utilities to create the basis for managing and catalysing the technical and organizational innovation necessary for a sustainable transition towards climate change adaptation in urban areas.

  8. Towards Water Soluble Mitochondria-Targeting Theranostic Osmium(II Triazole-Based Complexes

    Directory of Open Access Journals (Sweden)

    Salem A. E. Omar

    2016-10-01

    Full Text Available The complex [Os(btzpy2][PF6]2 (1, btzpy = 2,6-bis(1-phenyl-1,2,3-triazol-4-ylpyridine has been prepared and characterised. Complex 1 exhibits phosphorescence (λem = 595 nm, τ = 937 ns, φem = 9.3% in degassed acetonitrile in contrast to its known ruthenium(II analogue, which is non-emissive at room temperature. The complex undergoes significant oxygen-dependent quenching of emission with a 43-fold reduction in luminescence intensity between degassed and aerated acetonitrile solutions, indicating its potential to act as a singlet oxygen sensitiser. Complex 1 underwent counterion metathesis to yield [Os(btzpy2]Cl2 (1Cl, which shows near identical optical absorption and emission spectra to those of 1. Direct measurement of the yield of singlet oxygen sensitised by 1Cl was carried out (φ (1O2 = 57% for air equilibrated acetonitrile solutions. On the basis of these photophysical properties, preliminary cellular uptake and luminescence microscopy imaging studies were conducted. Complex 1Cl readily entered the cancer cell lines HeLa and U2OS with mitochondrial staining seen and intense emission allowing for imaging at concentrations as low as 1 μM. Long-term toxicity results indicate low toxicity in HeLa cells with LD50 >100 μM. Osmium(II complexes based on 1 therefore present an excellent platform for the development of novel theranostic agents for anticancer activity.

  9. Structure of the mycobacterial ESX-5 type VII secretion system membrane complex by single-particle analysis.

    Science.gov (United States)

    Beckham, Katherine S H; Ciccarelli, Luciano; Bunduc, Catalin M; Mertens, Haydyn D T; Ummels, Roy; Lugmayr, Wolfgang; Mayr, Julia; Rettel, Mandy; Savitski, Mikhail M; Svergun, Dmitri I; Bitter, Wilbert; Wilmanns, Matthias; Marlovits, Thomas C; Parret, Annabel H A; Houben, Edith N G

    2017-04-10

    Mycobacteria are characterized by their impermeable outer membrane, which is rich in mycolic acids 1 . To transport substrates across this complex cell envelope, mycobacteria rely on type VII (also known as ESX) secretion systems 2 . In Mycobacterium tuberculosis, these ESX systems are essential for growth and full virulence and therefore represent an attractive target for anti-tuberculosis drugs 3 . However, the molecular details underlying type VII secretion are largely unknown, due to a lack of structural information. Here, we report the molecular architecture of the ESX-5 membrane complex from Mycobacterium xenopi determined at 13 Å resolution by electron microscopy. The four core proteins of the ESX-5 complex (EccB 5 , EccC 5 , EccD 5 and EccE 5 ) assemble with equimolar stoichiometry into an oligomeric assembly that displays six-fold symmetry. This membrane-associated complex seems to be embedded exclusively in the inner membrane, which indicates that additional components are required to translocate substrates across the mycobacterial outer membrane. Furthermore, the extended cytosolic domains of the EccC ATPase, which interact with secretion effectors, are highly flexible, suggesting an as yet unseen mode of substrate interaction. Comparison of our results with known structures of other bacterial secretion systems demonstrates that the architecture of type VII secretion system is fundamentally different, suggesting an alternative secretion mechanism.

  10. Comparison of complex coacervate core micelles from two diblock copolymers or a single diblock copolymer with a polyelectrolyte.

    NARCIS (Netherlands)

    Hofs, P.S.; Voets, I.K.; Keizer, de A.; Cohen Stuart, M.A.

    2006-01-01

    With light scattering titrations, we show that complex coacervate core micelles (C3Ms) form from a diblock copolymer with a polyelectrolyte block and either an oppositely charged polyelectrolyte, a diblock copolymer with an oppositely charged polyelectrolyte or a mixture of the two. The effect of

  11. Experimental investigation of single small bubble motion in linear shear flow in water

    Energy Technology Data Exchange (ETDEWEB)

    Li, Zhongchun, E-mail: zhongchun.lee@gmail.com [Science and Technology on Reactor System Design Technology Laboratory, Chengdu 610041 (China); Tsinghua University, Beijing 10084 (China); Nuclear Power Institute of China, Chengdu 610041 (China); Zhao, Yang [School of Nuclear Engineering, Purdue University, West Lafayette, IN 47907 (United States); Song, Xiaoming [Nuclear Power Institute of China, Chengdu 610041 (China); Yu, Hongxing [Science and Technology on Reactor System Design Technology Laboratory, Chengdu 610041 (China); Nuclear Power Institute of China, Chengdu 610041 (China); Jiang, Shengyao [Tsinghua University, Beijing 10084 (China); Ishii, Mamoru, E-mail: ishii@purdue.edu [School of Nuclear Engineering, Purdue University, West Lafayette, IN 47907 (United States)

    2016-08-15

    Highlights: • The bubble motion in simple linear shear flow was experimentally investigated. • The bubble trajectories, bubble velocity and drag and lift force were obtained using image process routine. • The bubble trajectory was coupled with a zigzag motion and incline path. • The lift force was kept negative and it decreased when bubble diameter and shear flow magnitude increased. - Abstract: The motion of small bubble in a simple shear flow in water was experimental studied. Stable shear flow with low turbulence level was achieved with curved screen and measured using LDV. The bubbles were captured by high speed camera and the captured images were processed with digital image routine. The bubble was released from a capillary tube. The instantaneous bubble position, bubble velocity and forces were obtained based on the captured parameters. The quasi-steady lift coefficient was determined by the linear fitting of the bubble trajectory of several cycles. The results indicated that the lateral migration was coupled with the zigzag motion of bubble in the present experiment. The bubble migrated to the left side and its quasi-steady lift coefficient was negative. Good repeatable results were observed by measurements of 18 bubbles. The bubble motion in shear flow in water was first experimental studied and negative lift force was observed in the present study condition. The lift coefficient decreased when shear stress magnitude or bubble diameter increased in the present experiment condition.

  12. How much can a single webcam tell to the operation of a water system?

    Science.gov (United States)

    Giuliani, Matteo; Castelletti, Andrea; Fedorov, Roman; Fraternali, Piero

    2017-04-01

    Recent advances in environmental monitoring are making a wide range of hydro-meteorological data available with a great potential to enhance understanding, modelling and management of environmental processes. Despite this progress, continuous monitoring of highly spatiotemporal heterogeneous processes is not well established yet, especially in inaccessible sites. In this context, the unprecedented availability of user-generated data on the web might open new opportunities for enhancing real-time monitoring and modeling of environmental systems based on data that are public, low-cost, and spatiotemporally dense. In this work, we focus on snow and contribute a novel crowdsourcing procedure for extracting snow-related information from public web images, either produced by users or generated by touristic webcams. A fully automated process fetches mountain images from multiple sources, identifies the peaks present therein, and estimates virtual snow indexes representing a proxy of the snow-covered area. The operational value of the obtained virtual snow indexes is then assessed for a real-world water-management problem, where we use these indexes for informing the daily control of a regulated lake supplying water for multiple purposes. Numerical results show that such information is effective in extending the anticipation capacity of the lake operations, ultimately improving the system performance. Our procedure has the potential for complementing traditional snow-related information, minimizing costs and efforts for obtaining the virtual snow indexes and, at the same time, maximizing the portability of the procedure to several locations where such public images are available.

  13. Evaluation of water based intelligent fluids for resist stripping in single wafer cleaning tools

    Science.gov (United States)

    Rudolph, Matthias; Esche, Silvio; Hohle, Christoph; Schumann, Dirk; Steinke, Philipp; Thrun, Xaver; von Sonntag, Justus

    2016-03-01

    The application of phasefluid based intelligent fluids® in the field of photoresist stripping was studied. Due to their highly dynamic inner structure, phasefluids penetrate into the polymer network of photoresists and small gaps between resist layer and substrate and lift off the material from the surface. These non-aggressive stripping fluids were investigated regarding their efficiency in various resist stripping applications including initial results on copper metallization. Furthermore intelligent fluids® have been evaluated on an industry standard high volume single wafer cleaner. A baseline process on 300 mm wafers has been developed and characterized in terms of metallic and ionic impurities and defect level. Finally a general proof of concept for removal of positive tone resist from 300 mm silicon wafers is demonstrated.

  14. Effects of rolling on single-phase water forced convective heat transfer characteristics

    International Nuclear Information System (INIS)

    Guo Yanming; Gao Puzhen; Huang Zhen

    2010-01-01

    A series of single-phase forced circulation tests in a vertical tube with rolling motion were performed in order to investigate effects of rolling motion on thermal-hydraulic characteristics. The amplitudes of the rolling motion in the tests were 10 degree, 15 degree and 20 degree. The rolling periods were 7.5 s, 10 s, 15 s and 20 s. The Reynolds number was from 6000 to 15000. Heat transfer in the test tube is bated by the rolling motion. As the test-bed rolling more acutely, the heat transfer coefficient of the test tube becomes smaller when the mass flow rate in the test tube is a constant. The heat transfer coefficient calculated by the formula which is for stable state doesn't fit very well with that from experiments. At last a formula for calculating heat transfer in rolling motion was introduced. (authors)

  15. High-nitrogen-metal complexes as burning-rate modifiers for the aluminum-water propellant system

    Energy Technology Data Exchange (ETDEWEB)

    Tappan, Bryce C [Los Alamos National Laboratory; Mason, Benjamin A [Los Alamos National Laboratory

    2009-01-01

    The reactions of electropositive metals, such as aluminum, with water have long been utilized in explosive and propellant formulations, but until recently this has mostly been limited to the water formed as a product gas from the decomposition of another energetic system . Recently, however, with the increased availability of nano-particulate materials, the direct reaction of nano-aluminum (nAl) with water as an oxidizer has been investigated as a propellant system due to high reaction temperatures and the production of hydrogen as the primary gaseous species. This system could be useful for intra-planetary travel where non-terrestrial water is harvested for the oxidizer. Here we present the study of nAl, mixed at a stoichiometric ratio with water ({Phi} = 1) with the highly water soluble metal complexes of bis(tetrazolato)amine (BTA) added at 5, 15,30 and 50 wt% in the case of FeBTA and 5 and 15 wt% in the case of NiBTA and CoBTA. The basic structure of the BTA complexes is shown below where M = Fe, Ni or Co, and x = 3 for Fe and Co and x = 2 for Ni. The particle size of nAl studied was primarily 38 nm with various studies with the particle size of 80 nm. The FeBT A at a loading of 15 wt% gave the highest burning rate enhancement (4.6x at {approx}6.8 MPa), while retaining a low pressure exponent (0.21 compared to 0.24 for nA/H{sub 2}O). At 15 wt% the Ni and Co increased the burning rate, but also increased the pressure exponents. The burning rate of the FeBTA modified material with 80 nm Al decreased as the weight percent of FeBTA was increased, which also tracked decrease in the calculated specific impulse of the mixtures.

  16. Single-molecule magnetism in three related {Co(III)2Dy(III)2}-acetylacetonate complexes with multiple relaxation mechanisms.

    Science.gov (United States)

    Langley, Stuart K; Chilton, Nicholas F; Moubaraki, Boujemaa; Murray, Keith S

    2013-06-17

    Three new heterometallic complexes with formulas of [Dy(III)2Co(III)2(OMe)2(teaH)2(acac)4(NO3)2] (1), [Dy(III)2Co(III)2(OH)2(teaH)2(acac)4(NO3)2]·4H2O (2), and [Dy(III)2Co(III)2(OMe)2(mdea)2(acac)4(NO3)2] (3) were characterized by single-crystal X-ray diffraction and by dc and ac magnetic susceptibility measurements. All three complexes have an identical "butterfly"-type metallic core that consists of two Dy(III) ions occupying the "body" position and two diamagnetic low-spin Co(III) ions occupying the outer "wing-tips". Each complex displays single-molecule magnet (SMM) behavior in zero applied magnetic field, with thermally activated anisotropy barriers of 27, 28, and 38 K above 7.5 K for 1-3, respectively, as well as observing a temperature-independent mechanism of relaxation below 5 K for 1 and 2 and at 3 K for 3, indicating fast quantum tunneling of magnetization (QTM). A second, faster thermally activated relaxation mechanism may also be active under a zero applied dc field as derived from the Cole-Cole data. Interestingly, these complexes demonstrate further relaxation modes that are strongly dependent upon the application of a static dc magnetic field. Dilution experiments that were performed on 1, in the {Y(III)2Co(III)2} diamagnetic analog, show that the slow magnetic relaxation is of a single-ion origin, but it was found that the neighboring ion also plays an important role in the overall relaxation dynamics.

  17. Molecular modelling studies of clay-exopolysaccharide complexes: Soil aggregation and water retention phenomena

    Energy Technology Data Exchange (ETDEWEB)

    Henao, Lina J. [Centre de Recherches sur les Macromolecules Vegetales (CERMAV-CNRS), BP53, 38041 Grenoble cedex 9 (France); Mazeau, Karim, E-mail: karim.mazeau@cermav.cnrs.fr [Centre de Recherches sur les Macromolecules Vegetales (CERMAV-CNRS), BP53, 38041 Grenoble cedex 9 (France)

    2009-10-15

    In soils, the bacterial exopolysaccharides (EPS) aggregate mineral particles, enhancing their cohesion and their ability to retain water. These phenomena have been studied at the atomic scale by molecular modelling; we have considered seven rhizospheric polysaccharides interacting with the basal surfaces of montmorillonite. Models accounted for the aggregation phenomena induced by EPS: some segments of the polysaccharide were adsorbed on the mineral surfaces while others formed loops and bridges linking two surfaces. Adsorption energies were favourable and depended mostly on the interacting area. Cohesion of aggregates was estimated by the adhesion work, predicted values differed from one EPS to the other, suggesting that the chemical structure influences interaction strength with the mineral surface. Mechanisms of water uptake and release have also been investigated: hydration energies revealed that EPS strongly retain water at low water concentrations.

  18. Epiphytic diatoms in lotic and lentic waters - diversity and representation of species complexes

    Czech Academy of Sciences Publication Activity Database

    Kollár, J.; Fránková, Markéta; Hašler, P.; Letáková, M.; Poulíčková, A.

    2015-01-01

    Roč. 15, č. 2 (2015), s. 259-271 ISSN 1802-5439 Institutional support: RVO:67985939 Keywords : diatoms * epiphyton * species comlexes * lotic and lentic waters Subject RIV: EF - Botanics Impact factor: 2.026, year: 2015

  19. Polarized X-ray absorption spectroscopy of single-crystal Mn(V) complexes relevant to the oxygen-evolving complex of photosystem II

    DEFF Research Database (Denmark)

    Yano, Junko; Robblee, John; Pushkar, Yulia

    2007-01-01

    High-valent Mn-oxo species have been suggested to have a catalytically important role in the water splitting reaction which occurs in the Photosystem II membrane protein. In this study, five- and six-coordinate mononuclear Mn(V) compounds were investigated by polarized X-ray absorption spectroscopy...... structure of the metal site was then studied by measuring the polarization dependence of X-ray absorption near-edge spectroscopy (XANES) pre-edge spectra (1s to 3d transition) and comparing with the results of density functional theory (DFT) calculations. The Mn(V)-nitrido compound, in which the manganese......-edge peak. This component was interpreted as a 1s to 3d(xz,yz) transition with 4px,y mixing, due to the displacement of the Mn atom out of the equatorial plane. The XANES results have been correlated to DFT calculations, and the spectra have been simulated using a TD (time-dependent)-DFT approach...

  20. In vitro bioassays to evaluate complex chemical mixtures in recycled water.

    Science.gov (United States)

    Jia, Ai; Escher, Beate I; Leusch, Frederic D L; Tang, Janet Y M; Prochazka, Erik; Dong, Bingfeng; Snyder, Erin M; Snyder, Shane A

    2015-09-01

    With burgeoning population and diminishing availability of freshwater resources, the world continues to expand the use of alternative water resources for drinking, and the quality of these sources has been a great concern for the public as well as public health professionals. In vitro bioassays are increasingly being used to enable rapid, relatively inexpensive toxicity screening that can be used in conjunction with analytical chemistry data to evaluate water quality and the effectiveness of water treatment. In this study, a comprehensive bioassay battery consisting of 36 bioassays covering 18 biological endpoints was applied to screen the bioactivity of waters of varying qualities with parallel treatments. Samples include wastewater effluent, ultraviolet light (UV) and/or ozone advanced oxidation processed (AOP) recycled water, and infiltrated recycled groundwater. Based on assay sensitivity and detection frequency in the samples, several endpoints were highlighted in the battery, including assays for genotoxicity, mutagenicity, estrogenic activity, glucocorticoid activity, arylhydrocarbon receptor activity, oxidative stress response, and cytotoxicity. Attenuation of bioactivity was found to be dependent on the treatment process and bioassay endpoint. For instance, ozone technology significantly removed oxidative stress activity, while UV based technologies were most efficient for the attenuation of glucocorticoid activity. Chlorination partially attenuated genotoxicity and greatly decreased herbicidal activity, while groundwater infiltration efficiently attenuated most of the evaluated bioactivity with the exception of genotoxicity. In some cases, bioactivity (e.g., mutagenicity, genotoxicity, and arylhydrocarbon receptor) increased following water treatment, indicating that transformation products of water treatment may be a concern. Furthermore, several types of bioassays with the same endpoint were compared in this study, which could help guide the selection

  1. In vitro bioassays to evaluate complex chemical mixtures in recycled water

    Science.gov (United States)

    Jia, Ai; Escher, Beate I.; Leusch, Frederic D.L.; Tang, Janet Y.M.; Prochazka, Erik; Dong, Bingfeng; Snyder, Erin M.; Snyder, Shane A.

    2016-01-01

    With burgeoning population and diminishing availability of freshwater resources, the world continues to expand the use of alternative water resources for drinking, and the quality of these sources has been a great concern for the public as well as public health professionals. In vitro bioassays are increasingly being used to enable rapid, relatively inexpensive toxicity screening that can be used in conjunction with analytical chemistry data to evaluate water quality and the effectiveness of water treatment. In this study, a comprehensive bioassay battery consisting of 36 bioassays covering 18 biological endpoints was applied to screen the bioactivity of waters of varying qualities with parallel treatments. Samples include wastewater effluent, ultraviolet light (UV) and/or ozone advanced oxidation processed (AOP) recycled water, and infiltrated recycled groundwater. Based on assay sensitivity and detection frequency in the samples, several endpoints were highlighted in the battery, including assays for genotoxicity, mutagenicity, estrogenic activity, glucocorticoid activity, aryl hydrocarbon receptor activity, oxidative stress response, and cytotoxicity. Attenuation of bioactivity was found to be dependent on the treatment process and bioassay endpoint. For instance, ozone technology significantly removed oxidative stress activity, while UV based technologies were most efficient for the attenuation of glucocorticoid activity. Chlorination partially attenuated genotoxicity and greatly decreased herbicidal activity, while groundwater infiltration efficiently attenuated most of the evaluated bioactivity with the exception of genotoxicity. In some cases, bioactivity (e.g., mutagenicity, genotoxicity, and arylhydrocarbon receptor) increased following water treatment, indicating that transformation products of water treatment may be a concern. Furthermore, several types of bioassays with the same endpoint were compared in this study, which could help guide the selection

  2. Influence of complex chemical additives on the water resistant silicate materials

    Directory of Open Access Journals (Sweden)

    Hryhorenko Olena

    2017-01-01

    Full Text Available In this paper, it has been established that the use of silica fume, low-base slag and calcium hydroxide to modify clays in constrained contact conditions leads to an increase in the number of contacts between the particle components and provides the conditions for the formation of strong contacts and the formation of dense microstructures, and therefore reduces its water absorption and increases water resistance of unburned building materials based on local aluminum silicate raw materials.

  3. Determination of organophosphorus pesticides in water samples by using a new sensitive luminescent probe of Eu (III) complex

    Energy Technology Data Exchange (ETDEWEB)

    Azab, Hassan A., E-mail: azab2@yahoo.com; Anwar, Z.M.; Rizk, M.A.; Khairy, Gasser M.; El-Asfoury, M.H.

    2015-01-15

    This work describes the application of fluorescence for investigating the interactions of Eu(III)-TAN-1,10 phenanthroline (where TAN=4,4,4-Trifluoro-1-(2-naphthyl)-1,3-butanedione) with pesticides Chlorpyrifos, Malathion, Endosulfan, Heptachlor. The complex was synthesized and characterized by elemental analysis, FTIR, x-ray spectroscopy, solid fluorescence and thermal analysis. The results indicated that the composition of this complex is [Eu(TAN){sub 2}(Phen)(H{sub 2}O){sub 2}]Cl. The luminescence properties of the complex in different solvents and at different pH values have been investigated. The results show that the complex exhibits more efficient luminescence at pH=7.5. The interactions of Eu-complex with different pesticides (Chlorpyrifos, Malathion, Endosulfan, and Heptachlor) in aqueous medium have been investigated by fluorescence measurements. The luminescence intensity of the probe is quenched by Malathion and enhanced by (Endosulfan, Heptachlor, and Chlorpyrifos). Direct methods for the determination of the pesticides under investigation have been developed using the luminescence variations of the probe in solution. The detection limits are 0.47, 1.02, 0.66, 0.64 µmol/L for Chlorpyrifos, Endosulfan, Heptachlor, and Malathion, respectively. The binding constants and thermodynamic parameters of the pesticides with probe were evaluated. The emission quantum yield (QY=0.71) of Eu(III)-complex was determined using tris (2,2'-bipyridyl) dichlororuthenium(II) hexahydrate. A thermodynamic analysis showed that the reaction is spontaneous with negative ΔG. Effect of some relevant interferents on the detection of pesticides has been investigated. The new method was applied to the determination of the pesticides in different types of water samples (tap, river, and waste water). - Highlights: • A new luminescent probe of Eu (III) complex has been developed for sensing some organophosphorus pesticides. • Four guest pesticides Chlorpyrifos, Malathion

  4. Classification of Several Optically Complex Waters in China Using in Situ Remote Sensing Reflectance

    Directory of Open Access Journals (Sweden)

    Qian Shen

    2015-11-01

    Full Text Available Determining the dominant optically active substances in water bodies via classification can improve the accuracy of bio-optical and water quality parameters estimated by remote sensing. This study provides four robust centroid sets from in situ remote sensing reflectance (Rrs (λ data presenting typical optical types obtained by plugging different similarity measures into fuzzy c-means (FCM clustering. Four typical types of waters were studied: (1 highly mixed eutrophic waters, with the proportion of absorption of colored dissolved organic matter (CDOM, phytoplankton, and non-living particulate matter at approximately 20%, 20%, and 60% respectively; (2 CDOM-dominated relatively clear waters, with approximately 45% by proportion of CDOM absorption; (3 nonliving solids-dominated waters, with approximately 88% by proportion of absorption of nonliving particulate matter; and (4 cyanobacteria-composed scum. We also simulated spectra from seven ocean color satellite sensors to assess their classification ability. POLarization and Directionality of the Earth's Reflectances (POLDER, Sentinel-2A, and MEdium Resolution Imaging Spectrometer (MERIS were found to perform better than the rest. Further, a classification tree for MERIS, in which the characteristics of Rrs (709/Rrs (681, Rrs (560/Rrs (709, Rrs (560/Rrs (620, and Rrs (709/Rrs (761 are integrated, is also proposed in this paper. The overall accuracy and Kappa coefficient of the proposed classification tree are 76.2% and 0.632, respectively.

  5. Selective binding and reverse transcription inhibition of single-strand poly(A) RNA by metal TMPyP complexes.

    Science.gov (United States)

    Zhou, Zhu-Xin; Gao, Feng; Chen, Xing; Tian, Xiang-Jing; Ji, Liang-Nian

    2014-10-06

    Ni-, Cu-, and Zn-TMPyP are capable of binding to single-strand poly(A) RNA with high preference and affinity and inhibiting the reverse transcription of RNA by both M-MuLV and HIV-1 reverse transcriptase. With 10 nM azidothymidine, the IC50 value of M-TMPyP could be lowered to 10(-1) μM order.

  6. DNA binding properties, histidine interaction and cytotoxicity studies of water soluble ruthenium(ii) terpyridine complexes.

    Science.gov (United States)

    Lazić, Dejan; Arsenijević, Aleksandar; Puchta, Ralph; Bugarčić, Živadin D; Rilak, Ana

    2016-03-21

    In this study, two representatives of previously synthesized ruthenium(ii) terpyridine complexes, i.e., [Ru(Cl-tpy)(en)Cl][Cl] (1) and [Ru(Cl-tpy)(dach)Cl][Cl] (2), were chosen and a detailed study of the kinetic parameters of their reactivity toward l-histidine (l-His), using the UV-Vis and (1)H NMR techniques, was developed. The inner molecular rearrangement from N3-coordinated l-His to the N1 bound isomer, observable in the NMR data, was corroborated by DFT calculations favoring N1 coordination by nearly 4 kcal mol(-1). These two ruthenium(ii) terpyridine complexes were investigated for their interactions with DNA employing UV-Vis spectroscopy, DNA viscosity measurements and fluorescence quenching measurements. The high binding constants obtained in the DNA binding studies (Kb = 10(4)-10(5) M(-1)) suggest a strong binding of the complexes to calf thymus (CT) DNA. Competitive studies with ethidium bromide (EB) showed that the complexes can displace DNA-bound EB, suggesting strong competition with EB (Ksv = 1.5-2.5 × 10(4) M(-1)). In fact, the results indicate that these complexes can bind to DNA covalently and non-covalently. In order to gain insight of the behavior of a neutral compound, besides the four previously synthesized cationic complexes [Ru(Cl-tpy)(en)Cl][Cl] (1), [Ru(Cl-tpy)(dach)Cl][Cl] (2), [Ru(Cl-tpy)(bpy)Cl][Cl] (3) and [Ru(tpy)Cl3] (P2), a new complex, [Ru(Cl-tpy)(pic)Cl] (4), was used in the biological studies. Their cytotoxicity was investigated against three different tumor cell lines, i.e., A549 (human lung carcinoma cell line), HCT116 (human colon carcinoma cell line), and CT26 (mouse colon carcinoma cell line), by the MTT assay. Complexes 1 and 2 showed higher activity than complexes 3, 4 and P2 against all the selected cell lines. The results on in vitro anticancer activity confirmed that only compounds that hydrolyze the monodentate ligand at a reasonable rate show moderate activity, provided that the chelate ligand is a hydrogen bond

  7. Structural and spectroscopic characterization of DMF complexes with nitrogen, carbon dioxide, ammonia and water. Infrared matrix isolation and theoretical studies

    Science.gov (United States)

    Sałdyka, Magdalena; Mielke, Zofia; Haupa, Karolina

    2018-02-01

    An infrared spectroscopic and MP2/6-311++G(2d,2p) study of the complexes between N,N-dimethylformamide (DMF) and nitrogen, carbon dioxide, water, ammonia trapped in solid argon matrices is reported. The 1:1 molecular complexes have been identified in the DMF/B/Ar matrices (B = N2, CO, H2O, NH3); their structures were determined by comparison of the spectra with the results of calculations. The analysis of the experimental and theoretical data indicate that the DMF-N2, CO complexes present in the matrices are stabilized by (C=)O⋯N and (C=)O⋯C van der Waals interactions. In turn, in the DMF-H2O, NH3 complexes the (C=)O⋯H(OH) and (C=)O⋯H(NH2) hydrogen bonding is present in which the carbonyl group of DMF acts as a proton acceptor. In all systems studied the C-H⋯X (X = N, C, O) bonding is a second intermolecular force stabilizing the planar complexes. Some spectral features indicate that for DMF-H2O, DMF-NH3 systems the nonplanar structures with the C=O⋯H interaction are also present. The study demonstrated the strong sensitivity of the CH stretching wavenumber to an involvement of the C-H and/or C=O groups of DMF in an intermolecular interaction.

  8. Effect of ultrasonic waves on the water turbidity during the oxidation of phenol. Formation of (hydro)peroxo complexes.

    Science.gov (United States)

    Villota, Natalia; Lomas, Jose M; Camarero, Luis M

    2017-11-01

    Analysis of the kinetics of aqueous phenol oxidation by a sono-Fenton process reveals that the via involving ortho-substituted intermediates prevails: catechol (25.0%), hydroquinone (7.7%) and resorcinol (0.6%). During the oxidation, water rapidly acquires color that reaches its maximum intensity at the maximum concentration of p-benzoquinone. Turbidity formation occurs at a slower rate. Oxidant dosage determines the nature of the intermediates, being trihydroxylated benzenes (pyrogallol, hydroxyhydroquinone) and muconic acid the main precursors causing turbidity. It is found that the concentration of iron species and ultrasonic waves affects the intensity of the turbidity. The pathway of (hydro)peroxo-iron(II) complexes formation is proposed. Operating with 20.0-27.8mgFe 2+ /kW rates leads to formation of (hydro)peroxo-iron(II) complexes, which induce high turbidity levels. These species would dissociate into ZZ-muconic acid and ferrous ions. Applying relationships around 13.9mgFe 2+ /kW, the formation of (hydro)peroxo-iron(III) complexes would occur, which could react with carboxylic acids (2,5-dioxo-3-hexenedioic acid). That reaction induces turbidity slower. This is due to the organic substrate reacting with two molecules of the (hydro)peroxo complex. Therefore, it is necessary to accelerate the iron regeneration, intensifying the ultrasonic irradiation. Afterwards, this complex would dissociate into maleic acid and ferric ions. Copyright © 2017 Elsevier B.V. All rights reserved.

  9. Single-scan z-shim method for reducing susceptibility artifacts in gradient echo myelin water imaging.

    Science.gov (United States)

    Lee, Doohee; Lee, Jingu; Lee, Jongho; Nam, Yoonho

    2018-02-25

    Myelin water imaging (MWI) reportedly corresponds closely to the myelin content in the brain. An MWI technique based on multi-echo gradient echo (mGRE) has recently been proposed as an alternative to the conventional spin-echo-based MWI. However, the mGRE signal is vulnerable to macroscopic field inhomogeneity, which makes MWI unreliable. In the present study, a z-shim-based single-scan correction method is proposed to overcome this limitation. Z-shim gradients in the slice-selection direction were added to an mGRE sequence after an echo time of 12 ms. A 3-pool model corresponding to the proposed sequence was suggested for fitting the acquired signal. The method was evaluated through a comparison with methods without a correction and with post-processing only from non-z-shimmed data. To do this, numerical simulations and in vivo experiments were conducted. The simulation and in vivo experiment results indicated that post-processing alone was not sufficient to offset the macroscopic field inhomogeneity, particularly in inferior regions of the brain. On the other hand, the proposed method compensated the field inhomogeneity in most brain areas. The estimated in vivo myelin water fraction values were in good agreement with literature values obtained by previously proposed field inhomogeneity correction method. The proposed method showed reliable myelin water fraction in most regions of the brain in vivo, including those with severe field inhomogeneity. © 2018 International Society for Magnetic Resonance in Medicine.

  10. Comparison of skin hydration in combination and single use of common moisturizers (cream, toner, and spray water).

    Science.gov (United States)

    Yuanxi, Li; Wei, Hua; Lidan, Xiiong; Li, Li

    2016-01-01

    This study aims to assess the moisturization in combination or single use (including seven general applications) of three common moisturizers: cream, toner, and spray water. Groups were set as C: cream only; T: toner only; C+T, T+C: cream or toner applied successively within a few minutes; C-T, C-S: cream applied with repeated toner or spray water every 2 h; T-T: toner applied with repeated toner every 2 h; and N: untreated group. Outcomes were the change in skin hydration from baseline at 2, 4, 6, and 8 h after applications. All treated zones displayed a significantly higher degree of hydration compared with the untreated zone ( p 35 a.u.), C-T led to greatest hydration change rate compared with others, followed by C+T, T+C, and C. Those three applications exhibited analogous hydration at each test point ( p > 0.05). The hydration rate of C-S differed slightly from T-T, followed by those four mentioned above, with T being the last. For dry skin (hydration value at baseline 0.05), the other results were identical. When cream and toner were applied successively, the application order has little effect on skin hydration. The application of cream only was an effective and brief way to achieve favorable moisturization especially for dry skin. As a complement, repeated application of toner rather than spray water is efficacious for skin hydration.

  11. Fabrication of water-dispersible single-walled carbon nanotube powder using N-methylmorpholine N-oxide

    Science.gov (United States)

    Choi, Hyejun; Woo, Jong Seok; Tark Han, Joong; Park, Soo-Young

    2017-11-01

    Dispersion of nanocarbon materials in liquid media, via solution processing such as spraying, printing, spinning, etc. is one of the prerequisites for practical applications. Here we report that water-dispersible single-walled carbon nanotubes (SWCNTs) were prepared through successive treatments with chlorosulfuric acid (CSA)/H2O2 and N-methylmorpholine N-oxide (NMO) monohydrate. The powder of the CSA/H2O2- and NMO-treated SWCNTs (N-SWCNTs) could be readily redispersed in water in concentrations as high as 1 g l‑1 without requiring a dispersant. The mechanism responsible for the high dispersity of the N-SWCNT powder in polar solvents, including water, was elucidated based on the high polarity of the NMO molecule. In order to highlight the wide applicability of the N-SWCNTs, they were used successfully to prepare conducting thin films by spray-coating plastic substrates with an aqueous hybrid solution containing the N-SWCNTs and Ag nanowires (NWs). In addition, a flexible, large-area thin-film heater was prepared based on the N-SWCNT/AgNW hybrid film with a transmittance of 93% and sheet resistance of 30 Ω sq‑1.

  12. Single-step One-pot Synthesis of Graphene Foam/TiO2 Nanosheet Hybrids for Effective Water Treatment

    Science.gov (United States)

    Wang, Weilin; Wang, Zhaofeng; Liu, Jingjing; Zhang, Zhengguo; Sun, Luyi

    2017-03-01

    Millions of tons of wastewater containing both inorganic and organic pollutants are generated every day, leading to significant social, environmental, and economic issues. Herein, we designed a graphene foam/TiO2 nanosheet hybrid, which is able to effectively remove both chromium (VI) cations and organic pollutants simultaneously. This graphene foam/TiO2 nanosheet hybrid was synthesized via a facile single-step one-pot hydrothermal method. The structure of the hybrid was characterized by scanning electron microscopy (SEM) and transmission electron microscopy (TEM). The hybrid was evaluated for both chromium (VI) and organic pollutants (using methyl blue (MB) as an example) removal, and the removal mechanism was also investigated. During water treatment, graphene and TiO2 nanosheets function complimentarily, leading to a significant synergy. The hybrid exhibited outstanding chromium (VI) and MB removal capacity, much superior to the performance of the individual pure TiO2 sheets or pure graphene foam. The hybrid could also be easily separated after water treatment, and exhibited excellent recycle stability. Considering the very facile synthesis of this graphene foam/TiO2 nanosheet hybrid, and its excellent water treatment performance and recycle stability, such a hybrid is promising for large scale production for practical applications where both chromium (VI) cations and organic dyes are the main pollutants.

  13. Exploiting single photon vacuum ultraviolet photoionization to unravel the synthesis of complex organic molecules in interstellar ices

    Science.gov (United States)

    Abplanalp, Matthew J.; Förstel, Marko; Kaiser, Ralf I.

    2016-01-01

    Complex organic molecules (COM) such as aldehydes, ketones, carboxylic acids, esters, and amides are ubiquitous in the interstellar medium, but traditional gas phase astrochemical models cannot explain their formation routes. By systematically exploiting on line and in situ vacuum ultraviolet photoionization coupled with reflectron time of flight mass spectrometry (PI-ReTOF-MS) and combining these data with infrared spectroscopy (FTIR), we reveal that complex organic molecules can be synthesized within interstellar ices that are condensed on interstellar grains via non-equilibrium reactions involving suprathermal hydrogen atoms at temperatures as low as 5 K. By probing for the first time specific structural isomers without their degradation (fragment-free), the incorporation of tunable vacuum ultraviolet photoionization allows for a much greater understanding of reaction mechanisms that exist in interstellar ices compared to traditional methods, thus eliminating the significant gap between observational and laboratory data that existed for the last decades. With the commission of the Atacama Large Millimeter/Submillimeter Array (ALMA), the number of detections of more complex organic molecules in space will continue to grow ⿿ including biorelevant molecules connected to the Origins of Life theme ⿿ and an understanding of these data will rely on future advances in sophisticated physical chemistry laboratory experiments.

  14. Single- and Multiple-Electron Removal Processes in Proton-Water Vapor Collisions

    Science.gov (United States)

    Murakami, Mitsuko; Kirchner, Tom; Horbatsch, Marko; Jürgen Lüdde, Hans

    2012-06-01

    Charge-state correlated cross sections for single- and multiple-electron removal processes due to capture and ionization in proton-H2O collisions are calculated by using the non-perturbative basis generator method adapted for ion-molecule collisions [1]. Orbital-specific cross sections for vacancy production are evaluated using this method to predict the yields of charged fragments (H2O^+, OH^+, H^+, O^+) according to branching ratios known to be valid at high impact energies. At intermediate and low energies, we obtain fragmentation results on the basis of predicted multi-electron removal cross sections, and explain most of the available experimental data [2]. The cross sections for charge transfer and for ionization are also compared with recent multi-center classical-trajectory Monte Carlo calculations [3] for impact energies from 20keV to several MeV. [4pt] [1] H.J. L"udde et al, Phys. Rev. A 80, 060702(R) (2009)[0pt] [2] M. Murakami et al, to be submitted to Phys. Rev. A (2012)[0pt] [3] C. Illescas et al, Phys. Rev. A 83, 052704 (2011)

  15. Bis-picolinamide Ruthenium(III) Dihalide Complexes: Dichloride-to-Diiodide Exchange Generates Single trans Isomers with High Potency and Cancer Cell Selectivity.

    Science.gov (United States)

    Basri, Aida M; Lord, Rianne M; Allison, Simon J; Rodríguez-Bárzano, Andrea; Lucas, Stephanie J; Janeway, Felix D; Shepherd, Helena J; Pask, Christopher M; Phillips, Roger M; McGowan, Patrick C

    2017-05-05

    A library of new bis-picolinamide ruthenium(III) dihalide complexes of the type [RuX 2 L 2 ] (X=Cl or I, L=picolinamide) have been synthesised and characterised. The complexes exhibit different picolinamide ligand binding modes, whereby one ligand is bound (N,N) and the other bound (N,O). Structural studies revealed a mixture of cis and trans isomers for the [RuCl 2 L 2 ] complexes but upon a halide exchange reaction to yield [RuI 2 L 2 ], only single trans isomers were detected. High cytotoxic activity against human cancer cell lines was observed, with the potencies of some complexes similar to or better than cisplatin. The conversion to [RuI 2 L 2 ] substantially increased the activity towards cancer cell lines by more than twelvefold. The [RuI 2 L 2 ] complexes displayed potent activity against the A2780cis (cisplatin-resistant human ovarian cancer) cell line, with a more than fourfold higher potency than cisplatin. Equitoxic activity was observed against normoxic and hypoxic cancer cells, which indicates the potential to eradicate both the hypoxic and aerobic fractions of solid tumours with similar efficiency. The activity of selected complexes against non-cancer ARPE-19 cells was also tested. The [RuI 2 L 2 ] complexes were found to be more potent than the [RuCl 2 L 2 ] analogues and also more selective towards cancer cells with a selectivity factor in excess of sevenfold. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  16. Single-molecule conductance of a chemically modified, π-extended tetrathiafulvalene and its charge-transfer complex with F4TCNQ.

    Science.gov (United States)

    García, Raúl; Herranz, M Ángeles; Leary, Edmund; González, M Teresa; Bollinger, Gabino Rubio; Bürkle, Marius; Zotti, Linda A; Asai, Yoshihiro; Pauly, Fabian; Cuevas, Juan Carlos; Agraït, Nicolás; Martín, Nazario

    2015-01-01

    We describe the synthesis and single-molecule electrical transport properties of a molecular wire containing a π-extended tetrathiafulvalene (exTTF) group and its charge-transfer complex with F4TCNQ. We form single-molecule junctions using the in situ break junction technique using a homebuilt scanning tunneling microscope with a range of conductance between 10 G0 down to 10(-7) G0. Within this range we do not observe a clear conductance signature of the neutral parent molecule, suggesting either that its conductance is too low or that it does not form a stable junction. Conversely, we do find a clear conductance signature in the experiments carried out on the charge-transfer complex. Due to the fact we expected this species to have a higher conductance than the neutral molecule, we believe this supports the idea that the conductance of the neutral molecule is very low, below our measurement sensitivity. This idea is further supported by theoretical calculations. To the best of our knowledge, these are the first reported single-molecule conductance measurements on a molecular charge-transfer species.

  17. Complex Formation of Selected Radionuclides with Ligands Commonly Found in Ground Water: Low Molecular Organic Acids

    DEFF Research Database (Denmark)

    Jensen, Bror Skytte; Jensen, H.

    1985-01-01

    A general approach to the analysis of potentiometric data on complex formation between cations and polybasic amphoteric acids is described. The method is used for the characterisation of complex formation between Cs+, Sr2+, Co2+, La 3+, and Eu3+ with a α-hydroxy acids, tartaric acid and citric acid......, and with the α-amino acids, aspartic acid and L-cysteine. The cations have been chosen as typical components of reactor waste, and the acids because they are often found as products of microbial activity in pits or wherever organic material decays...

  18. Two-dimensional strandness-dependent electrophoresis: a method to characterize single-stranded DNA, double-stranded DNA, and RNA-DNA hybrids in complex samples.

    Science.gov (United States)

    Gunnarsson, Gudmundur H; Gudmundsson, Bjarki; Thormar, Hans G; Alfredsson, Arni; Jonsson, Jon J

    2006-03-01

    We describe two-dimensional strandness-dependent electrophoresis (2D-SDE) for quantification and length distribution analysis of single-stranded (ss) DNA fragments, double-stranded (ds) DNA fragments, RNA-DNA hybrids, and nicked DNA fragments in complex samples. In the first dimension nucleic acid molecules are separated based on strandness and length in the presence of 7 M urea. After the first-dimension electrophoresis all nucleic acid fragments are heat denatured in the gel. During the second-dimension electrophoresis all nucleic acid fragments are single-stranded and migrate according to length. 2D-SDE takes about 90 min and requires only basic skills and equipment. We show that 2D-SDE has many applications in