Structures of transcription pre-initiation complex with TFIIH and Mediator.

Science.gov (United States)

Schilbach, S; Hantsche, M; Tegunov, D; Dienemann, C; Wigge, C; Urlaub, H; Cramer, P

2017-11-09

For the initiation of transcription, RNA polymerase II (Pol II) assembles with general transcription factors on promoter DNA to form the pre-initiation complex (PIC). Here we report cryo-electron microscopy structures of the Saccharomyces cerevisiae PIC and PIC-core Mediator complex at nominal resolutions of 4.7 Å and 5.8 Å, respectively. The structures reveal transcription factor IIH (TFIIH), and suggest how the core and kinase TFIIH modules function in the opening of promoter DNA and the phosphorylation of Pol II, respectively. The TFIIH core subunit Ssl2 (a homologue of human XPB) is positioned on downstream DNA by the 'E-bridge' helix in TFIIE, consistent with TFIIE-stimulated DNA opening. The TFIIH kinase module subunit Tfb3 (MAT1 in human) anchors the kinase Kin28 (CDK7), which is mobile in the PIC but preferentially located between the Mediator hook and shoulder in the PIC-core Mediator complex. Open spaces between the Mediator head and middle modules may allow access of the kinase to its substrate, the C-terminal domain of Pol II.

Assessing Mediation Using Marginal Structural Models in the Presence of Confounding and Moderation

Science.gov (United States)

Coffman, Donna L.; Zhong, Wei

2012-01-01

This article presents marginal structural models with inverse propensity weighting (IPW) for assessing mediation. Generally, individuals are not randomly assigned to levels of the mediator. Therefore, confounders of the mediator and outcome may exist that limit causal inferences, a goal of mediation analysis. Either regression adjustment or IPW…

The benzoquinone-mediated electrochemical microbial biosensor for water biotoxicity assay

International Nuclear Information System (INIS)

Li, Jiuming; Yu, Yuan; Wang, Yuning; Qian, Jun; Zhi, Jinfang

2013-01-01

Graphical abstract: The mediator can participate in microorganism respiration, accept the electrons from respiratory chains, and therefore be reduced by microorganism. The re-oxidization currents of mediators on electrode can reflect the microbial activity, and when respiration is suppressed by toxicants, it can be detected by the resulting change of currents. Unlike other biotoxicity tests, which record the toxic effect after a fixed time for incubation of biocomponents and toxicants, this mediated whole cell biosensor can provide a real-time monitor of the microbial activity during the measurement. -- Abstract: A simple mediated microbial biosensor providing real-time monitoring of water quality and evaluation of biotoxicity was fabricated by entrapping Escherichia coli (E. coli) cells in gelatin on glassy carbon electrode with benzoquinone as the redox mediator. The biotoxicity assay was based on the respiratory activity of E. coli cells estimated by the oxidation current of microbially reduced benzoquinone. The neutrality and lipophilicity rendered benzoquinone better efficiency than ferricyanide in mediated microbial reactions. After the optimization of preparation conditions, the prepared microbial biosensors have measured several common toxicants with different concentrations. In addition, the biotoxicity of binary mixtures of heavy metals and wastewater were investigated. The fabricated biosensor exhibited good repeatability and stability in the biotoxicity measurements

Propelling a water drop with the vapor-mediated Marangoni effect

Science.gov (United States)

Kim, Seungho; Kim, Ho-Young

2013-11-01

We show that a water drop on solid surfaces can be propelled just by placing a volatile alcohol drop nearby. It is found to be because the water-air interface near the alcohol drop mixes with alcohol vapor, thereby locally lowering the surface tension. The surface-tension-gradient induces the motion of the water drop, enabling the trajectory control of water drops through the motion of remote alcohol drops. This vapor-mediated Marangoni effect also gives rise to other interesting interfacial flow phenomena, such as nucleation of holes on a water film and ballooning of a water drop hanging from a syringe needle with the approach of an alcohol drop. We visualize such interfacial dynamics with a high-speed camera and rationalize their salient features by scaling analysis. This work was supported by the National Research Foundation of Korea (grant no. 2012-008023).

Core Mediator structure at 3.4 Å extends model of transcription initiation complex.

Science.gov (United States)

Nozawa, Kayo; Schneider, Thomas R; Cramer, Patrick

2017-05-11

Mediator is a multiprotein co-activator that binds the transcription pre-initiation complex (PIC) and regulates RNA polymerase (Pol) II. The Mediator head and middle modules form the essential core Mediator (cMed), whereas the tail and kinase modules play regulatory roles. The architecture of Mediator and its position on the PIC are known, but atomic details are limited to Mediator subcomplexes. Here we report the crystal structure of the 15-subunit cMed from Schizosaccharomyces pombe at 3.4 Å resolution. The structure shows an unaltered head module, and reveals the intricate middle module, which we show is globally required for transcription. Sites of known Mediator mutations cluster at the interface between the head and middle modules, and in terminal regions of the head subunits Med6 (ref. 16) and Med17 (ref. 17) that tether the middle module. The structure led to a model for Saccharomyces cerevisiae cMed that could be combined with the 3.6 Å cryo-electron microscopy structure of the core PIC (cPIC). The resulting atomic model of the cPIC-cMed complex informs on interactions of the submodules forming the middle module, called beam, knob, plank, connector, and hook. The hook is flexibly linked to Mediator by a conserved hinge and contacts the transcription initiation factor IIH (TFIIH) kinase that phosphorylates the carboxy (C)-terminal domain (CTD) of Pol II and was recently positioned on the PIC. The hook also contains residues that crosslink to the CTD and reside in a previously described cradle. These results provide a framework for understanding Mediator function, including its role in stimulating CTD phosphorylation by TFIIH.

Assessing mediation using marginal structural models in the presence of confounding and moderation

OpenAIRE

Coffman, Donna L.; Zhong, Wei

2012-01-01

This paper presents marginal structural models (MSMs) with inverse propensity weighting (IPW) for assessing mediation. Generally, individuals are not randomly assigned to levels of the mediator. Therefore, confounders of the mediator and outcome may exist that limit causal inferences, a goal of mediation analysis. Either regression adjustment or IPW can be used to take confounding into account, but IPW has several advantages. Regression adjustment of even one confounder of the mediator and ou...

Structure of a Complete Mediator-RNA Polymerase II Pre-Initiation Complex.

Science.gov (United States)

Robinson, Philip J; Trnka, Michael J; Bushnell, David A; Davis, Ralph E; Mattei, Pierre-Jean; Burlingame, Alma L; Kornberg, Roger D

2016-09-08

A complete, 52-protein, 2.5 million dalton, Mediator-RNA polymerase II pre-initiation complex (Med-PIC) was assembled and analyzed by cryo-electron microscopy and by chemical cross-linking and mass spectrometry. The resulting complete Med-PIC structure reveals two components of functional significance, absent from previous structures, a protein kinase complex and the Mediator-activator interaction region. It thereby shows how the kinase and its target, the C-terminal domain of the polymerase, control Med-PIC interaction and transcription. Copyright © 2016 Elsevier Inc. All rights reserved.

Ambient iron-mediated aeration (IMA) for water reuse.

Science.gov (United States)

Deng, Yang; Englehardt, James D; Abdul-Aziz, Samer; Bataille, Tristan; Cueto, Josenrique; De Leon, Omar; Wright, Mary E; Gardinali, Piero; Narayanan, Aarthi; Polar, Jose; Tomoyuki, Shibata

2013-02-01

Global water shortages caused by rapidly expanding population, escalating water consumption, and dwindling water reserves have rendered water reuse a strategically significant approach to meet current and future water demand. This study is the first to our knowledge to evaluate the technical feasibility of iron-mediated aeration (IMA), an innovative, potentially economical, holistic, oxidizing co-precipitation process operating at room temperature, atmospheric pressure, and neutral pH, for water reuse. In the IMA process, dissolved oxygen (O₂) was continuously activated by zero-valent iron (Fe⁰) to produce reactive oxygen species (ROS) at ambient pH, temperature, and pressure. Concurrently, iron sludge was generated as a result of iron corrosion. Bench-scale tests were conducted to study the performance of IMA for treatment of secondary effluent, natural surface water, and simulated contaminated water. The following removal efficiencies were achieved: 82.2% glyoxylic acid, ~100% formaldehyde as an oxidation product of glyoxylic acid, 94% of Ca²⁺ and associated alkalinity, 44% of chemical oxygen demand (COD), 26% of electrical conductivity (EC), 98% of di-n-butyl phthalate (DBP), 80% of 17β-estradiol (E2), 45% of total nitrogen (TN), 96% of total phosphorus (TP), 99.8% of total Cr, >90% of total Ni, 99% of color, 3.2 log removal of total coliform, and 2.4 log removal of E. Coli. Removal was attributed principally to chemical oxidation, precipitation, co-precipitation, coagulation, adsorption, and air stripping concurrently occurring during the IMA treatment. Results suggest that IMA is a promising treatment technology for water reuse. Copyright © 2012 Elsevier Ltd. All rights reserved.

Mediation pathways and effects of green structures on respiratory mortality via reducing air pollution

OpenAIRE

Shen, Yu-Sheng; Lung, Shih-Chun Candice

2017-01-01

Previous studies have shown both health and environmental benefits of green spaces, especially in moderating temperature and reducing air pollution. However, the characteristics of green structures have been overlooked in previous investigations. In addition, the mediation effects of green structures on respiratory mortality have not been assessed. This study explores the potential mediation pathways and effects of green structure characteristics on respiratory mortality through temperature, ...

Mediation pathways and effects of green structures on respiratory mortality via reducing air pollution.

Science.gov (United States)

Shen, Yu-Sheng; Lung, Shih-Chun Candice

2017-02-23

Previous studies have shown both health and environmental benefits of green spaces, especially in moderating temperature and reducing air pollution. However, the characteristics of green structures have been overlooked in previous investigations. In addition, the mediation effects of green structures on respiratory mortality have not been assessed. This study explores the potential mediation pathways and effects of green structure characteristics on respiratory mortality through temperature, primary and secondary air pollutants separately using partial least squares model with data from Taiwan. The measurable characteristics of green structure include the largest patch percentage, landscape proportion, aggregation, patch distance, and fragmentation. The results showed that mortality of pneumonia and chronic lower respiratory diseases could be reduced by minimizing fragmentation and increasing the largest patch percentage of green structure, and the mediation effects are mostly through reducing air pollutants rather than temperature. Moreover, a high proportion of but fragmented green spaces would increase secondary air pollutants and enhance health risks; demonstrating the deficiency of traditional greening policy with primary focus on coverage ratio. This is the first research focusing on mediation effects of green structure characteristics on respiratory mortality, revealing that appropriate green structure planning can be a useful complementary strategy in environmental health management.

Causal Models for Mediation Analysis: An Introduction to Structural Mean Models.

Science.gov (United States)

Zheng, Cheng; Atkins, David C; Zhou, Xiao-Hua; Rhew, Isaac C

2015-01-01

Mediation analyses are critical to understanding why behavioral interventions work. To yield a causal interpretation, common mediation approaches must make an assumption of "sequential ignorability." The current article describes an alternative approach to causal mediation called structural mean models (SMMs). A specific SMM called a rank-preserving model (RPM) is introduced in the context of an applied example. Particular attention is given to the assumptions of both approaches to mediation. Applying both mediation approaches to the college student drinking data yield notable differences in the magnitude of effects. Simulated examples reveal instances in which the traditional approach can yield strongly biased results, whereas the RPM approach remains unbiased in these cases. At the same time, the RPM approach has its own assumptions that must be met for correct inference, such as the existence of a covariate that strongly moderates the effect of the intervention on the mediator and no unmeasured confounders that also serve as a moderator of the effect of the intervention or the mediator on the outcome. The RPM approach to mediation offers an alternative way to perform mediation analysis when there may be unmeasured confounders.

Water polygons in high-resolution protein crystal structures.

Science.gov (United States)

Lee, Jonas; Kim, Sung-Hou

2009-07-01

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

Testing Mediation Using Multiple Regression and Structural Equation Modeling Analyses in Secondary Data

Science.gov (United States)

Li, Spencer D.

2011-01-01

Mediation analysis in child and adolescent development research is possible using large secondary data sets. This article provides an overview of two statistical methods commonly used to test mediated effects in secondary analysis: multiple regression and structural equation modeling (SEM). Two empirical studies are presented to illustrate the…

Shock wave focusing in water inside convergent structures

Directory of Open Access Journals (Sweden)

C Wang

2016-09-01

Full Text Available Experiments on shock focusing in water-filled convergent structures have been performed. A shock wave in water is generated by means of a projectile, launched from a gas gun, which impacts a water-filled convergent structure. Two types of structures have been tested; a bulk material and a thin shell structure. The geometric shape of the convergent structures is given by a logarithmic spiral, and this particular shape is chosen because it maximizes the amount of energy reaching the focal region. High-speed schlieren photography is used to visualize the shock dynamics during the focusing event. Results show that the fluid-structure interaction between the thin shell structure and the shock wave in the water is different from that of a bulk structure; multiple reflections of the shock wave inside the thin shell are reflected back into the water, thus creating a wave train, which is not observed for shock focusing in a bulk material.

Water's Interfacial Hydrogen Bonding Structure Reveals the Effective Strength of Surface-Water Interactions.

Science.gov (United States)

Shin, Sucheol; Willard, Adam P

2018-06-05

We combine all-atom molecular dynamics simulations with a mean field model of interfacial hydrogen bonding to analyze the effect of surface-water interactions on the structural and energetic properties of the liquid water interface. We show that the molecular structure of water at a weakly interacting ( i.e., hydrophobic) surface is resistant to change unless the strength of surface-water interactions are above a certain threshold. We find that below this threshold water's interfacial structure is homogeneous and insensitive to the details of the disordered surface, however, above this threshold water's interfacial structure is heterogeneous. Despite this heterogeneity, we demonstrate that the equilibrium distribution of molecular orientations can be used to quantify the energetic component of the surface-water interactions that contribute specifically to modifying the interfacial hydrogen bonding network. We identify this specific energetic component as a new measure of hydrophilicity, which we refer to as the intrinsic hydropathy.

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.

Leader Empowering Behaviours and Work Engagement: The Mediating Role of Structural Empowerment.

Science.gov (United States)

Cziraki, Karen; Laschinger, Heather

2015-09-01

Reports of poor working conditions persist amid ongoing healthcare restructuring. Simultaneously, nursing shortage threats continue as the nursing population ages. Leadership strategies that create empowering working conditions are likely to retain nurses who are eligible to retire, and attract future nurses to the profession. Several studies have focused on leader behaviours and structural empowerment in recent years and how these impact the work environment and staff engagement. Correlations among leader empowering behaviours, structural empowerment and work engagement have been demonstrated (Laschinger et al. 1999; Peachey 2002); however, there is a gap in the empirical literature as to how leader empowering behaviours influence nurses' work engagement by creating structurally empowering work environments. Kanter's (1977, 1993) structural empowerment theory was used to test this proposition using data from a cross-sectional study of 322 Ontario staff nurses. Mediation analysis revealed that structural empowerment partially mediated the influence of leader empowering behaviours on work engagement. The implications for healthcare managers and leaders are discussed with a view to the recruitment and retention of nursing staff, by fostering greater work engagement. Copyright © 2015 Longwoods Publishing.

Depressive symptoms, lifestyle structure, and ART adherence among HIV-infected individuals: a longitudinal mediation analysis.

Science.gov (United States)

Magidson, Jessica F; Blashill, Aaron J; Safren, Steven A; Wagner, Glenn J

2015-01-01

Despite the well-documented relationship between depression and antiretroviral therapy (ART) nonadherence, few studies have identified explanatory pathways through which depression affects adherence. The current study tested lifestyle structure-the degree of organization and routinization of daily activities-as a mediator of this relationship, given previous evidence of lifestyle structure being associated with both depression and ART nonadherence. HIV-infected individuals starting or re-starting ART in the California Collaborative Treatment Group 578 study (n = 199) were assessed over 48 weeks. Adherence was measured using electronic monitoring caps to determine dose timing and doses taken, and viral load was assessed. The mediating role of lifestyle structure was tested using generalized linear mixed-effects modeling and bootstrapping. Lifestyle significantly mediated the relationship between depression and both measures of ART adherence behavior. Interventions that minimize disruptions to lifestyle structure and link adherence to daily activities may be useful for individuals with depression and ART nonadherence.

Structural basis of omalizumab therapy and omalizumab-mediated IgE exchange

OpenAIRE

Pennington, Luke F.; Tarchevskaya, Svetlana; Brigger, Daniel; Sathiyamoorthy, Karthik; Graham, Michelle T.; Nadeau, Kari Christine; Eggel, Alexander; Jardetzky, Theodore S.

2016-01-01

Omalizumab is a widely used therapeutic anti-IgE antibody. Here we report the crystal structure of the omalizumab-Fab in complex with an IgE-Fc fragment. This structure reveals the mechanism of omalizumab-mediated inhibition of IgE interactions with both high- and low-affinity IgE receptors, and explains why omalizumab selectively binds free IgE. The structure of the complex also provides mechanistic insight into a class of disruptive IgE inhibitors that accelerate the dissociation of the hig...

The structure of liquid water; La structure de l'eau liquide

Energy Technology Data Exchange (ETDEWEB)

Marin, B [Commissariat a l' Energie Atomique, Fontenay-aux-Roses (France). Centre d' Etudes Nucleaires

1969-07-01

We have tried to expose a bibliography so complete as possible on structure of liquid water. One synthesis of the different models of water structure is presently impossible, so, we have exposed the main properties of water. We have pointed out the new hypotheses on the electronic structure of water molecule and on the theory of hydrogen bond. After that, we have put together the studies of structure by spectroscopy and given the main deductions of some workers on this subject. We have also exposed the characteristics of processes: relaxation and dielectric constant, influence of temperature on structure. At last, we have considered briefly the partition and thermodynamic functions established from the various models proposed. (author) [French] Nous nous sommes proposes d'ecrire une bibliographie aussi complete que possible sur la structure de l'eau liquide. Apres avoir rappele les differentes tentatives d'etablissement de modele de structure, et s'etre rendu compte qu'une synthese s'averait impossible, il nous est apparu souhaitable d'exposer les principales proprietes de l'eau. C'est ainsi que nous avons donne les hypotheses les plus recentes sur la structure electronique de la molecule d'eau ainsi que celles concernant la theorie de la liaison hydrogene. Puis nous avons rassemble les etudes de structure par spectroscopie et fourni les deductions auxquelles les divers auteurs sont arrives. Nous avons egalement expose les caracteristiques des processus tels que: relaxation et constante dielectrique, l'influence de la temperature sur la structure et enfin nous avons donne brievement les fonctions de partition et les grandeurs thermodynamiques etablies a partir des divers modeles proposes. (auteur)

Water-mediated electrochemical nano-writing on thin ceria films

International Nuclear Information System (INIS)

Yang, Nan; Doria, Sandra; Tebano, Antonello; Licoccia, Silvia; Balestrino, Giuseppe; Kumar, Amit; Arruda, Thomas M; Jesse, Stephen; Ivanov, Ilia N; Baddorf, Arthur P; Strelcov, Evgheni; Kalinin, Sergei V; Jang, Jae Hyuck; Borisevich, Albina Y

2014-01-01

Bias dependent mechanisms of irreversible cathodic and anodic processes on a pure CeO 2 film are studied using modified atomic force microscopy (AFM). For a moderate positive bias applied to the AFM tip an irreversible electrochemical reduction reaction is found, associated with significant local volume expansion. By changing the experimental conditions we are able to deduce the possible role of water in this process. Simultaneous detection of tip height and current allows the onset of conductivity and the electrochemical charge transfer process to be separated, further elucidating the reaction mechanism. The standard anodic/cathodic behavior is recovered in the high bias regime, where a sizable transport current flows between the tip and the film. These studies give insight into the mechanisms of the tip-induced electrochemical reactions as mediated by electronic currents, and into the role of water in these processes, as well as providing a different approach for electrochemical nano-writing. (paper)

Carrier Mediated Distribution System (CAMDIS): a new approach for the measurement of octanol/water distribution coefficients.

Science.gov (United States)

Wagner, Bjoern; Fischer, Holger; Kansy, Manfred; Seelig, Anna; Assmus, Frauke

2015-02-20

Here we present a miniaturized assay, referred to as Carrier-Mediated Distribution System (CAMDIS) for fast and reliable measurement of octanol/water distribution coefficients, log D(oct). By introducing a filter support for octanol, phase separation from water is facilitated and the tendency of emulsion formation (emulsification) at the interface is reduced. A guideline for the best practice of CAMDIS is given, describing a strategy to manage drug adsorption at the filter-supported octanol/buffer interface. We validated the assay on a set of 52 structurally diverse drugs with known shake flask log D(oct) values. Excellent agreement with literature data (r(2) = 0.996, standard error of estimate, SEE = 0.111), high reproducibility (standard deviation, SD < 0.1 log D(oct) units), minimal sample consumption (10 μL of 100 μM DMSO stock solution) and a broad analytical range (log D(oct) range = -0.5 to 4.2) make CAMDIS a valuable tool for the high-throughput assessment of log D(oc)t. Copyright © 2014 Elsevier B.V. All rights reserved.

A QM/MM refinement of an experimental DNA structure with metal-mediated base pairs.

Science.gov (United States)

Kumbhar, Sadhana; Johannsen, Silke; Sigel, Roland K O; Waller, Mark P; Müller, Jens

2013-10-01

A series of hybrid quantum mechanical/molecular mechanical (QM/MM) calculations was performed on models of a DNA duplex with artificial silver(I)-mediated imidazole base pairs. The optimized structures were compared to the original experimental NMR structure (Nat. Chem. 2 (2010) 229-234). The metal⋯metal distances are significantly shorter (~0.5Å) in the QM/MM model than in the original NMR structure. As a result, argentophilic interactions are feasible between the silver(I) ions of neighboring metal-mediated base pairs. Using the computationally determined metal⋯metal distances, a re-refined NMR solution structure of the DNA duplex was obtained. In this new NMR structure, all experimental constraints remain fulfilled. The new NMR structure shows less deviation from the regular B-type conformation than the original one. This investigation shows that the application of QM/MM models to generate additional constraints to be used during NMR structural refinements represents an elegant approach to obtaining high-resolution NMR structures. Copyright © 2013 Elsevier Inc. All rights reserved.

AFM Structural Characterization of Drinking Water Biofilm ...

Science.gov (United States)

Due to the complexity of mixed culture drinking water biofilm, direct visual observation under in situ conditions has been challenging. In this study, atomic force microscopy (AFM) revealed the three dimensional morphology and arrangement of drinking water relevant biofilm in air and aqueous solution. Operating parameters were optimized to improve imaging of structural details for a mature biofilm in liquid. By using a soft cantilever (0.03 N/m) and slow scan rate (0.5 Hz), biofilm and individual bacterial cell’s structural topography were resolved and continuously imaged in liquid without loss of spatial resolution or sample damage. The developed methodology will allow future in situ investigations to temporally monitor mixed culture drinking water biofilm structural changes during disinfection treatments. Due to the complexity of mixed culture drinking water biofilm, direct visual observation under in situ conditions has been challenging. In this study, atomic force microscopy (AFM) revealed the three dimensional morphology and arrangement of drinking water relevant biofilm in air and aqueous solution. Operating parameters were optimized to improve imaging of structural details for a mature biofilm in liquid. By using a soft cantilever (0.03 N/m) and slow scan rate (0.5 Hz), biofilm and individual bacterial cell’s structural topography were resolved and continuously imaged in liquid without loss of spatial resolution or sample damage. The developed methodo

Mediation analysis with time varying exposures and mediators.

Science.gov (United States)

VanderWeele, Tyler J; Tchetgen Tchetgen, Eric J

2017-06-01

In this paper we consider causal mediation analysis when exposures and mediators vary over time. We give non-parametric identification results, discuss parametric implementation, and also provide a weighting approach to direct and indirect effects based on combining the results of two marginal structural models. We also discuss how our results give rise to a causal interpretation of the effect estimates produced from longitudinal structural equation models. When there are time-varying confounders affected by prior exposure and mediator, natural direct and indirect effects are not identified. However, we define a randomized interventional analogue of natural direct and indirect effects that are identified in this setting. The formula that identifies these effects we refer to as the "mediational g-formula." When there is no mediation, the mediational g-formula reduces to Robins' regular g-formula for longitudinal data. When there are no time-varying confounders affected by prior exposure and mediator values, then the mediational g-formula reduces to a longitudinal version of Pearl's mediation formula. However, the mediational g-formula itself can accommodate both mediation and time-varying confounders and constitutes a general approach to mediation analysis with time-varying exposures and mediators.

Zinc oxide nanorod mediated visible light photoinactivation of model microbes in water

Energy Technology Data Exchange (ETDEWEB)

Sapkota, Ajaya; Anceno, Alfredo J; Dutta, Joydeep [Center of Excellence in Nanotechnology, Asian Institute of Technology, Klong Luang, Pathumthani 12120 (Thailand); Baruah, Sunandan; Shipin, Oleg V, E-mail: alfredo.anceno@cemagref.fr, E-mail: joy@ait.ac.th [Environmental Engineering and Management, Asian Institute of Technology, Klong Luang, Pathumthani 12120 (Thailand)

2011-05-27

The inactivation of model microbes in aqueous matrix by visible light photocatalysis as mediated by ZnO nanorods was investigated. ZnO nanorods were grown on glass substrate following a hydrothermal route and employed in the inactivation of gram-negative Escherichia coli and gram-positive Bacillus subtilis in MilliQ water. The concentration of Zn{sup 2+} ions in the aqueous matrix, bacterial cell membrane damage, and DNA degradation at post-exposure were also studied. The inactivation efficiencies for both organisms under light conditions were about two times higher than under dark conditions across the cell concentrations assayed. Anomalies in supernatant Zn{sup 2+} concentration were observed under both conditions as compared to control treatments, while cell membrane damage and DNA degradation were observed only under light conditions. Inactivation under dark conditions was hence attributed to the bactericidal effect of Zn{sup 2+} ions, while inactivation under light conditions was due to the combined effects of Zn{sup 2+} ions and photocatalytically mediated electron injection. The reduction of pathogenic bacterial densities by the photocatalytically active ZnO nanorods in the presence of visible light implies potential ex situ application in water decontamination at ambient conditions under sunlight.

Structural analysis of site-directed mutants of cellular retinoic acid-binding protein II addresses the relationship between structural integrity and ligand binding

International Nuclear Information System (INIS)

Vaezeslami, Soheila; Jia, Xiaofei; Vasileiou, Chrysoula; Borhan, Babak; Geiger, James H.

2008-01-01

A water network stabilizes the structure of cellular retionic acid binding protein II. The structural integrity of cellular retinoic acid-binding protein II (CRABPII) has been investigated using the crystal structures of CRABPII mutants. The overall fold was well maintained by these CRABPII mutants, each of which carried multiple different mutations. A water-mediated network is found to be present across the large binding cavity, extending from Arg111 deep inside the cavity to the α2 helix at its entrance. This chain of interactions acts as a ‘pillar’ that maintains the integrity of the protein. The disruption of the water network upon loss of Arg111 leads to decreased structural integrity of the protein. A water-mediated network can be re-established by introducing the hydrophilic Glu121 inside the cavity, which results in a rigid protein with the α2 helix adopting an altered conformation compared with wild-type CRABPII

Structure of the floating water bridge and water in an electric field.

Science.gov (United States)

Skinner, Lawrie B; Benmore, Chris J; Shyam, Badri; Weber, J K R; Parise, John B

2012-10-09

The floating water bridge phenomenon is a freestanding rope-shaped connection of pure liquid water, formed under the influence of a high potential difference (approximately 15 kV). Several recent spectroscopic, optical, and neutron scattering studies have suggested that the origin of the bridge is associated with the formation of anisotropic chains of water molecules in the liquid. In this work, high energy X-ray diffraction experiments have been performed on a series of floating water bridges as a function of applied voltage, bridge length, and position within the bridge. The two-dimensional X-ray scattering data showed no direction-dependence, indicating that the bulk water molecules do not exhibit any significant preferred orientation along the electric field. The only structural changes observed were those due to heating, and these effects were found to be the same as for bulk water. These X-ray scattering measurements are supported by molecular dynamics (MD) simulations which were performed under electric fields of 10(6) V/m and 10(9) V/m. Directional structure factor calculations were made from these simulations parallel and perpendicular to the E-field. The 10(6) V/m model showed no significant directional-dependence (anisotropy) in the structure factors. The 10(9) V/m model however, contained molecules aligned by the E-field, and had significant structural anisotropy.

Global efficiency of structural networks mediates cognitive control in Mild Cognitive Impairment

Directory of Open Access Journals (Sweden)

Rok Berlot

2016-12-01

Full Text Available Background: Cognitive control has been linked to both the microstructure of individual tracts and the structure of whole-brain networks, but their relative contributions in health and disease remain unclear. Objective: To determine the contribution of both localised white matter tract damage and disruption of global network architecture to cognitive control, in older age and Mild Cognitive Impairment (MCI.Methods: 25 patients with MCI and 20 age, sex and intelligence-matched healthy volunteers were investigated with 3 Tesla structural magnetic resonance imaging (MRI. Cognitive control and episodic memory were evaluated with established tests. Structural network graphs were constructed from diffusion MRI-based whole-brain tractography. Their global measures were calculated using graph theory. Regression models utilized both global network metrics and microstructure of specific connections, known to be critical for each domain, to predict cognitive scores. Results: Global efficiency and the mean clustering coefficient of networks were reduced in MCI. Cognitive control was associated with global network topology. Episodic memory, in contrast, correlated with individual temporal tracts only. Relationships between cognitive control and network topology were attenuated by addition of single tract measures to regression models, consistent with a partial mediation effect. The mediation effect was stronger in MCI than healthy volunteers, explaining 23-36% of the effect of cingulum microstructure on cognitive control performance. Network clustering was a significant mediator in the relationship between tract microstructure and cognitive control in both groups. Conclusions: The status of critical connections and large-scale network topology are both important for maintenance of cognitive control in MCI. Mediation via large-scale networks is more important in patients with MCI than healthy volunteers. This effect is domain-specific, and true for cognitive

Gas-phase water-mediated equilibrium between methylglyoxal and its geminal diol

Science.gov (United States)

Axson, Jessica L.; Takahashi, Kaito; De Haan, David O.; Vaida, Veronica

2010-01-01

In aqueous solution, aldehydes, and to a lesser extent ketones, hydrate to form geminal diols. We investigate the hydration of methylglyoxal (MG) in the gas phase, a process not previously considered to occur in water-restricted environments. In this study, we spectroscopically identified methylglyoxal diol (MGD) and obtained the gas-phase partial pressures of MG and MGD. These results, in conjunction with the relative humidity, were used to obtain the equilibrium constant, KP, for the water-mediated hydration of MG in the gas phase. The Gibbs free energy for this process, ΔG°, obtained as a result, suggests a larger than expected gas-phase diol concentration. This may have significant implications for understanding the role of organics in atmospheric chemistry. PMID:20142510

Structural and functional significance of water permeation through cotransporters

DEFF Research Database (Denmark)

Zeuthen, Thomas; Gorraitz, Edurne; Her, Ka

2016-01-01

Membrane transporters, in addition to their major role as specific carriers for ions and small molecules, can also behave as water channels. However, neither the location of the water pathway in the protein nor their functional importance is known. Here, we map the pathway for water and urea...... through the intestinal sodium/glucose cotransporter SGLT1. Molecular dynamics simulations using the atomic structure of the bacterial transporter vSGLT suggest that water permeates the same path as Na+ and sugar. On a structural model of SGLT1, based on the homology structure of vSGLT, we identified...... to be due to alterations in steric hindrance to water and urea, and/or changes in protein folding caused by mismatching of side chains in the water pathway. Water permeation through SGLT1 and other transporters bears directly on the structural mechanism for the transport of polar solutes through...

Polyamide membranes with nanoscale Turing structures for water purification

Science.gov (United States)

Tan, Zhe; Chen, Shengfu; Peng, Xinsheng; Zhang, Lin; Gao, Congjie

2018-05-01

The emergence of Turing structures is of fundamental importance, and designing these structures and developing their applications have practical effects in chemistry and biology. We use a facile route based on interfacial polymerization to generate Turing-type polyamide membranes for water purification. Manipulation of shapes by control of reaction conditions enabled the creation of membranes with bubble or tube structures. These membranes exhibit excellent water-salt separation performance that surpasses the upper-bound line of traditional desalination membranes. Furthermore, we show the existence of high water permeability sites in the Turing structures, where water transport through the membranes is enhanced.

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

Perspective on the structure of liquid water

International Nuclear Information System (INIS)

Nilsson, A.; Pettersson, L.G.M.

2011-01-01

Graphical abstract: Liquid water can be described in a fluctuating inhomogeneous picture with two local structural motifs that are spatially separated. At ambient temperatures most molecules favor a closer packing than tetrahedral, with strongly distorted hydrogen bonds giving higher density (yellow), which allows the quantized librational modes to be excited and contribute to the entropy, but with enthalpically favored tetrahedrally bonded water patches appearing as fluctuations (blue), i.e. a competition between entropy and enthalpy. Upon cooling water the amount of molecules participating in tetrahedral structures and the size of the tetrahedral patches increase. Highlights: ► Two components maximizing either enthalpy (tetrahedral, low-density) or entropy (non-specific H-bonding, higher density). ► Interconvert discontinuously and ratio depends on temperature. ► Density fluctuations on 1 nm length scale. ► Increasing size in supercooled region. ► Connection to Widom line and 2nd critical point. - Abstract: We present a picture that combines discussions regarding the thermodynamic anomalies in ambient and supercooled water with recent interpretations of X-ray spectroscopy and scattering data of water in the ambient regime. At ambient temperatures most molecules favor a closer packing than tetrahedral, with strongly distorted hydrogen bonds, which allows the quantized librational modes to be excited and contribute to the entropy, but with enthalpically favored tetrahedrally bonded water patches appearing as fluctuations, i.e. a competition between entropy and enthalpy. Upon cooling water the amount of molecules participating in tetrahedral structures and the size of the tetrahedral patches increase. The two local structures are connected to the liquid–liquid critical point hypothesis in supercooled water corresponding to high density liquid and low density liquid. We will discuss the interpretation of X-ray absorption spectroscopy, X-ray emission

Bond-Valence Constraints on Liquid Water Structure

International Nuclear Information System (INIS)

Bickmore, Barry R.; Rosso, Kevin M.; Brown, I. David; Kerisit, Sebastien N.

2009-01-01

The recent controversy about the structure of liquid water pits a new model involving water molecules in relatively stable rings-and-chains structures against the standard model that posits water molecules in distorted tetrahedral coordination. Molecular dynamics (MD) simulations 'both classical and ab initio' almost uniformly support the standard model, but since none of them can yet reproduce all the anomalous properties of water, they leave room for doubt. We argue that it is possible to evaluate these simulations by testing them against their adherence to the bond-valence model, a well known, and quantitatively accurate, empirical summary of the behavior of atoms in the bonded networks of inorganic solids. Here we use the results of ab initio molecular dynamics simulations of ice, water, and several solvated aqueous species to show that the valence sum rule (the first axiom of the bond-valence model,) is followed in both solid and liquid bond networks. We then test MD simulations of water, employing several popular potential models, against this criterion and the experimental O-O radial distribution function. It appears that most of those tested cannot satisfy both criteria well, except TIP4P and TIP5P. If the valence sum rule really can be applied to simulated liquid structures, then it follows that the bonding behaviors of atoms in liquids are in some ways identical to those in solids. We support this interpretation by showing that the simulations produce O-H-O geometries completely consistent with the range of geometries available in solids, and the distributions of instantaneous valence sums reaching the atoms in both the ice and liquid water simulations are essentially identical. Taken together, this is powerful evidence in favor of the standard distorted tetrahedral model of liquid water structure

Can we describe graphene confined water structures as overlapping of approaching graphene-water interfacial structures?

Energy Technology Data Exchange (ETDEWEB)

Chialvo, Ariel A. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Vlcek, Lukas [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

2016-03-21

We investigate the microscopic mechanisms of the overlap of interfacial structures in confined fluids and attempt to answer the question whether the confined structures can be predicted from the original density profiles of individual solid-fluid interfaces. For that purpose we perform (globally) isobaricisothermal (locally, grand canonical) molecular dynamics simulations to extract not only the axial distribution functions of the water-sites for the uncoupled graphene-water interfaces, but also those corresponding to the confined aqueous environments over the interplate range 8 ≤ h(Å) ≤ 28 typically at ambient conditions. We have tested two (i.e., an arithmetic and a geometric) superposition approximations for the singlet density of confined water between flat graphene plates, as well as for a combination of flat and corrugated graphene plates. The outcome of this study suggests that the answer to the title’s question is a “yes”, provided that the interplate distance h is large enough to avoid fluid geometric packing frustration.

Structure and stability of spiro-cyclic water clusters

Indian Academy of Sciences (India)

Administrator

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

Evidence for water-mediated mechanisms in coral–algal interactions

Science.gov (United States)

Jorissen, Hendrikje; Skinner, Christina; Osinga, Ronald; de Beer, Dirk

2016-01-01

Although many coral reefs have shifted from coral-to-algal dominance, the consequence of such a transition for coral–algal interactions and their underlying mechanisms remain poorly understood. At the microscale, it is unclear how diffusive boundary layers (DBLs) and surface oxygen concentrations at the coral–algal interface vary with algal competitors and competitiveness. Using field observations and microsensor measurements in a flow chamber, we show that coral (massive Porites) interfaces with thick turf algae, macroalgae, and cyanobacteria, which are successful competitors against coral in the field, are characterized by a thick DBL and hypoxia at night. In contrast, coral interfaces with crustose coralline algae, conspecifics, and thin turf algae, which are poorer competitors, have a thin DBL and low hypoxia at night. Furthermore, DBL thickness and hypoxia at the interface with turf decreased with increasing flow speed, but not when thick turf was upstream. Our results support the importance of water-mediated transport mechanisms in coral–algal interactions. Shifts towards algal dominance, particularly dense assemblages, may lead to thicker DBLs, higher hypoxia, and higher concentrations of harmful metabolites and pathogens along coral borders, which in turn may facilitate algal overgrowth of live corals. These effects may be mediated by flow speed and orientation. PMID:27512146

Forest stand structure, productivity, and age mediate climatic effects on aspen decline

Science.gov (United States)

Bell, David M.; Bradford, John B.; Lauenroth, William K.

2014-01-01

Because forest stand structure, age, and productivity can mediate the impacts of climate on quaking aspen (Populus tremuloides) mortality, ignoring stand-scale factors limits inference on the drivers of recent sudden aspen decline. Using the proportion of aspen trees that were dead as an index of recent mortality at 841 forest inventory plots, we examined the relationship of this mortality index to forest structure and climate in the Rocky Mountains and Intermountain Western United States. We found that forest structure explained most of the patterns in mortality indices, but that variation in growing-season vapor pressure deficit and winter precipitation over the last 20 years was important. Mortality index sensitivity to precipitation was highest in forests where aspen exhibited high densities, relative basal areas, quadratic mean diameters, and productivities, whereas sensitivity to vapor pressure deficit was highest in young forest stands. These results indicate that the effects of drought on mortality may be mediated by forest stand development, competition with encroaching conifers, and physiological vulnerabilities of large trees to drought. By examining mortality index responses to both forest structure and climate, we show that forest succession cannot be ignored in studies attempting to understand the causes and consequences of sudden aspen decline.

Effect of sprinkler structure on water distribution uniformity

International Nuclear Information System (INIS)

Xu, M; Li, H; Chen, C; Tu, Q; Liu, J P

2012-01-01

Structures of sprinklers play important roles in the uniformity of water distribution. The advances and achievements to improve the distribution uniformity through the innovation in the sprinkler structures at home and abroad were presented in details. Analyses showed that three types of structure can ameliorate the water distribution efficiently. First, novel nozzle structures were applied, including the application of non-circle nozzle and special spread nozzles. Second, new structures of flow channel were used. Third, assistant device was added so as to improve the uneven water distribution, such as an assistant stream interrupter, pressure or flow rate regulator and so on. Compared to domestic sprinklers, sprinklers produced abroad have novel and special structures with better hydraulic performance. Basic theoretical researches should be strengthened and new materials, new manufacturing processes and new technique should be applied. Then new kinds of sprinkler will be produced and the hydraulic performance of sprinklers will be promoted to a higher level.

Activism and the Online Mediation Opportunity Structure

DEFF Research Database (Denmark)

Uldam, Julie

2013-01-01

The annual United Nations (UN) Framework Convention on Climate Change conferences provides a transnational mediation opportunity structure for activist networks to contest policies that favor market-based models for solving the climate crisis. Online technologies, including commercial social media......, have arguably increased possibilities for being involved in protests on a transnational level. However, this article shows how online modes of action privilege lobbying tactics over civil disobedience tactics, arguing that the former is often incommensurate with an anticapitalist climate approach...... to climate change activism. This impedes possibilities for using online media to protest at the radical end of the climate justice movement spectrum. This article explores this interrelationship between activist demands and (online) modes of action through a focus on the mobilization efforts of London...

Ethical Leadership, Leader-Member Exchange and Feedback Seeking: A Double-Moderated Mediation Model of Emotional Intelligence and Work-Unit Structure

Science.gov (United States)

Qian, Jing; Wang, Bin; Han, Zhuo; Song, Baihe

2017-01-01

This research elucidates the role of ethical leadership in employee feedback seeking by examining how and when ethical leadership may exert a positive influence on feedback seeking. Using matched reports from 64 supervisors and 265 of their immediate employees from a hotel group located in a major city in China, we proposed and tested a moderated mediation model that examines leader-member exchange (LMX) as the mediator and emotional intelligence as well as work-unit structure as double moderators in the relationships between ethical leadership and followers’ feedback-seeking behavior from supervisors and coworkers. Our findings indicated that (1) LMX mediated the positive relationship between ethical leadership and feedback seeking from both ethical leaders and coworkers, and (2) emotional intelligence and work-unit structure served as joint moderators on the mediated positive relationship in such a way that the relationship was strongest when the emotional intelligence was high and work-unit structure was more of an organic structure rather than a mechanistic structure. PMID:28744251

Forest, water and people: The roles and limits of mediation in transforming watershed conflict in Northern Thailand

Directory of Open Access Journals (Sweden)

Ahmad Dhiaulhaq

2017-11-01

Full Text Available This study focuses on watershed management in Northern Thailand, where conflict over forest, land and water-use is a prevailing problem. A characteristic of watershed conflicts is that they are often multifaceted and involve multiple stakeholders with different interests and values, consequently requiring conflict management approaches that are sustainable in their outcomes, including addressing the underlying causes of the conflicts. Drawing from a case study in Mae Tia Mae Tae watershed in Northern Thailand, this study explores how mediation by external third party can contribute to the transformation of conflicts in the watershed and how the broader institutional contexts in which the conflict is embedded shapes the mediation outcomes. The study suggests that co-creation of mutual understanding and recognition of each party’s socio-cultural differences, including land-use practices, are critical in building trust and in how conflict transformation processes moved forward. Moreover, the ability of the mediator in facilitating the establishment of a deliberative institution (i.e. a watershed network committee and agreed rules on forest utilization were also critical in maintaining long-term collaboration in the watershed and potentially preventing other conflicts arising in the future. Some issues, however, may threaten the continuity of the cooperation and sustainability of peace in the watershed, including the lack of structural reform that formally recognizes local people’s rights, insecure land tenure, and the absence of legal recognition for the watershed network committee as a legitimate mechanism for watershed decision making. The paper discusses these findings by comparing it with those from our previous studies in other locations (Cambodia, Indonesia and Western Thailand to strengthen the insights from Northern Thailand. Finally, the research puts forward some recommendations for reforms and to strengthen the use of effective

Water-mediated tautomerization of cytosine to the rare imino form: An ab initio dynamics study

Energy Technology Data Exchange (ETDEWEB)

Fogarasi, Geza [Institute of Chemistry, Eotvos University, H-1518 Budapest, Pf. 32. (Hungary)], E-mail: fg@chem.elte.hu

2008-06-16

Tautomerism in nucleotide bases is one of the possible mechanisms of mutation of DNA. In spite of numerous studies on the structure and energy of cytosine tautomers, little information is available on the process of proton transfer itself. We present here Born-Oppenheimer dynamics calculations, with the potential surface obtained 'on the fly' from ab initio quantum chemistry (QC) and the atoms moving classically. In search for water-mediated tautomerization the monohydrated complex was studied, running about 300 trajectories each of 3000-5000 points of 1 fs steps. One single trajectory has been found to lead to tautomerization. Although the QC method used in the simulations was inevitably modest (B3LYP/3-21G), higher-level test calculations along the same trajectory suggest that the simulation grasped the basic mechanism of proton transfer: a concerted, synchronous process characterized by strong coupling between the motions of the two participating hydrogen atoms.

Laccase mediated transformation of 17β-estradiol in soil

International Nuclear Information System (INIS)

Singh, Rashmi; Cabrera, Miguel L.; Radcliffe, David E.; Zhang, Hao; Huang, Qingguo

2015-01-01

It is known that 17β-estradiol (E2) can be transformed by reactions mediated by some oxidoreductases such as laccase in water. Whether or how such reactions can happen in soil is however unknown although they may significantly impact the environmental fate of E2 that is introduced to soil by land application of animal wastes. We herein studied the reaction of E2 in a model soil mediated by laccase, and found that the reaction behaviors differ significantly from those in water partly because of the dramatic difference in laccase stability. We also examined E2 transformation in soil using 14 C-labeling in combination with soil organic matter extraction and size exclusion chromatography, which indicated that applied 14 C radioactivity was preferably bound to humic acids. The study provides useful information for understanding the environmental fate of E2 and for developing a novel soil remediation strategy via enzyme-enhanced humification reactions. - Highlights: • E2 was effectively transformed in soil through reactions mediated by laccase. • The reaction behaviors in soil differ significantly from those in water. • E2 was preferably bound to the humic acids in soil. • Laccase treatment resulted in changes in the structures of the humic acids. - E2 was effectively transformed in soil by preferably binding to the humic acids through reactions mediated by laccase

Landscape structure mediates the effects of a stressor on field vole populations

DEFF Research Database (Denmark)

Dalkvist, Trine; Sibly, Richard M.; Topping, Christopher John

2013-01-01

Spatio-temporal landscape heterogeneity has rarely been considered in population-level impact assessments. Here we test whether landscape heterogeneity is important by examining the case of a pesticide applied seasonally to orchards which may affect non-target vole populations, using a validated ...... results show that accurate prediction of population impact cannot be achieved without taking account of landscape structure. The specifics of landscape structure and habitat connectivity are likely always important in mediating the effects of stressors....

Water-assisted nitrogen mediated crystallisation of ZnO films

Energy Technology Data Exchange (ETDEWEB)

Muydinov, R. [Technical University Berlin, Institute of Semiconducting- and High-Frequency Technologies, Einsteinufer 25, 10587 Berlin (Germany); Steigert, A. [Helmholtz-Zentrum Berlin, Institute of Heterogeneous Material Systems, Albert-Einstein-Straße 15, 12489 Berlin (Germany); Schönau, S.; Ruske, F. [Helmholtz-Zentrum Berlin, Institute of Silicon Photovoltaics, Kekuléstraße 5, 12489 Berlin (Germany); Kraehnert, R.; Eckhardt, B. [Technical University Berlin, Institute of Technical Chemistry, Straße des 17. Juni 124, 10623 Berlin (Germany); Lauermann, I. [Helmholtz-Zentrum Berlin, Institute of Heterogeneous Material Systems, Albert-Einstein-Straße 15, 12489 Berlin (Germany); Szyszka, B. [Technical University Berlin, Institute of Semiconducting- and High-Frequency Technologies, Einsteinufer 25, 10587 Berlin (Germany)

2015-09-01

Nitrogen mediated crystallisation (NMC) being performed in oxygen atmosphere at T ≥ 600 °C is an effective approach to obtain very well (00l)-textured ZnO films. A use of NMC-seed layers remarkably improves electrical transport properties of subsequently deposited ZnO:Al contacts. In this work, crystallisation of quasi-amorphous, nitrogen doped ZnO seed layers has been performed using water vapours at overpressure and temperatures around 100 °C. This approach allows employment of soda-lime float-glass or temperature sensitive film stacks as a substrate. We propose here possible mechanism of water-assisted NMC and grope for optimised crystallisation conditions on the basis of optical, microscopic, and textural investigation. Low temperature water-assisted crystallisation of 20 nm thick ZnO layers was compared with high temperature annealing methods in terms of composition, microstructure and crystallinity. Electrical properties such as electron Hall mobility (μ{sub e}), concentration of free electrons (N{sub e}) and sheet resistance (R{sub sh}) have been evaluated and compared for functional ZnO:Al films obtained on glass and on differently crystallised NMC-seed layers. It was found that the crystallised with water assistance at low temperature ZnO seed layers provide comparable improvement in crystallinity and electrical properties of subsequently grown functional ZnO:Al films with respect to the ones crystallised at high temperature. Use of optimised water-assisted crystallisation of seed layers has allowed decreasing R{sub sh} of thin (130–270 nm) functional ZnO:Al films twice compared to the glass substrate. Both provide this effect: increase in μ{sub e} and increase of N{sub e}. - Highlights: • Amorphous ZnO:N films can be crystallised in autoclave at temperatures around 100 °C. • Such water-assisted crystallisation provides well-crystalline ZnO seed layers. • Use of these seed layers resulted in stress-free ZnO:Al contacts with twice lower R

Water permeation through the internal water pathway in activated GPCR rhodopsin.

Directory of Open Access Journals (Sweden)

Katsufumi Tomobe

Full Text Available Rhodopsin is a light-driven G-protein-coupled receptor that mediates signal transduction in eyes. Internal water molecules mediate activation of the receptor in a rhodopsin cascade reaction and contribute to conformational stability of the receptor. However, it remains unclear how internal water molecules exchange between the bulk and protein inside, in particular through a putative solvent pore on the cytoplasmic. Using all-atom molecular dynamics simulations, we identified the solvent pore on cytoplasmic side in both the Meta II state and the Opsin. On the other hand, the solvent pore does not exist in the dark-adapted rhodopsin. We revealed two characteristic narrow regions located within the solvent pore in the Meta II state. The narrow regions distinguish bulk and the internal hydration sites, one of which is adjacent to the conserved structural motif "NPxxY". Water molecules in the solvent pore diffuse by pushing or sometimes jumping a preceding water molecule due to the geometry of the solvent pore. These findings revealed a total water flux between the bulk and the protein inside in the Meta II state, and suggested that these pathways provide water molecules to the crucial sites of the activated rhodopsin.

Ebullition, Plant-Mediated Transport, and Subsurface Horizontal Water Flow Dominate Methane Transport in an Arctic Sphagnum Bog

Science.gov (United States)

Wehr, R. A.; McCalley, C. K.; Logan, T. A.; Chanton, J.; Crill, P. M.; Rich, V. I.; Saleska, S. R.

2017-12-01

Emission of the greenhouse gas methane from wetlands is of prime concern in the prediction of climate change - especially emission associated with thawing permafrost, which may drive a positive feedback loop of emission and warming. In addition to the biochemistry of methane production and consumption, wetland methane emission depends critically on the transport mechanisms by which methane moves through and out of the ecosystem. We therefore developed a model of methane biochemistry and transport for a sphagnum bog representing an intermediate permafrost thaw stage in Stordalen Mire, Sweden. In order to simultaneously reproduce measured profiles of both the concentrations and isotopic compositions of both methane and carbon dioxide in the peat pore water (Fig. 1) - as well as the surface methane emission - it was necessary for the model to include ebullition, plant-mediated transport via aerenchyma, and subsurface horizontal water flow. Diffusion of gas through the pore water was relatively unimportant. As a result, 90% of the produced methane escaped the wetland rather than being consumed by methanotrophic organisms in the near-surface pore water. Our model provides a comprehensive picture of methane emission from this bog site by quantifying the vertical profiles of: acetoclastic methanogenesis, hydrogenotrophic methanogenesis, methane oxidation, aerobic respiration, ebullition, plant-mediated transport, subsurface horizontal water flow, and diffusion.

Electron Transfer Mediator Effects in Water Oxidation Catalysis by Solution and Surface-Bound Ruthenium Bpy-Dicarboxylate Complexes

Energy Technology Data Exchange (ETDEWEB)

Sheridan, Matthew V.; Sherman, Benjamin D.; Marquard, Seth L.; Fang, Zhen; Ashford, Dennis L.; Wee, Kyung-Ryang; Gold, Alexander S.; Alibabaei, Leila; Rudd, Jennifer A.; Coggins, Michael K.; Meyer, Thomas J.

2015-11-12

Electrocatalytic water oxidation by the catalyst, ruthenium 2,2'-bipyridine-6,6'-dicarboxylate (bda) bis-isoquinoline (isoq), [Ru(bda)(isoq)₂], 1, was investigated at metal oxide electrodes surface-derivatized with electron transfer (ET) mediators. At indium-doped tin oxide (ITO) in pH 7.2 in H₂PO₄–/HPO₄²– buffers in 0.5 M NaClO₄ with added acetonitrile (MeCN), the catalytic activity of 1 is enhanced by the surface-bound redox mediators [Ru (4,4'-PO₃H₂-bpy)(4,4'-R-bpy)₂]²⁺ (RuPbpyR₂²⁺, R = Br, H, Me, or OMe, bpy = 2,2'-bipyridine). Rate-limiting ET between the Ru³⁺ form of the mediator and the Ru^IV(O) form in the [Ru^V/IV(O)]^+/0 couple of 1 is observed at relatively high concentrations of HPO₄^2– buffer base under conditions where O···O bond formation is facilitated by atom-proton transfer (APT). For the solution [Ru(bpy)₃]^3+/2+ mediator couple and 1 as the catalyst, catalytic currents vary systematically with the concentration of mediator and the HPO₄^2– buffer base concentration. Electron transfer mediation of water oxidation catalysis was also investigated on nanoparticle TiO₂ electrodes co-loaded with catalyst [Ru(bda)(py-4-O(CH₂)₃-PO₃H₂)₂], 2, (py = pyridine) and RuPbpyR₂²⁺ (R = H, Me, or OMe) with an interplay between rate-limiting catalyst oxidation and rate-limiting O···O bond formation by APT. Lastly, the co-loaded assembly RuPbpyR₂²⁺ + 2 has been investigated in a dye-sensitized photoelectrosynthesis cell for water splitting.

Modeling Equity for Alternative Water Rate Structures

Science.gov (United States)

Griffin, R.; Mjelde, J.

2011-12-01

The rising popularity of increasing block rates for urban water runs counter to mainstream economic recommendations, yet decision makers in rate design forums are attracted to the notion of higher prices for larger users. Among economists, it is widely appreciated that uniform rates have stronger efficiency properties than increasing block rates, especially when volumetric prices incorporate intrinsic water value. Yet, except for regions where water market purchases have forced urban authorities to include water value in water rates, economic arguments have weakly penetrated policy. In this presentation, recent evidence will be reviewed regarding long term trends in urban rate structures while observing economic principles pertaining to these choices. The main objective is to investigate the equity of increasing block rates as contrasted to uniform rates for a representative city. Using data from four Texas cities, household water demand is established as a function of marginal price, income, weather, number of residents, and property characteristics. Two alternative rate proposals are designed on the basis of recent experiences for both water and wastewater rates. After specifying a reasonable number (~200) of diverse households populating the city and parameterizing each household's characteristics, every household's consumption selections are simulated for twelve months. This procedure is repeated for both rate systems. Monthly water and wastewater bills are also computed for each household. Most importantly, while balancing the budget of the city utility we compute the effect of switching rate structures on the welfares of households of differing types. Some of the empirical findings are as follows. Under conditions of absent water scarcity, households of opposing characters such as low versus high income do not have strong preferences regarding rate structure selection. This changes as water scarcity rises and as water's opportunity costs are allowed to

Structure design of water discharge surge tank of nuclear power plant

International Nuclear Information System (INIS)

Wang Fang; Hou Shuqiang

2015-01-01

Drainage is an important function of water discharge surge tank in nuclear power plant. There is little wall and beam inside the water discharge surge tank due to the requirement of major work, which is different from the general structure. Taking water discharge surge tank of nuclear power plant for example, concerned problems are expatiated in the structure scheme of water discharge surge tank, and important structural components are analyzed. Structural analysis model is established by ANSYS finite element analysis. A comprehensive and numerical analysis is performed for different combinations of structural model, and the internal force of structure is extracted. Finally, suggestions for design of similar structure are proposed. (authors)

Temporal modelling of ballast water discharge and ship-mediated invasion risk to Australia.

Science.gov (United States)

Cope, Robert C; Prowse, Thomas A A; Ross, Joshua V; Wittmann, Talia A; Cassey, Phillip

2015-04-01

Biological invasions have the potential to cause extensive ecological and economic damage. Maritime trade facilitates biological invasions by transferring species in ballast water, and on ships' hulls. With volumes of maritime trade increasing globally, efforts to prevent these biological invasions are of significant importance. Both the International Maritime Organization and the Australian government have developed policy seeking to reduce the risk of these invasions. In this study, we constructed models for the transfer of ballast water into Australian waters, based on historic ballast survey data. We used these models to hindcast ballast water discharge over all vessels that arrived in Australian waters between 1999 and 2012. We used models for propagule survival to compare the risk of ballast-mediated propagule transport between ecoregions. We found that total annual ballast discharge volume into Australia more than doubled over the study period, with the vast majority of ballast water discharge and propagule pressure associated with bulk carrier traffic. As such, the ecoregions suffering the greatest risk are those associated with the export of mining commodities. As global marine trade continues to increase, effective monitoring and biosecurity policy will remain necessary to combat the risk of future marine invasion events.

Oscillating water column structural model

Energy Technology Data Exchange (ETDEWEB)

Copeland, Guild [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Bull, Diana L [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Jepsen, Richard Alan [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Gordon, Margaret Ellen [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

2014-09-01

An oscillating water column (OWC) wave energy converter is a structure with an opening to the ocean below the free surface, i.e. a structure with a moonpool. Two structural models for a non-axisymmetric terminator design OWC, the Backward Bent Duct Buoy (BBDB) are discussed in this report. The results of this structural model design study are intended to inform experiments and modeling underway in support of the U.S. Department of Energy (DOE) initiated Reference Model Project (RMP). A detailed design developed by Re Vision Consulting used stiffeners and girders to stabilize the structure against the hydrostatic loads experienced by a BBDB device. Additional support plates were added to this structure to account for loads arising from the mooring line attachment points. A simplified structure was designed in a modular fashion. This simplified design allows easy alterations to the buoyancy chambers and uncomplicated analysis of resulting changes in buoyancy.

Water-insoluble Silk Films with Silk I Structure

Energy Technology Data Exchange (ETDEWEB)

Lu, Q.; Hu, X; Wang, X; Kluge, J; Lu, S; Cebe, P; Kaplan, D

2010-01-01

Water-insoluble regenerated silk materials are normally produced by increasing the {beta}-sheet content (silk II). In the present study water-insoluble silk films were prepared by controlling the very slow drying of Bombyx mori silk solutions, resulting in the formation of stable films with a predominant silk I instead of silk II structure. Wide angle X-ray scattering indicated that the silk films stabilized by slow drying were mainly composed of silk I rather than silk II, while water- and methanol-annealed silk films had a higher silk II content. The silk films prepared by slow drying had a globule-like structure at the core surrounded by nano-filaments. The core region was composed of silk I and silk II, surrounded by hydrophilic nano-filaments containing random turns and {alpha}-helix secondary structures. The insoluble silk films prepared by slow drying had unique thermal, mechanical and degradative properties. Differential scanning calorimetry results revealed that silk I crystals had stable thermal properties up to 250 C, without crystallization above the T{sub g}, but degraded at lower temperatures than silk II structure. Compared with water- and methanol-annealed films the films prepared by slow drying had better mechanical ductility and were more rapidly enzymatically degraded, reflecting the differences in secondary structure achieved via differences in post processing of the cast silk films. Importantly, the silk I structure, a key intermediate secondary structure for the formation of mechanically robust natural silk fibers, was successfully generated by the present approach of very slow drying, mimicking the natural process. The results also point to a new mode of generating new types of silk biomaterials with enhanced mechanical properties and increased degradation rates, while maintaining water insolubility, along with a low {beta}-sheet content.

Structures of water molecules in carbon nanotubes under electric fields

International Nuclear Information System (INIS)

Winarto,; Takaiwa, Daisuke; Yamamoto, Eiji; Yasuoka, Kenji

2015-01-01

Carbon nanotubes (CNTs) are promising for water transport through membranes and for use as nano-pumps. The development of CNT-based nanofluidic devices, however, requires a better understanding of the properties of water molecules in CNTs because they can be very different from those in the bulk. Using all-atom molecular dynamics simulations, we investigate the effect of axial electric fields on the structure of water molecules in CNTs having diameters ranging from (7,7) to (10,10). The water dipole moments were aligned parallel to the electric field, which increases the density of water inside the CNTs and forms ordered ice-like structures. The electric field induces the transition from liquid to ice nanotubes in a wide range of CNT diameters. Moreover, we found an increase in the lifetime of hydrogen bonds for water structures in the CNTs. Fast librational motion breaks some hydrogen bonds, but the molecular pairs do not separate and the hydrogen bonds reform. Thus, hydrogen bonds maintain the water structure in the CNTs, and the water molecules move collectively, decreasing the axial diffusion coefficient and permeation rate

STRUCTURAL AND STRATEGIC ASPECTS OF PROFESSIONALLY ORIENTED SPEECH OF A PSYCHOLOGIST MEDIATOR

Directory of Open Access Journals (Sweden)

Iryna Levchyk

2016-12-01

Full Text Available The article presents characteristic speech patterns of psychologist-mediator on the basis of five staged model of his professional speech behavior that involves the following five speech activities: introductory talks with the conflict parties; clarifying of the parties’ positions; finding the optimal solution to the problem; persuasion in the legality of a compromise; execution of the agreement between the parties. Each of these stages of the mediation process in terms of mental and speech activities of a specialist have been analyzed and subsequently the structure of mediator’s communication has been derived. The concept of a "strategy of verbal behavior" considering professional activity of a psychologist-mediator has been described in terms of its correlation with the type of negotiation behaviors of disputants. The basic types of opponents’ behavior in negotiations ‒ namely avoidance, concession, denial, aggression have been specified. The compliance of strategy of speech of mediator’s behavior to his chosen style of mediation has been discovered. The tactics and logic of mediator’s speech behavior according to the stages of mediation conversation have been determined. It has been found out that the mediator’s tactics implies application of specific professional speech skills to conduct a dialogue in accordance with the chosen strategy as well as emotional and verbal reaction of conflict sides in the process of communication.

Modelling soil-water dynamics in the rootzone of structured and water-repellent soils

Science.gov (United States)

Brown, Hamish; Carrick, Sam; Müller, Karin; Thomas, Steve; Sharp, Joanna; Cichota, Rogerio; Holzworth, Dean; Clothier, Brent

2018-04-01

In modelling the hydrology of Earth's critical zone, there are two major challenges. The first is to understand and model the processes of infiltration, runoff, redistribution and root-water uptake in structured soils that exhibit preferential flows through macropore networks. The other challenge is to parametrise and model the impact of ephemeral hydrophobicity of water-repellent soils. Here we have developed a soil-water model, which is based on physical principles, yet possesses simple functionality to enable easier parameterisation, so as to predict soil-water dynamics in structured soils displaying time-varying degrees of hydrophobicity. Our model, WEIRDO (Water Evapotranspiration Infiltration Redistribution Drainage runOff), has been developed in the APSIM Next Generation platform (Agricultural Production Systems sIMulation). The model operates on an hourly time-step. The repository for this open-source code is https://github.com/APSIMInitiative/ApsimX. We have carried out sensitivity tests to show how WEIRDO predicts infiltration, drainage, redistribution, transpiration and soil-water evaporation for three distinctly different soil textures displaying differing hydraulic properties. These three soils were drawn from the UNSODA (Unsaturated SOil hydraulic Database) soils database of the United States Department of Agriculture (USDA). We show how preferential flow process and hydrophobicity determine the spatio-temporal pattern of soil-water dynamics. Finally, we have validated WEIRDO by comparing its predictions against three years of soil-water content measurements made under an irrigated alfalfa (Medicago sativa L.) trial. The results provide validation of the model's ability to simulate soil-water dynamics in structured soils.

Structure of water and the thermodynamics of aqueous solutions

Energy Technology Data Exchange (ETDEWEB)

Nemethy, G.

1970-10-26

This report represents the summary of a series of lectures held at the Istituto Superiore di Sanita, Laboratori di Fisica, from 18 September to 26 October 1970. The topics discussed were: Intermolecular forces, the individual water molecule and the hydrogen bond, the structures of the solid phases of water, experimental information on the strucuture of liquid water, theoretical models of water structure, experimental properties and theoretical models of aqueous solutions of nonpolar solutes, polar solutes, and electrolytes, the conformational stability of biological macromolecules.

Water stale and structure analysis of Konjac irradiation copolymer

International Nuclear Information System (INIS)

Geng Shengrong; Xia Hezhou; Chen Xueling; Ye Lixiu; Hua Yuejin

2011-01-01

To study the absorption performance of Konjac-AA copolymer prepared by using irradiation, the water absorption capacity, sorbent speed and water keeping ability were determined, DSC and TEM analysis were used to investigate the water content and structure characters. The results showed that the largest water absorption speed was 16 g · -1 · min -1 at room temperature, and the largest water absorption was 400 times within 60 minutes. The water absorption was affected by granularity, temperature, ion content and ion type, especially the ion type. The water keeping ability was affected by temperature and time, which was up to 35% of absorbed water when the fully water absorbed copolymer was kept under room temperature for 15 d. The free and bounder water content which could be assimilated by the plants was 99.617%. The water stale copolymer has a three-dimensional spiral structure. (authors)

The effect of the water tariff structures on the water consumption in Mallorcan hotels

Science.gov (United States)

Deyà-Tortella, Bartolomé; Garcia, Celso; Nilsson, William; Tirado, Dolores

2016-08-01

Tourism increases water demand, especially in coastal areas and on islands, and can also cause water shortages during the dry season and the degradation of the water supply. The aim of this study is to evaluate the impact of water price structures on hotel water consumption on the island of Mallorca (Spain). All tourist municipalities on the island use different pricing structures, such as flat or block rates, and different tariffs. This exogenous variation is used to evaluate the effect of prices on water consumption for a sample of 134 hotels. The discontinuity of the water tariff structure and the fixed rate, which depends on the number of hotel beds, generate endogeneity problems. We propose an econometric model, an instrumental variable quantile regression for within artificial blocks transformed data, to solve both problems. The coefficients corresponding to the price variables are not found to be significantly different from zero. The sign of the effect is negative, but the magnitude is negligible: a 1% increase in all prices would reduce consumption by an average of only 0.024%. This result is probably due to the small share of water costs with respect to the total hotel operational costs (around 4%). Our regression model concludes that the introduction of water-saving initiatives constitutes an effective way to reduce consumption.

The crystal structure of the AhRR-ARNT heterodimer reveals the structural basis of the repression of AhR-mediated transcription.

Science.gov (United States)

Sakurai, Shunya; Shimizu, Toshiyuki; Ohto, Umeharu

2017-10-27

2,3,7,8-Tetrachlorodibenzo- p -dioxin and related compounds are extraordinarily potent environmental toxic pollutants. Most of the 2,3,7,8-tetrachlorodibenzo- p -dioxin toxicities are mediated by aryl hydrocarbon receptor (AhR), a ligand-dependent transcription factor belonging to the basic helix-loop-helix (bHLH) Per-ARNT-Sim (PAS) family. Upon ligand binding, AhR forms a heterodimer with AhR nuclear translocator (ARNT) and induces the expression of genes involved in various biological responses. One of the genes induced by AhR encodes AhR repressor (AhRR), which also forms a heterodimer with ARNT and represses the activation of AhR-dependent transcription. The control of AhR activation is critical for managing AhR-mediated diseases, but the mechanisms by which AhRR represses AhR activation remain poorly understood, because of the lack of structural information. Here, we determined the structure of the AhRR-ARNT heterodimer by X-ray crystallography, which revealed an asymmetric intertwined domain organization presenting structural features that are both conserved and distinct among bHLH-PAS family members. The structures of AhRR-ARNT and AhR-ARNT were similar in the bHLH-PAS-A region, whereas the PAS-B of ARNT in the AhRR-ARNT complex exhibited a different domain arrangement in this family reported so far. The structure clearly disclosed that AhRR competitively represses AhR binding to ARNT and target DNA and further suggested the existence of an AhRR-ARNT-specific repression mechanism. This study provides a structural basis for understanding the mechanism by which AhRR represses AhR-mediated gene transcription. © 2017 by The American Society for Biochemistry and Molecular Biology, Inc.

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.

Optimization of cationic lipid mediated gene transfer: structure-function, physico-chemical, and cellular studies.

Science.gov (United States)

Carrière, Marie; Tranchant, Isabelle; Niore, Pierre-Antoine; Byk, Gerardo; Mignet, Nathalie; Escriou, Virginie; Scherman, Daniel; Herscovici, Jean

2002-01-01

The rationale design aimed at the enhancement of cationic lipid mediated gene transfer is discussed. These improvements are based on the straight evaluation of the structure-activity relationship and on the introduction of new structures. Much attention have been given to the supramolecular structures of the lipid/DNA complexes, to the effect of serum on gene transfer and to the intracellular trafficking of the lipoplexes. Finally new avenue using reducible cationic lipids has been discussed.

Structure and optical properties of water covered Cu(110) surfaces

International Nuclear Information System (INIS)

Baghbanpourasl, A.

2014-01-01

In this thesis structural and optical properties of the water covered Cu(110) surface is studied using density functional theory within independent particle approximation. Several stable adsorption structures are studied such as water clusters (monomer, dimer, trimer, tetramer and pentamer), different hexagonal monolayers, partially dissociated water monolayers and three different types of chains among them a chain that consists of pentagon rings. For a copper surface in contact with water vapor, the energetically stable H 2 O/OH adsorbed structures are compared thermodynamically using adsorption free energy (change of free energy due to adsorption). Several phase diagrams with respect to temperature and pressure are calculated. It is found that among the large number of energetically stable structures (i.e. structures with positive adsorption energy ) only limited number of them are thermodynamically stable. These thermodynamically stable structures are the class of almost energetically degenerate hexagonal overlayers, one type of partially dissociated water structure that contains Bjerrum defect in the hydrogen bond network and pentagon chain. Since hydrogen atoms are light weight their vibrational effects can be considerable. Zero point vibration decreases the adsorption energy up to 0.1 eV and free energy of adsorbed molecules arising from vibrational degree of freedom can go up to -0.2 eV per adsorbed molecule at 500 Kelvin. However zero point energy and vibrational free energy of adsorbed molecules do not alter relative stability of the adsorbed structures. To account for the long range van der Waals interactions, a semi-empirical scheme is applied. Reflectance Anisotropy Spectroscopy (RAS) is a fast and non destructive optical method that can be used to prob the surface in different conditions such as vacuum and electro-chemical environment. Elasto-optic coeficients of bulk are calculated from first principles and the change of the RA spectrum of the bare Cu

Enhanced solar evaporation of water from porous media, through capillary mediated forces and surface treatment

International Nuclear Information System (INIS)

Canbazoglu, F. M.; Fan, B.; Kargar, A.; Vemuri, K.; Bandaru, P. R.

2016-01-01

The relative influence of the capillary, Marangoni, and hydrophobic forces in mediating the evaporation of water from carbon foam based porous media, in response to incident solar radiation, are investigated. It is indicated that inducing hydrophilic interactions on the surface, through nitric acid treatment of the foams, has a similar effect to reduced pore diameter and the ensuing capillary forces. The efficiency of water evaporation may be parameterized through the Capillary number (Ca), with a lower Ca being preferred. The proposed study is of much relevance to efficient solar energy utilization.

Structural evaluation report of piping and support structure for design-changed hot-water layer system

International Nuclear Information System (INIS)

Ryu, Jeong Soo

1998-05-01

After hot-water layer system had been installed, the verification tests to reduce the radiation level at the top of reactor pool were performed many times. The major goal of this report is to assess the structural integrity on the piping and the support structures of design-changed hot-water layer system. The piping stress analysis was performed by using ADLPIPE program for the pump suction line and the pump discharge line subjected to dead weight, pressure, thermal expansion and seismic loadings. The stress analysis of the support structure was carried out using the reaction forces obtained from the piping stress analysis. The results of structural evaluation for the pipings and the support structures showed that the structural acceptance criteria were satisfied, in compliance with ASME, subsection ND for the piping and subsection NF for the support structures. Therefore based on the results of the analysis and the design, the structural integrity on the piping and the support structures of design-changed hot-water system was proved. (author). 9 refs., 9 tabs., 14 figs

Hydrogen/deuterium substitution methods: understanding water structure in solution

International Nuclear Information System (INIS)

Soper, A.K.

1993-01-01

The hydrogen/deuterium substitution method has been used for different applications, such as the short range order between water molecules in a number of different environments (aqueous solutions of organic molecules), or to study the partial structure factors of water at high pressure and temperature. The absolute accuracy that can be obtained remains uncertain, but important qualitative information can be obtained on the local organization of water in aqueous solution. Some recent results with pure water, methanol and dimethyl sulphoxide (DMSO) solutions are presented. It is shown that the short range water structure is not greatly affected by most solutes except at high concentrations and when the solute species has its own distinctive interaction with water (such as a dissolved small ion). 3 figs., 14 refs

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

Directory of Open Access Journals (Sweden)

Lewis C. Smeeton

2017-03-01

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

Protein-mediated surface structuring in biomembranes

Directory of Open Access Journals (Sweden)

Maggio B.

2005-01-01

Full Text Available The lipids and proteins of biomembranes exhibit highly dissimilar conformations, geometrical shapes, amphipathicity, and thermodynamic properties which constrain their two-dimensional molecular packing, electrostatics, and interaction preferences. This causes inevitable development of large local tensions that frequently relax into phase or compositional immiscibility along lateral and transverse planes of the membrane. On the other hand, these effects constitute the very codes that mediate molecular and structural changes determining and controlling the possibilities for enzymatic activity, apposition and recombination in biomembranes. The presence of proteins constitutes a major perturbing factor for the membrane sculpturing both in terms of its surface topography and dynamics. We will focus on some results from our group within this context and summarize some recent evidence for the active involvement of extrinsic (myelin basic protein, integral (Folch-Lees proteolipid protein and amphitropic (c-Fos and c-Jun proteins, as well as a membrane-active amphitropic phosphohydrolytic enzyme (neutral sphingomyelinase, in the process of lateral segregation and dynamics of phase domains, sculpturing of the surface topography, and the bi-directional modulation of the membrane biochemical reactivity.

A One-Dimensional Hydrodynamic and Water Quality Model for a Water Transfer Project with Multihydraulic Structures

OpenAIRE

Yujun Yi; Caihong Tang; Zhifeng Yang; Shanghong Zhang; Cheng Zhang

2017-01-01

The long Middle Route of the South to North Water Transfer Project is composed of complex hydraulic structures (aqueduct, tunnel, control gate, diversion, culvert, and diverted siphon), which generate complex flow patterns. It is vital to simulate the flow patterns through hydraulic structures, but it is a challenging work to protect water quality and maintain continuous water transfer. A one-dimensional hydrodynamic and water quality model was built to understand the flow and pollutant movem...

Insight to structural subsite recognition in plant thiol protease-inhibitor complexes : Understanding the basis of differential inhibition and the role of water

Directory of Open Access Journals (Sweden)

Mukhopadhayay Bishnu P

2001-09-01

Full Text Available Abstract Background This work represents an extensive MD simulation / water-dynamics studies on a series of complexes of inhibitors (leupeptin, E-64, E-64-C, ZPACK and plant cysteine proteases (actinidin, caricain, chymopapain, calotropin DI of papain family to understand the various interactions, water binding mode, factors influencing it and the structural basis of differential inhibition. Results The tertiary structure of the enzyme-inhibitor complexes were built by visual interactive modeling and energy minimization followed by dynamic simulation of 120 ps in water environment. DASA study with and without the inhibitor revealed the potential subsite residues involved in inhibition. Though the interaction involving main chain atoms are similar, critical inspection of the complexes reveal significant differences in the side chain interactions in S2-P2 and S3-P3 pairs due to sequence differences in the equivalent positions of respective subsites leading to differential inhibition. Conclusion The key finding of the study is a conserved site of a water molecule near oxyanion hole of the enzyme active site, which is found in all the modeled complexes and in most crystal structures of papain family either native or complexed. Conserved water molecules at the ligand binding sites of these homologous proteins suggest the structural importance of the water, which changes the conventional definition of chemical geometry of inhibitor binding domain, its shape and complimentarity. The water mediated recognition of inhibitor to enzyme subsites (Pn...H2O....Sn of leupeptin acetyl oxygen to caricain, chymopapain and calotropinDI is an additional information and offer valuable insight to potent inhibitor design.

Regulatory Focus as a Mediator of the Influence of Initiating Structure and Servant Leadership on Employee Behavior

Science.gov (United States)

Neubert, Mitchell J.; Kacmar, K. Michele; Carlson, Dawn S.; Chonko, Lawrence B.; Roberts, James A.

2008-01-01

In this research, the authors test a model in which the regulatory focus of employees at work mediates the influence of leadership on employee behavior. In a nationally representative sample of 250 workers who responded over 2 time periods, prevention focus mediated the relationship of initiating structure to in-role performance and deviant…

Kinetics of water-mediated proton transfer in our atmosphere

International Nuclear Information System (INIS)

Loerting, T.

2000-07-01

Variational transition state theory and multidimensional tunneling methods on hybrid density functional theory generated hypersurfaces have been used to investigate the temperature dependence of the reaction rate constants of water-mediated proton transfer reactions relevant to the chemistry of our atmosphere, namely the hydration of sulfur dioxide and sulfur trioxide and the decomposition of chlorine nitrate. Highly accurate reaction barriers were calculated using ab initio methods taking into account most of the electron correlation, namely CCSD(T)/aug-cc-pVDZ//MP2/aug-cc-pVDZ and G2(MP2). On comparing the determined rate constants with laboratory and atmospheric data, the following points could be established: All of the investigated reactions are highly sensitive to changes in humidity, as water acts as efficient catalyst, i.e., the barrier to the reaction is reduced drastically. Present-day atmospheric chemistry can only be explained when a limited number of water molecules is available for the formation of molecular clusters. Both in the troposphere and in the stratosphere SO 3 is hydrated rather than SO 2 . SO 2 emissions have to be oxidized, therefore, before being subject to hydration. A mechanism involving two or three water molecules is relevant for the production of sulfate aerosols, which play a decisive role in the context of global climate change and acid rain. A third water molecule has the function of assisting double-proton transfer rather than acting as active participant in triple-proton transfer in the case of the hydration of sulfur oxides. The observed ozone depletion above Arctica and Antarctica can be explained either by decomposition of chlorine nitrate in the presence of three water molecules (triple proton transfer) or by decomposition of chlorine nitrate in the presence of one molecule of HCl and one molecule of water (double proton transfer). The preassociation reaction required for homogeneous gas-phase conversion of chlorine

Structural transition in alcohol–water binary mixtures: A ...

Indian Academy of Sciences (India)

WINTEC

Abstract. The strengthening of the hydrogen bonding (H-bond) network as well as transition from the tetrahedral-like water network to the zigzag chain structure of alcohol upon increasing the alcohol con- centration in ethanol–water and tertiary butanol (TBA) – water mixtures have been studied by using both steady state ...

Mediatization

DEFF Research Database (Denmark)

Hjarvard, Stig

2017-01-01

Mediatization research shares media effects studies' ambition of answering the difficult questions with regard to whether and how media matter and influence contemporary culture and society. The two approaches nevertheless differ fundamentally in that mediatization research seeks answers...... to these general questions by distinguishing between two concepts: mediation and mediatization. The media effects tradition generally considers the effects of the media to be a result of individuals being exposed to media content, i.e. effects are seen as an outcome of mediated communication. Mediatization...... research is concerned with long-term structural changes involving media, culture, and society, i.e. the influences of the media are understood in relation to how media are implicated in social and cultural changes and how these processes come to create new conditions for human communication and interaction...

Dielectric study on hierarchical water structures restricted in cement and wood materials

International Nuclear Information System (INIS)

Abe, Fumiya; Nishi, Akihiro; Saito, Hironobu; Asano, Megumi; Watanabe, Seiei; Kita, Rio; Shinyashiki, Naoki; Yagihara, Shin; Fukuzaki, Minoru; Sudo, Seiichi; Suzuki, Youki

2017-01-01

Dielectric relaxation processes for mortar observed by broadband dielectric spectroscopy were analyzed in the drying and hydration processes for an aging sample in the frequency region from 1 MHz up to 2 MHz. At least two processes for structured water in the kHz frequency region and another mHz relaxation process affected by ionic behaviors were observed. Comparison of the relaxation parameters obtained for the drying and hydration processes suggests an existence of hierarchical water structures in the exchange of water molecules, which are originally exchanged from free water observed at around 20 GHz. The water molecules reflected in the lower frequency process of the two kHz relaxation processes are more restricted and take more homogeneous structures than the higher kHz relaxation process. These structured water usually hidden in large ionic behaviors for wood samples was observed by electrodes covered by a thin Teflon film, and hierarchical water structures were also suggested for wood samples. Dielectric spectroscopy technique is an effective tool to analyze the new concept of hierarchical water structures in complex materials. (paper)

Investigation of structural responses of breakwaters for green water based on fluid-structure interaction analysis

Directory of Open Access Journals (Sweden)

Chi-Seung Lee

2012-06-01

Full Text Available In the present study, the structural response of breakwaters installed on container carriers against green water impact loads was numerically investigated on the basis of the fluid-structure interaction analysis. A series of numerical studies is carried out to induce breakwater collapse under such conditions, whereby a widely accepted fluid-structure interaction analysis technique is adopted to realistically consider the phenomenon of green water impact loads. In addition, the structural behaviour of these breakwaters under green water impact loads is investigated simultaneously throughout the transient analysis. A verification study of the numerical results is performed using data from actual collapse incidents of breakwaters on container carriers. On the basis of the results of a series of numerical analyses, the pressure distribution of green water was accurately predicted with respect to wave mass and velocity. It is expected that the proposed analytical methodology and predicted pressure distribution could be used as a practical guideline for the design of breakwaters on container carriers.

The constructional design of cooling water discharge structures on German rivers

International Nuclear Information System (INIS)

Geldner, P.; Zimmermann, C.

1975-11-01

The present compilation of structures for discharging cooling water from power stations into rivers is an attempt to make evident developments in the constructional design of such structures and to give reasons for special structure shapes. A complete collection of all structures built in Germany, however, is difficult to realize because of the large number of power stations. For conventionally heated power stations therefore only a selection was made, while nuclear power stations in operation or under construction could almost completely be taken into account. For want of sufficient quantities of water for river water cooling, projected power stations are now almost exclusively designed for closed-circuit cooling so that the required discharge structures for elutrition water from the cooling towers as well as for the emergency and secondary cooling circuits have to be designed only for small amounts of water. (orig./HP) [de

Structure-based analysis of CysZ-mediated cellular uptake of sulfate

Science.gov (United States)

Assur Sanghai, Zahra; Liu, Qun; Clarke, Oliver B; Belcher-Dufrisne, Meagan; Wiriyasermkul, Pattama; Giese, M Hunter; Leal-Pinto, Edgar; Kloss, Brian; Tabuso, Shantelle; Love, James; Punta, Marco; Banerjee, Surajit; Rajashankar, Kanagalaghatta R; Rost, Burkhard; Logothetis, Diomedes; Quick, Matthias; Hendrickson, Wayne A

2018-01-01

Sulfur, most abundantly found in the environment as sulfate (SO42-), is an essential element in metabolites required by all living cells, including amino acids, co-factors and vitamins. However, current understanding of the cellular delivery of SO42- at the molecular level is limited. CysZ has been described as a SO42- permease, but its sequence family is without known structural precedent. Based on crystallographic structure information, SO42- binding and flux experiments, we provide insight into the molecular mechanism of CysZ-mediated translocation of SO42- across membranes. CysZ structures from three different bacterial species display a hitherto unknown fold and have subunits organized with inverted transmembrane topology. CysZ from Pseudomonas denitrificans assembles as a trimer of antiparallel dimers and the CysZ structures from two other species recapitulate dimers from this assembly. Mutational studies highlight the functional relevance of conserved CysZ residues. PMID:29792261

Structural Insights into Ail-Mediated Adhesion in Yersinia pestis

Energy Technology Data Exchange (ETDEWEB)

Yamashita, Satoshi; Lukacik, Petra; Barnard, Travis J.; Noinaj, Nicholas; Felek, Suleyman; Tsang, Tiffany M.; Krukonis, Eric S.; Hinnebusch, B. Joseph; Buchanan, Susan K. (Michigan); (NIH); (Michigan-Med)

2012-01-30

Ail is an outer membrane protein from Yersinia pestis that is highly expressed in a rodent model of bubonic plague, making it a good candidate for vaccine development. Ail is important for attaching to host cells and evading host immune responses, facilitating rapid progression of a plague infection. Binding to host cells is important for injection of cytotoxic Yersinia outer proteins. To learn more about how Ail mediates adhesion, we solved two high-resolution crystal structures of Ail, with no ligand bound and in complex with a heparin analog called sucrose octasulfate. We identified multiple adhesion targets, including laminin and heparin, and showed that a 40 kDa domain of laminin called LG4-5 specifically binds to Ail. We also evaluated the contribution of laminin to delivery of Yops to HEp-2 cells. This work constitutes a structural description of how a bacterial outer membrane protein uses a multivalent approach to bind host cells.

Mediation in dyadic data at the level of the dyads: a Structural Equation Modeling approach.

Science.gov (United States)

Ledermann, Thomas; Macho, Siegfried

2009-10-01

An extended version of the Common Fate Model (CFM) is presented to estimate and test mediation in dyadic data. The model can be used for distinguishable dyad members (e.g., heterosexual couples) or indistinguishable dyad members (e.g., homosexual couples) if (a) the variables measure characteristics of the dyadic relationship or shared external influences that affect both partners; if (b) the causal associations between the variables should be analyzed at the dyadic level; and if (c) the measured variables are reliable indicators of the latent variables. To assess mediation using Structural Equation Modeling, a general three-step procedure is suggested. The first is a selection of a good fitting model, the second a test of the direct effects, and the third a test of the mediating effect by means of bootstrapping. The application of the model along with the procedure for assessing mediation is illustrated using data from 184 couples on marital problems, communication, and marital quality. Differences with the Actor-Partner Interdependence Model and the analysis of longitudinal mediation by using the CFM are discussed.

Brain structure mediates the association between height and cognitive ability.

Science.gov (United States)

Vuoksimaa, Eero; Panizzon, Matthew S; Franz, Carol E; Fennema-Notestine, Christine; Hagler, Donald J; Lyons, Michael J; Dale, Anders M; Kremen, William S

2018-05-11

Height and general cognitive ability are positively associated, but the underlying mechanisms of this relationship are not well understood. Both height and general cognitive ability are positively associated with brain size. Still, the neural substrate of the height-cognitive ability association is unclear. We used a sample of 515 middle-aged male twins with structural magnetic resonance imaging data to investigate whether the association between height and cognitive ability is mediated by cortical size. In addition to cortical volume, we used genetically, ontogenetically and phylogenetically distinct cortical metrics of total cortical surface area and mean cortical thickness. Height was positively associated with general cognitive ability and total cortical volume and cortical surface area, but not with mean cortical thickness. Mediation models indicated that the well-replicated height-general cognitive ability association is accounted for by individual differences in total cortical volume and cortical surface area (highly heritable metrics related to global brain size), and that the genetic association between cortical surface area and general cognitive ability underlies the phenotypic height-general cognitive ability relationship.

Polymer Structure and Water States in Salt-Containing Polyampholyte Hydrogels

Science.gov (United States)

Li, Xinda; Elliott, Janet A. W.; Lee, Byeongdu; Chung, Hyun-Joong

The phase behavior of water in hydrogels has broad impact on various applications, such as lubrication, adhesion, and electrical conductivity, as well as the hydrogel's low temperature properties. The status of the water molecules is correlated to the structure of the polymer chains in the hydrogel. In this study, the structure and water status of a model charge-balanced polyampholyte poly(4-vinylbenzenesulfonate-co-[3-(methacryloylamino) propyl] trimethylammonium chloride), were investigated by using differential scanning calorimetry (DSC) and small-angle x-ray scattering (SAXS). A globular network structure suggested by SAXS results dictated the depression of the freezing point of water in the hydrogel, as supported by the DSC results. The polyampholyte chains undergo an irreversible collapse during dialysis in deionized water. Such collapsed hydrogels are not able to prevent freezing of water molecules. The results of both synthesis condition and post-synthesis treatments for polyampholyte hydrogels provide us insights to design optimal polyampholyte hydrogels for low temperature applications.

The influence of Critical Zone structure on runoff paths, seasonal water storage, and ecosystem composition

Science.gov (United States)

Hahm, W. J.; Dietrich, W. E.; Rempe, D.; Dralle, D.; Dawson, T. E.; Lovill, S.; Bryk, A.

2017-12-01

Understanding how subsurface water storage mediates water availability to ecosystems is crucial for elucidating linkages between water, energy, and carbon cycles from local to global scales. Earth's Critical Zone (the CZ, which extends from the top of the vegetation canopy downward to fresh bedrock) includes fractured and weathered rock layers that store and release water, thereby contributing to ecosystem water supplies, and yet are not typically represented in land-atmosphere models. To investigate CZ structural controls on water storage dynamics, we intensively studied field sites in a Mediterranean climate where winter rains arrive months before peak solar energy availability, resulting in strong summertime ecosystem reliance on stored subsurface water. Intra-hillslope and catchment-wide observations of CZ water storage capacity across a lithologic boundary in the Franciscan Formation of the Northern California Coast Ranges reveal large differences in the thickness of the CZ and water storage capacity that result in a stark contrast in plant community composition and stream behavior. Where the CZ is thick, rock moisture storage supports forest transpiration and slow groundwater release sustains baseflow and salmon populations. Where the CZ is thin, limited water storage is used by an oak savanna ecosystem, and streams run dry in summer due to negligible hillslope drainage. At both sites, wet season precipitation replenishes the dynamic storage deficit generated during the summer dry season, with excess winter rains exiting the watersheds via storm runoff as perched groundwater fracture flow at the thick-CZ site and saturation overland flow at the thin-CZ site. Annual replenishment of subsurface water storage even in severe drought years may lead to ecosystem resilience to climatic perturbations: during the 2011-2015 drought there was not widespread forest die-off in the study area.

The Structure of Sea Water and Gelatinous Water in the Deep Ocean

Science.gov (United States)

Peltzer, E. T.; Walz, P. M.; Wojciechowicz, M.; Brewer, P. G.

2016-12-01

Gelatinous life forms are common in the deep sea and are able to maintain a careful combination of body integrity and easy fluidity of motion over a wide range of T and P. They accomplish this in part by modifying the molecular structure of water. Both the transparent body of the organism (the mesoglea) and the structure of the immediate surrounding sea water were investigated by in situ laser Raman spectroscopy at depths from 300m to 2,800m. The structure of water is reasonably well known; the basic unit is a hydrogen bonded pentamer with defined stretching and bending modes. The spectrum of the bending band is separable into two components while the stretching band spectrum is composed of five components representing both intra- and inter-molecular vibrations. The effect of temperature on the various vibrational modes is complex. While the effect of pressure on the bending modes is small, but the effect of temperature and pressure on the stretching modes is significant and can be modeled as a van `t Hoff function. Our in situ experiments were conducted using MBARI's ROV Ventana and ROV Doc Ricketts. We collected cnidarians and ctenophores into a 6 L glass detritus sampler fitted with a metal grid plate. Once the animal was captured, we introduced argon gas through the lid of the sampler displacing the contained sea water and leaving a motionless sea water free specimen for spectroscopy. The laser beam was focused through the glass wall of the container and the focal point adjusted to be inside the gelatinous body. Our results very clearly show that:i) The gelatinous mass effectively excludes salts with zero sulfate ion being detected.ii) The water bending modes are absent from the gelatinous spectra.iii) The water stretching modes are highly modified from the typical 5 band liquid pentamer structure with only 3 vibrational modes observable. These results stand in marked contrast to the familiar household gelatin which is typically derived from bovine sources

Structures of water molecular nanotube induced by axial tensile strains

Energy Technology Data Exchange (ETDEWEB)

Li, H. [Key Laboratory of Liquid Structures and Heredity of Materials, Ministry of Education, School of Materials Science and Engineering, Shandong University (China)], E-mail: lihuilmy@hotmail.com; Zhang, X.Q. [Physics Department, Ocean University of China, Qingdao (China); Liew, K.M. [Department of Building and Constructions, City University of Hong Kong, Kowloon (Hong Kong); Liu, X.F. [Key Laboratory of Liquid Structures and Heredity of Materials, Ministry of Education, School of Materials Science and Engineering, Shandong University (China)

2008-10-06

Five well-ordered nano-ice structures embedded in carbon nanotubes are obtained in this study. These five nano-ice phases all exhibit single walled tubular morphologies, including the pentagon, hexagon ice nanotubes whose structures are quite different from bulk ice. Our simulation results indicate that water molecules tend to rearrange into surface ring structures to reduce the number of free OH groups. The structural behavior of these ice nanotubes inside CNTs subject to axial stress is also investigated. The ice nanotubes tend to be drawn to ice nanorings or ice nanospring during the mechanical stretching. The distribution function exhibits typical order-to-disorder transition of the water network confined in carbon nanotube during the stretching. By analysis, we suggest that it is unlikely that additional water molecules will enter the tubes because of the increased volume available if the tubes are stretched at contact with a water reservoir.

Habitat structure mediates biodiversity effects on ecosystem properties.

Science.gov (United States)

Godbold, J A; Bulling, M T; Solan, M

2011-08-22

Much of what we know about the role of biodiversity in mediating ecosystem processes and function stems from manipulative experiments, which have largely been performed in isolated, homogeneous environments that do not incorporate habitat structure or allow natural community dynamics to develop. Here, we use a range of habitat configurations in a model marine benthic system to investigate the effects of species composition, resource heterogeneity and patch connectivity on ecosystem properties at both the patch (bioturbation intensity) and multi-patch (nutrient concentration) scale. We show that allowing fauna to move and preferentially select patches alters local species composition and density distributions, which has negative effects on ecosystem processes (bioturbation intensity) at the patch scale, but overall positive effects on ecosystem functioning (nutrient concentration) at the multi-patch scale. Our findings provide important evidence that community dynamics alter in response to localized resource heterogeneity and that these small-scale variations in habitat structure influence species contributions to ecosystem properties at larger scales. We conclude that habitat complexity forms an important buffer against disturbance and that contemporary estimates of the level of biodiversity required for maintaining future multi-functional systems may need to be revised.

Interplay of Phonon and Exciton-Mediated Superconductivity in Hybrid Semiconductor-Superconductor Structures

Science.gov (United States)

Skopelitis, Petros; Cherotchenko, Evgenia D.; Kavokin, Alexey V.; Posazhennikova, Anna

2018-03-01

We predict a strong enhancement of the critical temperature in a conventional Bardeen-Cooper-Schrieffer (BCS) superconductor in the presence of a bosonic condensate of exciton polaritons. The effect depends strongly on the ratio of the cutoff frequencies for phonon and exciton-polariton mediated BCS superconductivity, respectively. We also discuss a possible design of hybrid semiconductor-superconductor structures suitable for the experimental observation of such an effect.

Skin lipid structure controls water permeability in snake molts.

Science.gov (United States)

Torri, Cristian; Mangoni, Alfonso; Teta, Roberta; Fattorusso, Ernesto; Alibardi, Lorenzo; Fermani, Simona; Bonacini, Irene; Gazzano, Massimo; Burghammer, Manfred; Fabbri, Daniele; Falini, Giuseppe

2014-01-01

The role of lipids in controlling water exchange is fundamentally a matter of molecular organization. In the present study we have observed that in snake molt the water permeability drastically varies among species living in different climates and habitats. The analysis of molts from four snake species: tiger snake, Notechis scutatus, gabon viper, Bitis gabonica, rattle snake, Crotalus atrox, and grass snake, Natrix natrix, revealed correlations between the molecular composition and the structural organization of the lipid-rich mesos layer with control in water exchange as a function of temperature. It was discovered, merging data from micro-diffraction and micro-spectroscopy with those from thermal, NMR and chromatographic analyses, that this control is generated from a sophisticated structural organization that changes size and phase distribution of crystalline domains of specific lipid molecules as a function of temperature. Thus, the results of this research on four snake species suggest that in snake skins different structured lipid layers have evolved and adapted to different climates. Moreover, these lipid structures can protect, "safety", the snakes from water lost even at temperatures higher than those of their usual habitat. Copyright © 2013 Elsevier Inc. All rights reserved.

Enhanced water desalination performance through hierarchically-structured ceramic membranes

NARCIS (Netherlands)

Liu, Tong; Lei, Libin; Gu, Jianqiang; Wang, Yao; Winnubst, Louis; Chen, Chusheng; Ye, Chunsong; Chen, Fanglin

2017-01-01

Developments of membrane water desalination are impeded by low water vapor flux across the membrane. We present an innovative membrane design to significantly enhance the water vapor flux. A bilayer zirconia-based membrane with a thick hierarchically-structured support and a thin functional layer is

The Schizosaccharomyces pombe Mediator

DEFF Research Database (Denmark)

Venturi, Michela

, Schizosaccharomyces pombe and mammalian Mediator. In our study, we have taken the S. pombe Mediator into consideration and characterized genetically and biochemically two subunits already know in S. cerevisiae, Med9 and Med11, but still not identified in the S. pombe Mediator. Genetic analysis has shown that med9......In the past several years great attention has been dedicated to the characterization of the Mediator complex in a different range of model organisms. Mediator is a conserved co-activator complex involved in transcriptional regulation and it conveys signals from regulatory transcription factors...... to the basal transcription machinery. Mediator was initially isolated from Saccharomyces cerevisiae based on its ability to render a RNA polymerase II in vitro transcription system responsive to activators. Additionally, structural studies have revealed striking structural similarities between S. cerevisiae...

Influence of ground water on soil-structure interaction

International Nuclear Information System (INIS)

Costantino, C.J.; Graves, H.L.

1987-01-01

The basic problem consists of a liner flexible structure situated at or near the surface of a soil half-space. In keeping with typical small strain seismic analyses, the soil skeleton is represented as a linear medium in which all potential nonlinearities are at most lumped together into an equivalent hysteretic damping modulus. In addition, the ground water level is located at some depth relatively close to the structure, and in a position to impact on the seismic response of the facility. In order to estimate the response of this oil-water system, the two-phased medium formulation of Biot was used to treat the response of the solids and water as two separate linear media, coupled together through soil permeability and volume effects. (orig./HP)

Structural and mechanical properties of glassy water in nanoscale confinement.

Science.gov (United States)

Lombardo, Thomas G; Giovambattista, Nicolás; Debenedetti, Pablo G

2009-01-01

We investigate the structure and mechanical properties of glassy water confined between silica-based surfaces with continuously tunable hydrophobicity and hydrophilicity by computing and analyzing minimum energy, mechanically stable configurations (inherent structures). The structured silica substrate imposes long-range order on the first layer of water molecules under hydrophobic confinement at high density (p > or = 1.0 g cm(-3)). This proximal layer is also structured in hydrophilic confinement at very low density (p approximately 0.4 g cm(-3)). The ordering of water next to the hydrophobic surface greatly enhances the mechanical strength of thin films (0.8 nm). This leads to a substantial stress anisotropy; the transverse strength of the film exceeds the normal strength by 500 MPa. The large transverse strength results in a minimum in the equation of state of the energy landscape that does not correspond to a mechanical instability, but represents disruption of the ordered layer of water next to the wall. In addition, we find that the mode of mechanical failure is dependent on the type of confinement. Under large lateral strain, water confined by hydrophilic surfaces preferentially forms voids in the middle of the film and fails cohesively. In contrast, water under hydrophobic confinement tends to form voids near the walls and fails by loss of adhesion.

Structural basis of omalizumab therapy and omalizumab-mediated IgE exchange

Science.gov (United States)

Pennington, Luke F.; Tarchevskaya, Svetlana; Brigger, Daniel; Sathiyamoorthy, Karthik; Graham, Michelle T.; Nadeau, Kari Christine; Eggel, Alexander; Jardetzky, Theodore S.

2016-01-01

Omalizumab is a widely used therapeutic anti-IgE antibody. Here we report the crystal structure of the omalizumab–Fab in complex with an IgE-Fc fragment. This structure reveals the mechanism of omalizumab-mediated inhibition of IgE interactions with both high- and low-affinity IgE receptors, and explains why omalizumab selectively binds free IgE. The structure of the complex also provides mechanistic insight into a class of disruptive IgE inhibitors that accelerate the dissociation of the high-affinity IgE receptor from IgE. We use this structural data to generate a mutant IgE-Fc fragment that is resistant to omalizumab binding. Treatment with this omalizumab-resistant IgE-Fc fragment, in combination with omalizumab, promotes the exchange of cell-bound full-length IgE with omalizumab-resistant IgE-Fc fragments on human basophils. This combination treatment also blocks basophil activation more efficiently than either agent alone, providing a novel approach to probe regulatory mechanisms underlying IgE hypersensitivity with implications for therapeutic interventions. PMID:27194387

Influence of root-water-uptake parameterization on simulated heat transport in a structured forest soil

Science.gov (United States)

Votrubova, Jana; Vogel, Tomas; Dohnal, Michal; Dusek, Jaromir

2015-04-01

Coupled simulations of soil water flow and associated transport of substances have become a useful and increasingly popular tool of subsurface hydrology. Quality of such simulations is directly affected by correctness of its hydraulic part. When near-surface processes under vegetation cover are of interest, appropriate representation of the root water uptake becomes essential. Simulation study of coupled water and heat transport in soil profile under natural conditions was conducted. One-dimensional dual-continuum model (S1D code) with semi-separate flow domains representing the soil matrix and the network of preferential pathways was used. A simple root water uptake model based on water-potential-gradient (WPG) formulation was applied. As demonstrated before [1], the WPG formulation - capable of simulating both the compensatory root water uptake (in situations when reduced uptake from dry layers is compensated by increased uptake from wetter layers), and the root-mediated hydraulic redistribution of soil water - enables simulation of more natural soil moisture distribution throughout the root zone. The potential effect on heat transport in a soil profile is the subject of the present study. [1] Vogel T., M. Dohnal, J. Dusek, J. Votrubova, and M. Tesar. 2013. Macroscopic modeling of plant water uptake in a forest stand involving root-mediated soil-water redistribution. Vadose Zone Journal, 12, 10.2136/vzj2012.0154. The research was supported by the Czech Science Foundation Project No. 14-15201J.

Water relations, thallus structure and photosynthesis in Negev Desert lichens

Science.gov (United States)

Palmer, R. J. Jr; Friedmann, E. I.

1990-01-01

The role of lichen thallus structure in water relations and photosynthesis was studied in Ramalina maciformis (Del.) Bory and Teloschistes lacunosus (Rupr.) Sav. Water-vapour adsorption and photosynthesis are dependent upon thallus integrity and are significantly lower in crushed thalli. Cultured phycobiont (Trebouxia sp.) cells are capable of photosynthesis over the same relative humidity range (> 80% RH) as are intact lichens. Thus, water-vapour adsorption by the thallus and physiological adaptation of the phycobiont contribute to the ability of these lichens to photosynthesize in an arid environment. Despite differences in their anatomical structure and water-uptake characteristics, their CO2 incorporation is similar. The two lichens use liquid water differently and they occupy different niches.

Interventional Effects for Mediation Analysis with Multiple Mediators.

Science.gov (United States)

Vansteelandt, Stijn; Daniel, Rhian M

2017-03-01

The mediation formula for the identification of natural (in)direct effects has facilitated mediation analyses that better respect the nature of the data, with greater consideration of the need for confounding control. The default assumptions on which it relies are strong, however. In particular, they are known to be violated when confounders of the mediator-outcome association are affected by the exposure. This complicates extensions of counterfactual-based mediation analysis to settings that involve repeatedly measured mediators, or multiple correlated mediators. VanderWeele, Vansteelandt, and Robins introduced so-called interventional (in)direct effects. These can be identified under much weaker conditions than natural (in)direct effects, but have the drawback of not adding up to the total effect. In this article, we adapt their proposal to achieve an exact decomposition of the total effect, and extend it to the multiple mediator setting. Interestingly, the proposed effects capture the path-specific effects of an exposure on an outcome that are mediated by distinct mediators, even when-as often-the structural dependence between the multiple mediators is unknown, for instance, when the direction of the causal effects between the mediators is unknown, or there may be unmeasured common causes of the mediators.

Killing mediated spatial structure in V. Cholerae biofilms

Science.gov (United States)

Yanni, David

Most bacteria live in biofilms, which are implicated in 60 - 80 % of microbial infections in the body. The spatial structure of a biofilm confers advantages to its member-cells, such as antibiotic resistance, and is strongly affected by competition between strains and taxa. However, A complete picture of how competition affects the self-organized structure of these complex, far-from-equilibrium systems, is yet to emerge. To that end, we investigate phase separation dynamics driven by T6SS-facilitated bacterial warfare in a system composed of two strains of mutually antagonistic V. cholerae. T6SS is a contact mediated killing mechanism present in 25 % of all gram negative bacteria, and has been shown by recent work to play a major role in the spatial assortment of biofilms. T6SS events induce lysis, causing variations in local mechanical pressure, and acting as thermalizing events. We study cells immobilized in biofilms at the air-solid interface, so our experimental system represents a different type active matter, wherein activity is due to cell death and reproduction, not mobility. Here, we show how that activity imposes a constraint of minimal curvature on strain-strain interfaces; an effective Laplace pressure is characterized which governs interfacial dynamics.

ATP-induced conformational changes of nucleotide-binding domains in an ABC transporter. Importance of the water-mediated entropic force.

Science.gov (United States)

Hayashi, Tomohiko; Chiba, Shuntaro; Kaneta, Yusuke; Furuta, Tadaomi; Sakurai, Minoru

2014-11-06

ATP binding cassette (ABC) proteins belong to a superfamily of active transporters. Recent experimental and computational studies have shown that binding of ATP to the nucleotide binding domains (NBDs) of ABC proteins drives the dimerization of NBDs, which, in turn, causes large conformational changes within the transmembrane domains (TMDs). To elucidate the active substrate transport mechanism of ABC proteins, it is first necessary to understand how the NBD dimerization is driven by ATP binding. In this study, we selected MalKs (NBDs of a maltose transporter) as a representative NBD and calculated the free-energy change upon dimerization using molecular mechanics calculations combined with a statistical thermodynamic theory of liquids, as well as a method to calculate the translational, rotational, and vibrational entropy change. This combined method is applied to a large number of snapshot structures obtained from molecular dynamics simulations containing explicit water molecules. The results suggest that the NBD dimerization proceeds with a large gain of water entropy when ATP molecules bind to the NBDs. The energetic gain arising from direct NBD-NBD interactions is canceled by the dehydration penalty and the configurational-entropy loss. ATP hydrolysis induces a loss of the shape complementarity between the NBDs, which leads to the dissociation of the dimer, due to a decrease in the water-entropy gain and an increase in the configurational-entropy loss. This interpretation of the NBD dimerization mechanism in concert with ATP, especially focused on the water-mediated entropy force, is potentially applicable to a wide variety of the ABC transporters.

Structure of human insulin monomer in water/acetonitrile solution

International Nuclear Information System (INIS)

Bocian, Wojciech; Sitkowski, Jerzy; Bednarek, Elzbieta; Tarnowska, Anna; Kawecki, Robert; Kozerski, Lech

2008-01-01

Here we present evidence that in water/acetonitrile solvent detailed structural and dynamic information can be obtained for important proteins that are naturally present as oligomers under native conditions. An NMR-derived human insulin monomer structure in H 2 O/CD 3 CN, 65/35 vol%, pH 3.6 is presented and compared with the available X-ray structure of a monomer that forms part of a hexamer (Acta Crystallogr. 2003 Sec. D59, 474) and with NMR structures in water and organic cosolvent. Detailed analysis using PFGSE NMR, temperature-dependent NMR, dilution experiments and CSI proves that the structure is monomeric in the concentration and temperature ranges 0.1-3 mM and 10-30 deg. C, respectively. The presence of long-range interstrand NOEs, as found in the crystal structure of the monomer, provides the evidence for conservation of the tertiary structure. Starting from structures calculated by the program CYANA, two different molecular dynamics simulated annealing refinement protocols were applied, either using the program AMBER in vacuum (AMBER V C), or including a generalized Born solvent model (AMBER G B)

Structure of bound water and refinement of acid metmyoglobin

International Nuclear Information System (INIS)

Raghaven, N.V.; Schoenborn, B.P.

1982-06-01

The structure of myoglobin has been determined by x-ray diffraction for the acidmet, deoxy, and the oxy forms. Neutron diffraction work, done in this laboratory, has demonstrated that hydrogen and deuterium positions can be located. In addition to the localization of H and D, neutron diffraction provides a unique method for studying the water structure because of the strong scattering ability of D 2 O. The scattering factor of deuterium is nearly twice as large as that of hydrogen, and it increases the visibility of water molecules in Fourier maps, so that in a neutron map a water molecule appears about three times as strong as in an equivalent electron-density map. (DT)

Nitrogen-mediated effects of elevated CO2 on intra-aggregate soil pore structure.

Science.gov (United States)

Caplan, Joshua S; Giménez, Daniel; Subroy, Vandana; Heck, Richard J; Prior, Stephen A; Runion, G Brett; Torbert, H Allen

2017-04-01

Soil pore structure has a strong influence on water retention, and is itself influenced by plant and microbial dynamics such as root proliferation and microbial exudation. Although increased nitrogen (N) availability and elevated atmospheric CO 2 concentrations (eCO 2 ) often have interacting effects on root and microbial dynamics, it is unclear whether these biotic effects can translate into altered soil pore structure and water retention. This study was based on a long-term experiment (7 yr at the time of sampling) in which a C 4 pasture grass (Paspalum notatum) was grown on a sandy loam soil while provided factorial additions of N and CO 2 . Through an analysis of soil aggregate fractal properties supported by 3D microtomographic imagery, we found that N fertilization induced an increase in intra-aggregate porosity and a simultaneous shift toward greater accumulation of pore space in larger aggregates. These effects were enhanced by eCO 2 and yielded an increase in water retention at pressure potentials near the wilting point of plants. However, eCO 2 alone induced changes in the opposite direction, with larger aggregates containing less pore space than under control conditions, and water retention decreasing accordingly. Results on biotic factors further suggested that organic matter gains or losses induced the observed structural changes. Based on our results, we postulate that the pore structure of many mineral soils could undergo N-dependent changes as atmospheric CO 2 concentrations rise, having global-scale implications for water balance, carbon storage, and related rhizosphere functions. © 2016 John Wiley & Sons Ltd.

Centralized Drinking Water Treatment Operations Shape Bacterial and Fungal Community Structure.

Science.gov (United States)

Ma, Xiao; Vikram, Amit; Casson, Leonard; Bibby, Kyle

2017-07-05

Drinking water microbial communities impact opportunistic pathogen colonization and corrosion of water distribution systems, and centralized drinking water treatment represents a potential control for microbial community structure in finished drinking water. In this article, we examine bacterial and fungal abundance and diversity, as well as the microbial community taxonomic structure following each unit operation in a conventional surface water treatment plant. Treatment operations drove the microbial composition more strongly than sampling time. Both bacterial and fungal abundance and diversity decreased following sedimentation and filtration; however, only bacterial abundance and diversity was significantly impacted by free chlorine disinfection. Similarly, each treatment step was found to shift bacterial and fungal community beta-diversity, with the exception of disinfection on the fungal community structure. We observed the enrichment of bacterial and fungal taxa commonly found in drinking water distribution systems through the treatment process, for example, Sphingomonas following filtration and Leptospirillium and Penicillium following disinfection. Study results suggest that centralized drinking water treatment processes shape the final drinking water microbial community via selection of community members and that the bacterial community is primarily driven by disinfection while the eukaryotic community is primarily controlled by physical treatment processes.

Branched ZnO wire structures for water collection inspired by cacti.

Science.gov (United States)

Heng, Xin; Xiang, Mingming; Lu, Zhihui; Luo, Cheng

2014-06-11

In this work, motivated by an approach used in a cactus to collect fog, we have developed an artificial water-collection structure. This structure includes a large ZnO wire and an array of small ZnO wires that are branched on the large wire. All these wires have conical shapes, whose diameters gradually increase from the tip to the root of a wire. Accordingly, a water drop that is condensed on the tip of each wire is driven to the root by a capillary force induced by this diameter gradient. The lengths of stem and branched wires in the synthesized structures are in the orders of 1 mm and 100 μm, respectively. These dimensions are, respectively, comparable to and larger than their counterparts in the case of a cactus. Two groups of tests were conducted at relative humidity of 100% to compare the amounts of water collected by artificial and cactus structures within specific time durations of 2 and 35 s, respectively. The amount of water collected by either type of structures was in the order of 0.01 μL. However, on average, what has been collected by the artificial structures was 1.4-5.0 times more than that harvested by the cactus ones. We further examined the mechanism that a cactus used to absorb a collected water drop into its stem. On the basis of the gained understanding, we developed a setup to successfully collect about 6 μL of water within 30 min.

Urban water infrastructure asset management - a structured approach in four water utilities.

Science.gov (United States)

Cardoso, M A; Silva, M Santos; Coelho, S T; Almeida, M C; Covas, D I C

2012-01-01

Water services are a strategic sector of large social and economic relevance. It is therefore essential that they are managed rationally and efficiently. Advanced water supply and wastewater infrastructure asset management (IAM) is key in achieving adequate levels of service in the future, particularly with regard to reliable and high quality drinking water supply, prevention of urban flooding, efficient use of natural resources and prevention of pollution. This paper presents a methodology for supporting the development of urban water IAM, developed during the AWARE-P project as well as an appraisal of its implementation in four water utilities. Both water supply and wastewater systems were considered. Due to the different contexts and features of the utilities, the main concerns vary from case to case; some problems essentially are related to performance, others to risk. Cost is a common deciding factor. The paper describes the procedure applied, focusing on the diversity of drivers, constraints, benefits and outcomes. It also points out the main challenges and the results obtained through the implementation of a structured procedure for supporting urban water IAM.

Promoting inclusive water governance and forecasting the structure of water consumption based on compositional data: A case study of Beijing.

Science.gov (United States)

Wei, Yigang; Wang, Zhichao; Wang, Huiwen; Yao, Tang; Li, Yan

2018-09-01

Water is centrally important for agricultural security, environment, people's livelihoods, and socio-economic development, particularly in the face of extreme climate changes. Due to water shortages in many cities, the conflicts between various stakeholders and sectors over water use and allocation are becoming more common and intense. Effective inclusive governance of water use is critical for relieving water use conflicts. In addition, reliable forecasting of the structure of water usage among different sectors is a basic need for effective water governance planning. Although a large number of studies have attempted to forecast water use, little is known about the forecasted structure and trends of water use in the future. This paper aims to develop a forecasting model for the structure of water usage based on compositional data. Compositional data analysis is an effective approach for investigating the internal structure of a system. A host of data transformation methods and forecasting models were adopted and compared in order to derive the best-performing model. According to mean absolute percent error for compositional data (CoMAPE), a hyperspherical-transformation-based vector autoregression model for compositional data (VAR-DRHT) is the best-performing model. The proportions of the agricultural, industrial, domestic and environmental water will be 6.11%, 5.01%, 37.48% and 51.4% by 2020. Several recommendations for water inclusive development are provided to give a better account for the optimization of the water use structure, alleviation of water shortages, and improving stake holders' wellbeing. Overall, although we focus on groundwater, this study presents a powerful framework broadly applicable to resource management. Copyright © 2018 Elsevier B.V. All rights reserved.

Structure-function relationships in sapwood water transport and storage.

Science.gov (United States)

Barbara L. Gartner; Frederick C. Meinzer

2005-01-01

Primary production by plants requires the loss of substantial quantities of water when the stomata are open for carbon assimilation. The delivery of that water to the leaves occurs through the xylem. The structure, condition, and quantity of the xylem control not only the transport efficiency but also the release of water from storage. For example, if there is high...

Factors mediating the restoration of structurally degraded soils

DEFF Research Database (Denmark)

Arthur, Emmanuel; Moldrup, Per; Schjønning, Per

with the ability of soils to perform these functions. The present study examines the roles of clay mineralogy, native organic matter, and exogenous organic material on the restoration of structurally degraded soils. Totally seven soils from Denmark and Ghana - five soils dominated by illites, one kaolinitic soil...... the incubation period, structural stability estimated as the amount of water-dispersible clay decreased with prevailing moisture content, and native organic matter. Also, microbial activity significantly increased with addition of exogenous organic matter. At the end of incubation, there was significant...... macroaggregation, decreased bulk density, and increased equivalent pore diameter and tortuosity (derived from measurements of soil-gas diffusivity and soil-air permeability) for all soils. Although aggregate friability was not affected by clay type, aggregate workability was highest for the kaolinitic soil...

Promotion of Water-mediated Carbon Removal by Nanostructured Barium Oxide/nickel Interfaces

Energy Technology Data Exchange (ETDEWEB)

L Yang; Y Choi; W Qin; H Chen; K Blinn; M Liu; P Liu; J Bai; T Tyson; M Liu

2011-12-31

The existing Ni-yttria-stabilized zirconia anodes in solid oxide fuel cells (SOFCs) perform poorly in carbon-containing fuels because of coking and deactivation at desired operating temperatures. Here we report a new anode with nanostructured barium oxide/nickel (BaO/Ni) interfaces for low-cost SOFCs, demonstrating high power density and stability in C{sub 3}H{sub 8}, CO and gasified carbon fuels at 750 C. Synchrotron-based X-ray analyses and microscopy reveal that nanosized BaO islands grow on the Ni surface, creating numerous nanostructured BaO/Ni interfaces that readily adsorb water and facilitate water-mediated carbon removal reactions. Density functional theory calculations predict that the dissociated OH from H2O on BaO reacts with C on Ni near the BaO/Ni interface to produce CO and H species, which are then electrochemically oxidized at the triple-phase boundaries of the anode. This anode offers potential for ushering in a new generation of SOFCs for efficient, low-emission conversion of readily available fuels to electricity.

Parent-Child Relations and Peer Associations as Mediators of the Family Structure--Substance Use Relationship

Science.gov (United States)

Crawford, Lizabeth A.; Novak, Katherine B.

2008-01-01

Using data from the National Education Longitudinal Survey of 1988, the authors assess the extent to which adolescents' levels of parental attachment and opportunities for participating in delinquent activities mediate the family structure--substance use relationship. A series of hierarchical regressions supported the hypotheses that high levels…

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

Directory of Open Access Journals (Sweden)

Jong Goo Kim

2016-03-01

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

Water permeability evaluation of hollow cylindrical reinforced concrete structure by means of long-term water penetration test with pressure

International Nuclear Information System (INIS)

Fujiwara, Ai; Miura, Norihiko; Konishi, Kazuhiro; Tsuji, Yukikazu

2005-01-01

In order to evaluate initial permeability of large concrete structure, hollow cylindrical reinforced concrete structure, having 6 m in outer diameter, 6 m in height, 1 m in thickness, had been tested by means of 0.25 MPa of outside water pressure. As the results, although surface cracking and partial separation of joint had been observed at the inner side, no water permeation through concrete could be happened even after 5.5 years. After this test, concrete core specimen showed less water penetration within the depth of concrete cover of reinforcement. Thus it was verified that this concrete structure had very high water-tightness, and that the initial average water permeability was estimated to be about 1.6 x 10 -12 m/s. (author)

Uncommon structure making/breaking behaviour of cholinium taurate in water

International Nuclear Information System (INIS)

Gadžurić, Slobodan; Tot, Aleksandar; Armaković, Stevan; Armaković, Sanja; Panić, Jovana; Jović, Branislav; Vraneš, Milan

2017-01-01

Highlights: • Structuring of water in cholinium taurate ionic liquids was studied. • Nature of interactions were discussed. • Structure breaking properties were observed below and structure making properties above 300 K. • Molecular dynamics confirmed conclusions derived from experiments. - Abstract: Synthesis, volumetric and transport properties of the new third generation ionic liquid cholinium taurate, [Chol][Tau], are reported. Density, viscosity and electrical conductivity measurements of diluted aqueous solution of [Chol][Tau] were performed, while from the theoretical aspects density functional theory (DFT) calculations and molecular dynamics (MD) simulations have been applied in order to understand the nature of interactions and water structuring in the studied system. DFT approach was used to understand geometry and non-covalent interactions between [Chol] + and [Tau] − ions, while radial distribution functions (RDFs) obtained after MD simulations were applied in order to determine the parts of the ionic liquid that are most responsible for the interaction with water.

A One-Dimensional Hydrodynamic and Water Quality Model for a Water Transfer Project with Multihydraulic Structures

Directory of Open Access Journals (Sweden)

Yujun Yi

2017-01-01

Full Text Available The long Middle Route of the South to North Water Transfer Project is composed of complex hydraulic structures (aqueduct, tunnel, control gate, diversion, culvert, and diverted siphon, which generate complex flow patterns. It is vital to simulate the flow patterns through hydraulic structures, but it is a challenging work to protect water quality and maintain continuous water transfer. A one-dimensional hydrodynamic and water quality model was built to understand the flow and pollutant movement in this project. Preissmann four-point partial-node implicit scheme was used to solve the governing equations in this study. Water flow and pollutant movement were appropriately simulated and the results indicated that this water quality model was comparable to MIKE 11 and had a good performance and accuracy. Simulation accuracy and model uncertainty were analyzed. Based on the validated water quality model, six pollution scenarios (Q1 = 10 m3/s, Q2 = 30 m3/s, and Q3 = 60 m3/s for volatile phenol (VOP and contaminant mercury (Hg were simulated for the MRP. Emergent pollution accidents were forecasted and changes of water quality were analyzed according to the simulations results, which helped to guarantee continuously transferring water for a large water transfer project.

Structure of human insulin monomer in water/acetonitrile solution

Energy Technology Data Exchange (ETDEWEB)

Bocian, Wojciech; Sitkowski, Jerzy; Bednarek, Elzbieta [National Medicines Institute (Poland); Tarnowska, Anna; Kawecki, Robert [Institute of Organic Chemistry Polish Academy of Sciences (Poland); Kozerski, Lech [National Medicines Institute (Poland)], E-mail: lkoz@icho.edu.pl

2008-01-15

Here we present evidence that in water/acetonitrile solvent detailed structural and dynamic information can be obtained for important proteins that are naturally present as oligomers under native conditions. An NMR-derived human insulin monomer structure in H{sub 2}O/CD{sub 3}CN, 65/35 vol%, pH 3.6 is presented and compared with the available X-ray structure of a monomer that forms part of a hexamer (Acta Crystallogr. 2003 Sec. D59, 474) and with NMR structures in water and organic cosolvent. Detailed analysis using PFGSE NMR, temperature-dependent NMR, dilution experiments and CSI proves that the structure is monomeric in the concentration and temperature ranges 0.1-3 mM and 10-30 deg. C, respectively. The presence of long-range interstrand NOEs, as found in the crystal structure of the monomer, provides the evidence for conservation of the tertiary structure. Starting from structures calculated by the program CYANA, two different molecular dynamics simulated annealing refinement protocols were applied, either using the program AMBER in vacuum (AMBER{sub V}C), or including a generalized Born solvent model (AMBER{sub G}B)

Structure-mediated nanoscopy

DEFF Research Database (Denmark)

Glückstad, Jesper; Bañas, Andrew Rafael; Aabo, Thomas

2013-01-01

of optimal light-sculpting techniques [4] with the use of optimized shapes in micro-robotics structures [5]. Micro-fabrication processes such as two-photon photo-polymerization offer three-dimensional resolutions for creating custom-designed monolithic microstructures that can be equipped with optical...... that are utilized in conventional optical trapping and manipulation. We took this approach to extend the opto-mechanical light-force driven capabilities by including functionalised mechanisms to the fabricated monolithic structures. Aided by collaborators who fabricated test structures with built-in waveguides...

Surviving a Dry Future: Abscisic Acid (ABA)-Mediated Plant Mechanisms for Conserving Water under Low Humidity

Science.gov (United States)

McAdam, Scott A. M.

2017-01-01

Angiosperms are able to respond rapidly to the first sign of dry conditions, a decrease in air humidity, more accurately described as an increase in the vapor pressure deficit between the leaf and the atmosphere (VPD), by abscisic acid (ABA)-mediated stomatal closure. The genes underlying this response offer valuable candidates for targeted selection of crop varieties with improved drought tolerance, a critical goal for current plant breeding programs, to maximize crop production in drier and increasingly marginalized environments, and meet the demands of a growing population in the face of a changing climate. Here, we review current understanding of the genetic mechanisms underpinning ABA-mediated stomatal closure, a key means for conserving water under dry conditions, examine how these mechanisms evolved, and discuss what remains to be investigated. PMID:29113039

Building Collaborative Structures for Teachers' Autonomy and Self-Efficacy: The Mediating Role of Participative Management and Learning Culture

Science.gov (United States)

Lu, Jiafang; Jiang, Xinhui; Yu, Huen; Li, Dongyu

2015-01-01

This study focused on the collaborative structure-building behavior of school principals and examined how such behavior affects teacher empowerment. More important, it tested the mediating effects of participative management and learning culture. By collecting nested data from 104 schools in Hong Kong and adopting multilevel structural equation…

Numerical simulation and structural optimization of the inclined oil/water separator.

Directory of Open Access Journals (Sweden)

Liqiong Chen

Full Text Available Improving the separation efficiency of the inclined oil/water separator, a new type of gravity separation equipment, is of great importance. In order to obtain a comprehensive understanding of the internal flow field of the separation process of oil and water within this separator, a numerical simulation based on Euler multiphase flow analysis and the realizable k-ε two equation turbulence model was executed using Fluent software. The optimal value ranges of the separator's various structural parameters used in the numerical simulation were selected through orthogonal array experiments. A field experiment on the separator was conducted with optimized structural parameters in order to validate the reliability of the numerical simulation results. The research results indicated that the horizontal position of the dispenser, the hole number, and the diameter had significant effects on the oil/water separation efficiency, and that the longitudinal position of the dispenser and the position of the weir plate had insignificant effects on the oil/water separation efficiency. The optimal structural parameters obtained through the orthogonal array experiments resulted in an oil/water separation efficiency of up to 95%, which was 4.996% greater than that realized by the original structural parameters.

Probing membrane protein structure using water polarization transfer solid-state NMR.

Science.gov (United States)

Williams, Jonathan K; Hong, Mei

2014-10-01

Water plays an essential role in the structure and function of proteins, lipid membranes and other biological macromolecules. Solid-state NMR heteronuclear-detected (1)H polarization transfer from water to biomolecules is a versatile approach for studying water-protein, water-membrane, and water-carbohydrate interactions in biology. We review radiofrequency pulse sequences for measuring water polarization transfer to biomolecules, the mechanisms of polarization transfer, and the application of this method to various biological systems. Three polarization transfer mechanisms, chemical exchange, spin diffusion and NOE, manifest themselves at different temperatures, magic-angle-spinning frequencies, and pulse irradiations. Chemical exchange is ubiquitous in all systems examined so far, and spin diffusion plays the key role in polarization transfer within the macromolecule. Tightly bound water molecules with long residence times are rare in proteins at ambient temperature. The water polarization-transfer technique has been used to study the hydration of microcrystalline proteins, lipid membranes, and plant cell wall polysaccharides, and to derive atomic-resolution details of the kinetics and mechanism of ion conduction in channels and pumps. Using this approach, we have measured the water polarization transfer to the transmembrane domain of the influenza M2 protein to obtain information on the structure of this tetrameric proton channel. At short mixing times, the polarization transfer rates are site-specific and depend on the pH, labile protons, sidechain conformation, as well as the radial position of the residues in this four-helix bundle. Despite the multiple dependences, the initial transfer rates reflect the periodic nature of the residue positions from the water-filled pore, thus this technique provides a way of gleaning secondary structure information, helix tilt angle, and the oligomeric structure of membrane proteins. Copyright © 2014 Elsevier Inc. All

Contact angles of wetting and water stability of soil structure

Science.gov (United States)

Kholodov, V. A.; Yaroslavtseva, N. V.; Yashin, M. A.; Frid, A. S.; Lazarev, V. I.; Tyugai, Z. N.; Milanovskiy, E. Yu.

2015-06-01

From the soddy-podzolic soils and typical chernozems of different texture and land use, dry 3-1 mm aggregates were isolated and sieved in water. As a result, water-stable aggregates and water-unstable particles composing dry 3-1 mm aggregates were obtained. These preparations were ground, and contact angles of wetting were determined by the static sessile drop method. The angles varied from 11° to 85°. In most cases, the values of the angles for the water-stable aggregates significantly exceeded those for the water-unstable components. In terms of carbon content in structural units, there was no correlation between these parameters. When analyzing the soil varieties separately, the significant positive correlation between the carbon content and contact angle of aggregates was revealed only for the loamy-clayey typical chernozem. Based on the multivariate analysis of variance, the value of contact wetting angle was shown to be determined by the structural units belonging to water-stable or water-unstable components of macroaggregates and by the land use type. In addition, along with these parameters, the texture has an indirect effect.

Field solar degradation of pesticides and emerging water contaminants mediated by polymer films containing titanium and iron oxide with synergistic heterogeneous photocatalytic activity at neutral pH.

Science.gov (United States)

Mazille, F; Schoettl, T; Klamerth, N; Malato, S; Pulgarin, C

2010-05-01

Photocatalytic degradation of phenol, nalidixic acid, mixture of pesticides, and another of emerging contaminants in water was mediated by TiO(2) and iron oxide immobilized on functionalized polyvinyl fluoride films (PVF(f)-TiO(2)-Fe oxide) in a compound parabolic collector (CPC) solar photoreactor. During degradation, little iron leaching (compounds and less efficient for six other compounds. The significant reactivity differences between tested compounds were assigned to the differences in structure namely that the presence of complexing or chelating groups enhanced the rates. PVF(f)-TiO(2)-Fe oxide photoactivity gradually increased during 20 days of experiments. X-ray photoelectron spectroscopy (XPS) measurements revealed significant changes on the catalyst surface. These analyses confirm that during photocatalysis mediated by PVF(f)-TiO(2)-Fe oxide, some iron leaching led to enlargement of the TiO(2) surface exposed to light, increasing its synergy with iron oxides and leading to enhanced pollutant degradation.

Emotion dysregulation mediates the relationship between child maltreatment and psychopathology: A structural equation model.

Science.gov (United States)

Jennissen, Simone; Holl, Julia; Mai, Hannah; Wolff, Sebastian; Barnow, Sven

2016-12-01

The present study investigated the mediating effects of emotion dysregulation on the relationship between child maltreatment and psychopathology. An adult sample (N=701) from diverse backgrounds of psychopathology completed the Childhood Trauma Questionnaire (CTQ), the Difficulties in Emotion Regulation Scale (DERS), the Brief Symptom Inventory (BSI), and the negative affect subscale of the Positive and Negative Affect Schedule (PANAS) in a cross-sectional online survey. Correlational analyses showed that all types of child maltreatment were uniformly associated with emotion dysregulation, and dimensions of emotion dysregulation were strongly related to psychopathology. Limited access to strategies for emotion regulation emerged as the most powerful predictor. Structural equation modeling analyses revealed that emotion dysregulation partially mediated the relationship between child maltreatment and psychopathology, even after controlling for shared variance with negative affect. These findings emphasize the importance of emotion dysregulation as a possible mediating mechanism in the association between child maltreatment and later psychopathology. Additionally, interventions targeting specific emotion regulation strategies may be effective to reduce psychopathology in victims of child maltreatment. Copyright © 2016 Elsevier Ltd. All rights reserved.

THE MEDIATING ROLE OF SCIENCE MUSEUM IN STRUCTURING AND SYNTHESIS OF LEARNING

Directory of Open Access Journals (Sweden)

Fanny Angulo Delgado

2016-10-01

Full Text Available Understanding the mediating role of science museum in learning scientific content in school, it involves reflecting on the contributions of research to the question of what and how people learn in non-conventional educational settings. It has been shown that most people spend less than 3% of their lives learning in school, which emphasizes the importance of conceptualizing what they are and how much of their learning take place. While that question is resolved, it speaks at this bioassay on the complementary relationship between the museum and the school, as both institutions share the same educational purpose, but differ in the ways of achieving it. The science museum joins the class as a mediator that facilitates student learning as part of an education that promotes understanding of the phenomena of the world through models, which means that school learning goes in stages, one of which is that students have opportunity to structure new knowledge and synthesize on its own model. For this it is necessary that students speak, read, listen and write in science class, while the thought is expressed in language to attest to the facts. These communication skills arise in science class as indicators of mediation exercised by the museum and allow us to understand that it takes place in at least two dimensions: museographic and didactics.

Influence of ground water on soil-structure interaction

International Nuclear Information System (INIS)

Costantino, C.J.; Lung, R.H.; Graves, H.L.

1987-01-01

The study of structural response to seismic inputs has been extensively studied and, particularly with the advent of the growth of digital computer capability, has lead to the development of numerical methods of analysis which are used as standard tools for the design of structures. One aspect of the soil-structure interaction (SSI) process which has not been developed to the same degree of sophistication is the impact of ground water (or pure water) on the response of the soil-structure system. There are very good reasons for his state of affairs, however, not the least of which is the difficulty of incorporating the true constitutive behavior of saturated soils into the analysis. At the large strain end of the spectrum, the engineer is concerned with the potential development of failure conditions under the structure, and is typically interested in the onset of liquefaction conditions. The current state of the art in this area is to a great extent based on empirical methods of analysis which were developed from investigations of limited failure data from specific sites around the world. Since it is known that analytic solutions are available for only the simplest of configurations, a numerical finite element solution process was developed. Again, in keeping with typical SSI analyses, in order to make the finite element approach yield resonable results, a comparable transmitting boundary formulation was included in the development. The purpose of the transmitting boundary is, of course, to allow for the treatment of extended soil/water half-space problems. For the calculations presented herein, a simple one dimensional transmitting boundary model was developed and utilized

Appropriate administrative structures in harnessing water resources ...

African Journals Online (AJOL)

Appropriate administrative structures in harnessing water resources for sustainable growth in Nigeria. Lekan Oyebande. Abstract. No Abstract. Journal of Mining and Geology Vol. 42(1) 2006: 21-30. Full Text: EMAIL FULL TEXT EMAIL FULL TEXT · DOWNLOAD FULL TEXT DOWNLOAD FULL TEXT.

Evidence for aquaporin-mediated water transport in nematocytes of the jellyfish Pelagia noctiluca.

Science.gov (United States)

Marino, Angela; Morabito, Rossana; La Spada, Giuseppina; Adragna, Norma C; Lauf, Peter K

2011-01-01

Nematocytes, the stinging cells of Cnidarians, have a cytoplasm confined to a thin rim. The main cell body is occupied by an organoid, the nematocyst, containing the stinging tubule and venom. Exposed to hypotonic shock, nematocytes initially swell during an osmotic phase (OP) and then undergo regulatory volume decrease (RVD) driven by K(+), Cl(-) and obligatory water extrusion mechanisms. The purpose of this report is to characterize the OP. Nematocytes were isolated by the NaSCN/Ca(2+) method from tentacles of the jellyfish Pelagia noctiluca, collected in the Strait of Messina, Italy. Isolated nematocytes were subjected to hyposmotic shock in 65% artificial seawater (ASW) for 15 min. The selective aquaporin water channel inhibitor HgCl(2) (0.1-25 μM) applied prior to osmotic shock prevented the OP and thus RVD. These effects were attenuated in the presence of 1mM dithiothreitol (DTT), a mercaptide bond reducing agent. AgNO(3) (1 μM) and TEA (tetraethylammonium, 100 μM), also reported to inhibit water transport, did not alter the OP but significantly diminished RVD, suggesting different modes of action for the inhibitors tested. Based on estimates of the nematocyte surface area and volume, and OP duration, a relative water permeability of ~10(-7) cm/sec was calculated and the number of putative aquaporin molecules mediating the OP was estimated. This water permeability is 3-4 orders of magnitude lower in comparison to higher order animals and may constitute an evolutionary advantage for Cnidarian survival. Copyright © 2011 S. Karger AG, Basel.

Reduction of Sodium Arsenite-Mediated Adverse Effects in Mice using Dietary Supplementation of Water Hyacinth (Eichornia crassipes) Root Powder.

Science.gov (United States)

Sarker, Rim Sabrina Jahan; Ahsan, Nazmul; Hossain, Khaled; Ghosh, Paritosh Kumar; Ahsan, Chowdhury Rafiqul; Akhand, Anwarul Azim

2012-07-01

In this study, we evaluated the protective effects of water Hyacinth Root Powder (HRP) on arsenic-mediated toxic effects in mice. Swiss albino mice, used in this study, were divided into four different groups (for each group n=5). The control group was supplied with normal feed and water, Arsenic group (As-group) was supplied with normal feed plus arsenic (sodium arsenite)-containing water, and arsenic+hyacinth group (As+Hy group) was supplied with feed supplemented with HRP plus arsenic water. The remaining Hy-group was supplied with feed supplemented with HRP plus normal water. Oral administration of arsenic reduced the normal growth of the mice as evidenced by weight loss. Interestingly, tip of the tails of these mice developed wound that caused gradual reduction of the tail length. Supplementation of HRP in feed significantly prevented mice growth retardation and tail wounding in As+Hy group mice. However, the growth pattern in Hy-group mice was observed to be almost similar to that of the control group indicating that HRP itself has no toxic or negative effect in mice. Ingested arsenic also distorted the shape of the blood cells and elevated the serum enzymes such as lactate dehydrogenase (LDH), alkaline phosphatase (ALP) and serum glutamic pyruvic transaminase (SGPT). Importantly, elevation of these enzymes and distortion of blood cell shape were partially reduced in mice belong to As+Hy group, indicating HRP-mediated reduction of arsenic toxicity. Therefore, the preventive effect of hyacinth root on arsenic-poisoned mice suggested the future application of hyacinth to reduce arsenic toxicity in animal and human.

Structural Equation Model of Smartphone Addiction Based on Adult Attachment Theory: Mediating Effects of Loneliness and Depression.

Science.gov (United States)

Kim, EunYoung; Cho, Inhyo; Kim, Eun Joo

2017-06-01

This study investigated the mediating effects of loneliness and depression on the relationship between adult attachment and smartphone addiction in university students. A total of 200 university students participated in this study. The data was analysed using descriptive statistics, correlation analysis, and structural equation modeling. There were significant positive relationships between attachment anxiety, loneliness, depression, and smartphone addiction. However, attachment anxiety was not significantly correlated with smartphone addiction. The results also showed that loneliness did not directly mediate between attachment anxiety and smartphone addiction. In addition, loneliness and depression serially mediated between attachment anxiety and smartphone addiction. The results suggest there are mediating effects of loneliness and depression in the relationship between attachment anxiety and smartphone addiction. The hypothesized model was found to be a suitable model for predicting smartphone addiction among university students. Future study is required to find a causal path to prevent smartphone addiction among university students. Copyright © 2017. Published by Elsevier B.V.

Exploring the effectiveness of sustainable water management structures in the Upper Pungwe river basin

Science.gov (United States)

Nyikadzino, B.; Chibisa, P.; Makurira, H.

The study endeavoured to assess the effectiveness of stakeholder structures and their participation in sustainable water resources management in the Upper Pungwe river basin shared by Zimbabwe and Mozambique. The study sought to assess the level and effectiveness of stakeholder, gender and the vulnerable groups representation in sustainable water resources management as well as the whole stakeholder participation process. The study employed both qualitative and quantitative methods for data collection and analysis. Sampling data was obtained from 15 stakeholder representatives (councillors) constituting Pungwe Subcatchment Council, 30 water users ranging from small scale to large scale users and professionals in water resources management. Two different questionnaires and three structured interviews were administered during the study. Water permit database, financial reports and other source documents were also analysed. The study established that the sustainability and effectiveness of stakeholder structures and their participation in water resources management is being compromised by lack of stakeholder awareness. Water utilisation is very high in the subcatchment (99%) while women participation is still low (20%). The study therefore recommends the use of quotas for the participation of women in stakeholder structures. Stakeholder structures are encouraged to intensify stakeholder awareness on issues of river protection, efficient water use and pollution control. Further research is recommended to be carried out on the effectiveness of stakeholder structures in combating water pollution and enhancing river protection.

Analysis of fluid structural instability in water

International Nuclear Information System (INIS)

Piccirillo, N.

1997-02-01

Recent flow testing of stainless steel hardware in a high pressure/high temperature water environment produced an apparent fluid-structural instability. The source of instability was investigated by studying textbook theory and by performing NASTRAN finite element analyses. The modal analyses identified the mode that was being excited, but the flutter instability analysis showed that the design is stable if minimal structural damping is present. Therefore, it was suspected that the test hardware was the root cause of the instability. Further testing confirmed this suspicion

Variation in short-term and long-term responses of photosynthesis and isoprenoid-mediated photoprotection to soil water availability in four Douglas-fir provenances.

Science.gov (United States)

Junker, Laura Verena; Kleiber, Anita; Jansen, Kirstin; Wildhagen, Henning; Hess, Moritz; Kayler, Zachary; Kammerer, Bernd; Schnitzler, Jörg-Peter; Kreuzwieser, Jürgen; Gessler, Arthur; Ensminger, Ingo

2017-01-10

For long-lived forest tree species, the understanding of intraspecific variation among populations and their response to water availability can reveal their ability to cope with and adapt to climate change. Dissipation of excess excitation energy, mediated by photoprotective isoprenoids, is an important defense mechanism against drought and high light when photosynthesis is hampered. We used 50-year-old Douglas-fir trees of four provenances at two common garden experiments to characterize provenance-specific variation in photosynthesis and photoprotective mechanisms mediated by essential and non-essential isoprenoids in response to soil water availability and solar radiation. All provenances revealed uniform photoprotective responses to high solar radiation, including increased de-epoxidation of photoprotective xanthophyll cycle pigments and enhanced emission of volatile monoterpenes. In contrast, we observed differences between provenances in response to drought, where provenances sustaining higher CO 2 assimilation rates also revealed increased water-use efficiency, carotenoid-chlorophyll ratios, pools of xanthophyll cycle pigments, β-carotene and stored monoterpenes. Our results demonstrate that local adaptation to contrasting habitats affected chlorophyll-carotenoid ratios, pool sizes of photoprotective xanthophylls, β-carotene, and stored volatile isoprenoids. We conclude that intraspecific variation in isoprenoid-mediated photoprotective mechanisms contributes to the adaptive potential of Douglas-fir provenances to climate change.

Identification of structural relaxation in the dielectric response of water

DEFF Research Database (Denmark)

Hansen, Jesper Schmidt; Kisliuk, Alexander; Solokov, Alexei P.

2016-01-01

One century ago pioneering dielectric results obtained for water and n-alcohols triggered the advent of molecular rotation diffusion theory considered by Debye to describe the primary dielectric absorption in these liquids. Comparing dielectric, viscoelastic, and light scattering results, we...... unambiguously demonstrate that the structural relaxation appears only as a high-frequency shoulder in the dielectric spectra of water. In contrast, the main dielectric peak is related to a supramolecular structure, analogous to the Debye-like peak observed in monoalcohols....

Integrating Water, Actors, and Structure to Study Socio-Hydro-Ecological Systems

Science.gov (United States)

Hale, R. L.; Armstrong, A.; Baker, M. A.; Bedingfield, S.; Betts, D.; Buahin, C. A.; Buchert, M.; Crowl, T.; Dupont, R.; Endter-Wada, J.; Flint, C.; Grant, J.; Hinners, S.; Horns, D.; Horsburgh, J. S.; Jackson-Smith, D.; Jones, A. S.; Licon, C.; Null, S. E.; Odame, A.; Pataki, D. E.; Rosenberg, D. E.; Runburg, M.; Stoker, P.; Strong, C.

2014-12-01

Urbanization, climate uncertainty, and ecosystem change represent major challenges for managing water resources. Water systems and the forces acting upon them are complex, and there is a need to understand and generically represent the most important system components and linkages. We developed a framework to facilitate understanding of water systems including potential vulnerabilities and opportunities for sustainability. Our goal was to produce an interdisciplinary framework for water resources research to address water issues across scales (e.g., city to region) and domains (e.g., water supply and quality, urban and transitioning landscapes). An interdisciplinary project (iUTAH - innovative Urban Transitions and Aridregion Hydro-sustainability) with a large (N=~100), diverse team having expertise spanning the hydrologic, biological, ecological, engineering, social, planning, and policy sciences motivated the development of this framework. The framework was developed through review of the literature, meetings with individual researchers, and workshops with participants. The Structure-Water-Actor Framework (SWAF) includes three main components: water (quality and quantity), structure (natural, built, and social), and actors (individual and organizational). Key linkages include: 1) ecological and hydrological processes, 2) ecosystem and geomorphic change, 3) planning, design, and policy, 4) perceptions, information, and experience, 5) resource access, and 6) operational water use and management. Our expansive view of structure includes natural, built, and social components, allowing us to examine a broad set of tools and levers for water managers and decision-makers to affect system sustainability and understand system outcomes. We validate the SWAF and illustrate its flexibility to generate insights for three research and management problems: green stormwater infrastructure in an arid environment, regional water supply and demand, and urban river restoration

Novel water-soluble curcumin derivative mediating erectile signaling.

Science.gov (United States)

Abdel Aziz, Mohamed Talaat; El Asmer, Mohammed F; Rezq, Ameen; Kumosani, Taha Abdullah; Mostafa, Samya; Mostafa, Taymour; Atta, Hazem; Abdel Aziz Wassef, Mohamed; Fouad, Hanan H; Rashed, Laila; Sabry, Dina; Hassouna, Amira A; Senbel, Amira; Abdel Aziz, Ahmed

2010-08-01

Curcumin is an inducer of heme oxygenase enzyme-1 (HO-1) that is involved in erectile signaling via elevating cyclic guanosine monophosphate (cGMP)levels. To assess the effect of oral administration of a water-soluble long-acting curcumin derivative on erectile signaling. Two hundred and thirty six male white albino rats were divided into four groups; group 1 (N = 20) includes control. Group 2 (N = 72) was equally divided into four subgroups; subgroup 1 received pure curcumin (10 mg/kg), subgroup 2 received the long-acting curcumin derivative (2 mg/kg), subgroup 3 received the long-acting curcumin derivative (10 mg/kg), and subgroup 4 received sildenafil (4 mg/kg). Subgroups were sacrificed after the first, second, and third hour. Group 3 (N = 72) was equally divided into the same four subgroups already mentioned and were sacrificed after 24 hours, 48 hours, and 1 week. Group 4 (N = 72) was subjected to intracavernosal pressure (ICP) measurements 1 hour following oral administration of the same previous doses in the same rat subgroups. Cavernous tissue HO enzyme activity, cGMP, and ICP. In group 2, there was a significant progressive maintained elevation of HO activity and cGMP tissue levels starting from the first hour in subgroups 3 and 4, whereas, the rise in HO activity and cGMP started from second hour regarding the other rat subgroups. Sildenafil effect decreased after 3 hours. In group 3, there was a significant maintained elevation of HO activity and cGMP tissue levels extended to 1 week as compared to controls for all rat subgroups that received both forms of curcumin. In group 4, long-acting curcumin derivative exhibited more significant potentiation of intracavernosal pressure as compared to control and to the pure curcumin. Water-soluble long-acting curcumin derivative could mediate erectile function via upregulating cavernous tissue cGMP. © 2009 International Society for Sexual Medicine.

Gas hydrate inhibition by perturbation of liquid water structure

Science.gov (United States)

Sa, Jeong-Hoon; Kwak, Gye-Hoon; Han, Kunwoo; Ahn, Docheon; Lee, Kun-Hong

2015-06-01

Natural gas hydrates are icy crystalline materials that contain hydrocarbons, which are the primary energy source for this civilization. The abundance of naturally occurring gas hydrates leads to a growing interest in exploitation. Despite their potential as energy resources and in industrial applications, there is insufficient understanding of hydrate kinetics, which hinders the utilization of these invaluable resources. Perturbation of liquid water structure by solutes has been proposed to be a key process in hydrate inhibition, but this hypothesis remains unproven. Here, we report the direct observation of the perturbation of the liquid water structure induced by amino acids using polarized Raman spectroscopy, and its influence on gas hydrate nucleation and growth kinetics. Amino acids with hydrophilic and/or electrically charged side chains disrupted the water structure and thus provided effective hydrate inhibition. The strong correlation between the extent of perturbation by amino acids and their inhibition performance constitutes convincing evidence for the perturbation inhibition mechanism. The present findings bring the practical applications of gas hydrates significantly closer, and provide a new perspective on the freezing and melting phenomena of naturally occurring gas hydrates.

Redefining the modular organization of the core Mediator complex.

Science.gov (United States)

Wang, Xuejuan; Sun, Qianqian; Ding, Zhenrui; Ji, Jinhua; Wang, Jianye; Kong, Xiao; Yang, Jianghong; Cai, Gang

2014-07-01

The Mediator complex plays an essential role in the regulation of eukaryotic transcription. The Saccharomyces cerevisiae core Mediator comprises 21 subunits, which are organized into Head, Middle and Tail modules. Previously, the Head module was assigned to a distinct dense domain at the base, and the Middle and Tail modules were identified to form a tight structure above the Head module, which apparently contradicted findings from many biochemical and functional studies. Here, we compared the structures of the core Mediator and its subcomplexes, especially the first 3D structure of the Head + Middle modules, which permitted an unambiguous assignment of the three modules. Furthermore, nanogold labeling pinpointing four Mediator subunits from different modules conclusively validated the modular assignment, in which the Head and Middle modules fold back on one another and form the upper portion of the core Mediator, while the Tail module forms a distinct dense domain at the base. The new modular model of the core Mediator has reconciled the previous inconsistencies between the structurally and functionally defined Mediator modules. Collectively, these analyses completely redefine the modular organization of the core Mediator, which allow us to integrate the structural and functional information into a coherent mechanism for the Mediator's modularity and regulation in transcription initiation.

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

Energy Technology Data Exchange (ETDEWEB)

Yoo, Soohaeng; Xantheas, Sotiris S.

2017-06-08

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

Characterisation of fluid-structure interaction for water impact of composite panels

Directory of Open Access Journals (Sweden)

M Battley

2016-09-01

Full Text Available Hydrodynamic loads can be very significant for high performance marine vessels. Water impact of panels, known as "slamming", typically generates high magnitude short duration pressure pulses that move across the structure. In the case of compliant panels there can be significant coupling between the pressures and the structural responses. While there has been significant development of numerical methods to simulate this type of fluid-structure interaction there is only very limited experimental data available for validation of the simulation approaches. This paper describes an experimental study of sandwich composite panels subjected to water slamming impacts. The results demonstrate that compliant panels subjected to water slamming impacts experience different pressures than rigid panels, and have different structural responses than predicted by traditional uniform pressure based analysis approaches. The study also characterizes the significant effects that the dimensions of pressure transducers and data acquisition sampling rates have on the measured pressures.

Effect of dye structure and redox mediators on anaerobic azo and anthraquinone dye reduction

Directory of Open Access Journals (Sweden)

Mayara Carantino Costa

2012-01-01

Full Text Available We investigated the biological decolourisation of dyes with different molecular structures. The kinetic constant values (k1 achieved with azo dye Reactive Red 120 were 7.6 and 10.1 times higher in the presence of RM (redox mediators AQDS and riboflavin, respectively, than the assays lacking RM. The kinetic constant achieved with the azo dye Congo Red was 42 times higher than that obtained with the anthraquinone dye Reactive Blue 4. The effect of RM on dye reduction was more evident for azo dyes resistant to reductive processes, and ineffective for anthraquinone dyes because of the structural stability of the latter.

Diffusion under water-saturated conditions in PFA/OPC-based structural concrete

International Nuclear Information System (INIS)

Harris, A.W.; Nickerson, A.K.

1990-05-01

A substantial proportion of the volume of the UK radioactive waste repository is likely to be composed of materials based on hydraulic cements. This includes the structural components, which are likely to be manufactured from concrete. The mass transport characteristics of dissolved species for a typical structural concrete, based on a mixture of pulverised fuel ash and ordinary Portland cement, have been measured in a water-saturated condition. Both the water permeability and the diffusion parameters (for caesium, strontium and iodide ion and tritiated water diffusion) are low compared to values obtained for other structural concretes. The intrinsic diffusion coefficients for iodide and caesium ions are in the range 2-5x10 -14 m 2 s -1 . There is no evidence of significant sorption of any of the diffusants studied. (author)

Death receptor and mitochondria-mediated hepatocyte apoptosis underlies liver dysfunction in rats exposed to organic pollutants from drinking water.

Science.gov (United States)

Yang, Guanghong; Zhou, Zhiwei; Cen, Yanli; Gui, Xiaolin; Zeng, Qibing; Ao, Yunxia; Li, Qian; Wang, Shiran; Li, Jun; Zhang, Aihua

2015-01-01

Persistent organic pollutants in drinking water impose a substantial risk to the health of human beings, but the evidence for liver toxic effect and the underlying mechanism is scarce. This study aimed to examine the liver toxicity and elucidate the molecular mechanism of organic pollutants in drinking water in normal human liver cell line L02 cells and rats. The data showed that organic extraction from drinking water remarkably impaired rat liver function, evident from the increase in the serum level of alanine aminotransferase, aspartate aminotransferase, and cholinesterase, and decrease in the serum level of total protein and albumin. Organic extraction dose-dependently induced apoptotic cell death in rat liver and L02 cells. Administration of rats with organic extraction promoted death receptor signaling pathway through the increase in gene and protein expression level of Fas and FasL. Treatment of rats with organic extraction also induced mitochondria-mediated apoptosis via increasing the expression level of proapoptotic protein, Bax, but decreasing the expression level of antiapoptotic protein, Bcl-2, resulting in an upregulation of cytochrome c and activation of caspase cascade at both transcriptional and post-transcriptional levels. Moreover, organic extraction enhanced rat liver glutathione S-transferases activity and reactive oxygen species generation, and upregulated aryl hydrocarbon receptor and glutathione S-transferase A1 at both transcriptional and translational levels. Collectively, the results indicate that organic extraction from drinking water impairs liver function, with the involvement of death receptor and mitochondria-mediated apoptosis in rats. The results provide evidence and molecular mechanisms for organic pollutants in drinking water-induced liver dysfunction, which may help prevent and treat organic extraction-induced liver injury.

Death receptor and mitochondria-mediated hepatocyte apoptosis underlies liver dysfunction in rats exposed to organic pollutants from drinking water

Science.gov (United States)

Yang, Guanghong; Zhou, Zhiwei; Cen, Yanli; Gui, Xiaolin; Zeng, Qibing; Ao, Yunxia; Li, Qian; Wang, Shiran; Li, Jun; Zhang, Aihua

2015-01-01

Persistent organic pollutants in drinking water impose a substantial risk to the health of human beings, but the evidence for liver toxic effect and the underlying mechanism is scarce. This study aimed to examine the liver toxicity and elucidate the molecular mechanism of organic pollutants in drinking water in normal human liver cell line L02 cells and rats. The data showed that organic extraction from drinking water remarkably impaired rat liver function, evident from the increase in the serum level of alanine aminotransferase, aspartate aminotransferase, and cholinesterase, and decrease in the serum level of total protein and albumin. Organic extraction dose-dependently induced apoptotic cell death in rat liver and L02 cells. Administration of rats with organic extraction promoted death receptor signaling pathway through the increase in gene and protein expression level of Fas and FasL. Treatment of rats with organic extraction also induced mitochondria-mediated apoptosis via increasing the expression level of proapoptotic protein, Bax, but decreasing the expression level of antiapoptotic protein, Bcl-2, resulting in an upregulation of cytochrome c and activation of caspase cascade at both transcriptional and post-transcriptional levels. Moreover, organic extraction enhanced rat liver glutathione S-transferases activity and reactive oxygen species generation, and upregulated aryl hydrocarbon receptor and glutathione S-transferase A1 at both transcriptional and translational levels. Collectively, the results indicate that organic extraction from drinking water impairs liver function, with the involvement of death receptor and mitochondria-mediated apoptosis in rats. The results provide evidence and molecular mechanisms for organic pollutants in drinking water-induced liver dysfunction, which may help prevent and treat organic extraction-induced liver injury. PMID:26316710

Crystal structure mediates mode of cell death in TiO2 nanotoxicity

International Nuclear Information System (INIS)

Braydich-Stolle, Laura K.; Schaeublin, Nicole M.; Murdock, Richard C.; Jiang, Jingkun; Biswas, Pratim; Schlager, John J.; Hussain, Saber M.

2009-01-01

Certain properties that nanoparticles possess differentiate them from their bulk counterparts, and these characteristics must be evaluated prior to nanoparticle studies and include: size, shape, dispersion, physical and chemical properties, surface area, and surface chemistry. Early nanotoxicity studies evaluating TiO 2 have yielded conflicting data which identify either size or crystal structure as the mediating property for nano-TiO 2 toxicity. However, it is important to note that none of these studies examined size with the crystal structure composition controlled for or examined crystal structure while controlling the nanoparticle size. The goal of this study was to evaluate the role of size and crystal structure in TiO 2 nanotoxicity while controlling for as many other nanoproperties as possible using the HEL-30 mouse keratinocyte cell line as a model for dermal exposure. In the size-dependent studies, all the nanoparticles are 100% anatase, and aggregate sizes were determined in order to take into account the effect of agglomeration on size-dependent toxicity. In addition, varying crystal structures were assessed while the size of the nanoparticles was controlled. We were able to identify that both size and crystal structure contribute to cytotoxicity and that the mechanism of cell death varies based on crystal structure. The 100% anatase TiO 2 nanoparticles, regardless of size, induced cell necrosis, while the rutile TiO 2 nanoparticles initiated apoptosis through formation of reactive oxygen species (ROS).

Structure of steam water mixture spray

International Nuclear Information System (INIS)

Mitsuhashi, Yuki; Mizutani, Hiroya; Sanada, Toshiyuki; Saito, Takayuki

2008-01-01

The flow structure of steam and water mixture spray is studied both numerically and experimentally. The velocity and pressure profiles of the single phase flow are calculated using numerical methods. Using calculated flow fields, the droplet behavior is predicted by the one-way interaction model. This numerical analysis clarifies that the droplets are still accelerated after they are sprayed from the nozzle. In the experiments, the spray of the mixture is observed by using ultra high-speed video camera, and the velocity field is measured by using PIV technique. Along with this PIV velocity field measurement, the velocities and diameters of droplets are measured by phase Doppler anemometry. Furthermore, mixing process of steam and water, and atomization process of liquid film are observed through the transparent nozzle. The high-speed photography observation reveals that the flow inside the nozzle forms the annular flow and the most of the liquid film is atomized at the nozzle outlet. Finally, the optimum method of processing mixture of steam and water is proposed. (author)

Mathematical Model to Predict the Permeability of Water Transport in Concrete Structure

OpenAIRE

Solomon Ndubuisi Eluozo

2013-01-01

Mathematical model to predict the permeability of water transport in concrete has been established, the model is to monitor the rate of water transport in concrete structure. The process of this water transport is based on the constituent in the mixture of concrete. Permeability established a relation on the influence of the micropores on the constituent that made of concrete, the method of concrete placement determine the rate of permeability deposition in concrete structure, permeability es...

Target specific proteochemometric model development for BACE1 - protein flexibility and structural water are critical in virtual screening.

Science.gov (United States)

Manoharan, Prabu; Chennoju, Kiranmai; Ghoshal, Nanda

2015-07-01

BACE1 is an attractive target in Alzheimer's disease (AD) treatment. A rational drug design effort for the inhibition of BACE1 is actively pursued by researchers in both academic and pharmaceutical industries. This continued effort led to the steady accumulation of BACE1 crystal structures, co-complexed with different classes of inhibitors. This wealth of information is used in this study to develop target specific proteochemometric models and these models are exploited for predicting the prospective BACE1 inhibitors. The models developed in this study have performed excellently in predicting the computationally generated poses, separately obtained from single and ensemble docking approaches. The simple protein-ligand contact (SPLC) model outperforms other sophisticated high end models, in virtual screening performance, developed during this study. In an attempt to account for BACE1 protein active site flexibility information in predictive models, we included the change in the area of solvent accessible surface and the change in the volume of solvent accessible surface in our models. The ensemble and single receptor docking results obtained from this study indicate that the structural water mediated interactions improve the virtual screening results. Also, these waters are essential for recapitulating bioactive conformation during docking study. The proteochemometric models developed in this study can be used for the prediction of BACE1 inhibitors, during the early stage of AD drug discovery.

[Mediator processes in the brain structures in the late periods after external and combined exposure to ionizing radiation].

Science.gov (United States)

Taĭts, M Iu; Dudina, T V; Kandybo, T S; Elkina, A I

1990-01-01

In experiments with mature Wistar male rats it was shown that X-radiation of 12.9 mCi/kg and the combined effect of X-rays and 131I of 6.5 mCi/kg changed the rate of mediator processes in the structures responsible for the hypothalamic function regulation. At remote times (6 months) following irradiation differences were observed in the discoordination of mediator interrelations associated with the peculiarities of the indirect effect of external and combined irradiation implemented via endocrine mechanism system.

Climate mediates the effects of disturbance on ant assemblage structure

Science.gov (United States)

Gibb, Heloise; Sanders, Nathan J.; Dunn, Robert R.; Watson, Simon; Photakis, Manoli; Abril, Silvia; Andersen, Alan N.; Angulo, Elena; Armbrecht, Inge; Arnan, Xavier; Baccaro, Fabricio B.; Bishop, Tom R.; Boulay, Raphael; Castracani, Cristina; Del Toro, Israel; Delsinne, Thibaut; Diaz, Mireia; Donoso, David A.; Enríquez, Martha L.; Fayle, Tom M.; Feener, Donald H.; Fitzpatrick, Matthew C.; Gómez, Crisanto; Grasso, Donato A.; Groc, Sarah; Heterick, Brian; Hoffmann, Benjamin D.; Lach, Lori; Lattke, John; Leponce, Maurice; Lessard, Jean-Philippe; Longino, John; Lucky, Andrea; Majer, Jonathan; Menke, Sean B.; Mezger, Dirk; Mori, Alessandra; Munyai, Thinandavha C.; Paknia, Omid; Pearce-Duvet, Jessica; Pfeiffer, Martin; Philpott, Stacy M.; de Souza, Jorge L. P.; Tista, Melanie; Vasconcelos, Heraldo L.; Vonshak, Merav; Parr, Catherine L.

2015-01-01

Many studies have focused on the impacts of climate change on biological assemblages, yet little is known about how climate interacts with other major anthropogenic influences on biodiversity, such as habitat disturbance. Using a unique global database of 1128 local ant assemblages, we examined whether climate mediates the effects of habitat disturbance on assemblage structure at a global scale. Species richness and evenness were associated positively with temperature, and negatively with disturbance. However, the interaction among temperature, precipitation and disturbance shaped species richness and evenness. The effect was manifested through a failure of species richness to increase substantially with temperature in transformed habitats at low precipitation. At low precipitation levels, evenness increased with temperature in undisturbed sites, peaked at medium temperatures in disturbed sites and remained low in transformed sites. In warmer climates with lower rainfall, the effects of increasing disturbance on species richness and evenness were akin to decreases in temperature of up to 9°C. Anthropogenic disturbance and ongoing climate change may interact in complicated ways to shape the structure of assemblages, with hot, arid environments likely to be at greatest risk. PMID:25994675

Seismic evaluation of a cooling water reservoir facility including fluid-structure and soil-structure interaction effects

International Nuclear Information System (INIS)

Kabir, A.F.; Maryak, M.E.

1991-01-01

Seismic analyses and structural evaluations were performed for a cooling water reservoir of a nuclear reactor facility. The horizontal input seismic motion was the NRC Reg. guide 1.60 spectrum shape anchored at 0.20g zero period acceleration. Vertical input was taken as two-thirds of the horizontal input. Soil structure interaction and hydrodynamic effects were addressed in the seismic analyses. Uncertainties in the soil properties were accounted for by considering three soil profiles. Two 2-dimensional SSI models and a 3-dimensional static model. Representing different areas of the reservoir structures were developed and analyzed to obtain seismic forces and moments, and accelerations at various locations. The results included in this paper indicated that both hydrodynamic and soil-structure interaction effects are significant contributors to the seismic responses of the water-retaining walls of the reservoir

Radical O-O coupling reaction in diferrate-mediated water oxidation studied using multireference wave function theory.

Science.gov (United States)

Kurashige, Yuki; Saitow, Masaaki; Chalupský, Jakub; Yanai, Takeshi

2014-06-28

The O-O (oxygen-oxygen) bond formation is widely recognized as a key step of the catalytic reaction of dioxygen evolution from water. Recently, the water oxidation catalyzed by potassium ferrate (K2FeO4) was investigated on the basis of experimental kinetic isotope effect analysis assisted by density functional calculations, revealing the intramolecular oxo-coupling mechanism within a di-iron(vi) intermediate, or diferrate [Sarma et al., J. Am. Chem. Soc., 2012, 134, 15371]. Here, we report a detailed examination of this diferrate-mediated O-O bond formation using scalable multireference electronic structure theory. High-dimensional correlated many-electron wave functions beyond the one-electron picture were computed using the ab initio density matrix renormalization group (DMRG) method along the O-O bond formation pathway. The necessity of using large active space arises from the description of complex electronic interactions and varying redox states both associated with two-center antiferromagnetic multivalent iron-oxo coupling. Dynamic correlation effects on top of the active space DMRG wave functions were additively accounted for by complete active space second-order perturbation (CASPT2) and multireference configuration interaction (MRCI) based methods, which were recently introduced by our group. These multireference methods were capable of handling the double shell effects in the extended active space treatment. The calculations with an active space of 36 electrons in 32 orbitals, which is far over conventional limitation, provide a quantitatively reliable prediction of potential energy profiles and confirmed the viability of the direct oxo coupling. The bonding nature of Fe-O and dual bonding character of O-O are discussed using natural orbitals.

Fluid-structure interaction with pipe-wall viscoelasticity during water hammer

NARCIS (Netherlands)

Keramat, A.; Tijsseling, A.S.; Hou, Q.; Ahmadi, A.

2011-01-01

Fluid-structure interaction (FSI) due to water hammer in a pipeline which has viscoelastic wall behaviour is studied. Appropriate governing equations are derived and numerically solved. In the numerical implementation of the hydraulic and structural equations, viscoelasticity is incorporated using

Fluid-structure interaction with pipe-wall viscoelasticity during water hammer

NARCIS (Netherlands)

Keramat, A.; Tijsseling, A.S.; Hou, Q.; Ahmadi, A.

2012-01-01

Fluid–structure interaction (FSI) due to water hammer in a pipeline which has viscoelastic wall behaviour is studied. Appropriate governing equations are derived and numerically solved. In the numerical implementation of the hydraulic and structural equations, viscoelasticity is incorporated using

[Crystallographic evaluation of structural changes in water].

Science.gov (United States)

Farashchuk, N F; Rakhmanin, Yu A; Savostikova, O N; Telenkova, O G

2014-01-01

The study of the structural state of tap water that has been stored for two days in the packaging materials of various type and in different conditions, was performed with the use of crystallographic method for the investigation of liquids based on a special approach for dehydration of the drop, which is a fixed thin "slice" of the examines liquid. Most organized crystallographic pattern was shown to observe in a drop of water after treatment Bioptron lamp (content of liquid-crystal associates (LCA)--6.90 ± 0.23), and stored in a silver vessel (content LCA--6.28 ± 0.17), and the least organized, almost amorphous precipitate is formed in a drop of water stored in plastic containers (content LCA--2.92 ± 0.15%). Basing on the obtained results, it can be concluded that the crystallographic method can be used for the identification of qualitative changes occurring in liquid water under the influence of various physical factors, for the identification of the rationality of the use of hereafter sophisticated quantitative techniques.

Structural mediation on polycation nanoparticles by sulfadiazine to enhance DNA transfection efficiency and reduce toxicity.

Science.gov (United States)

Long, Xingwen; Zhang, Zhihui; Han, Shangcong; Tang, Minjie; Zhou, Junhui; Zhang, Jianhua; Xue, Zhenyi; Li, Yan; Zhang, Rongxin; Deng, Liandong; Dong, Anjie

2015-04-15

Reducing the toxicity while maintaining high transfection efficiency is an important issue for cationic polymers as gene carriers in clinical application. In this paper, a new zwitterionic copolymer, polycaprolactone-g-poly(dimethylaminoethyl methyacrylate-co-sulfadiazine methacrylate) (PC-SDZ) with unique pH-sensitivity, was designed and prepared. The incorporation of sulfadiazine into poly(dimethylaminoethyl methacrylate) (PDMAEMA) chains successfully mediates the surface properties including compacter shell structure, lower density of positive charges, stronger proton buffer capability, and enhanced hydrophobicity, which lead to reduction in toxicity and enhancements in stability, cellular uptake, endosome escape, and transfection efficiency for the PC-SDZ2 nanoparticles (NPs)/DNA complexes. Excellent transfection efficiency at the optimal N/P ratio of 10 was observed for PC-SDZ2 NPs/DNA complexes, which was higher than that of the commercial reagent-branched polyethylenimine (PEI). The cytotoxicity was evaluated by CCK8 measurement, and the results showed significant reduction in cytotoxicity even at high concentration of complexes after sulfadiazine modification. Therefore, this work may demonstrate a new way of structural mediation of cationic polymer carriers for gene delivery with high efficiency and low toxicity.

Hydrate phase equilibrium and structure for (methane + ethane + tetrahydrofuran + water) system

International Nuclear Information System (INIS)

Sun Changyu; Chen Guangjin; Zhang Lingwei

2010-01-01

The separation of methane and ethane through forming hydrate is a possible choice in natural gas, oil processing, or ethylene producing. The hydrate formation conditions of five groups of (methane + ethane) binary gas mixtures in the presence of 0.06 mole fraction tetrahydrofuran (THF) in water were obtained at temperatures ranging from (277.7 to 288.2) K. In most cases, the presence of THF in water can lower the hydrate formation pressure of (methane + ethane) remarkably. However, when the composition of ethane is as high as 0.832, it is more difficult to form hydrate than without THF system. Phase equilibrium model for hydrates containing THF was developed based on a two-step hydrate formation mechanism. The structure of hydrates formed from (methane + ethane + THF + water) system was also determined by Raman spectroscopy. When THF concentration in initial aqueous solution was only 0.06 mole fraction, the coexistence of structure I hydrate dominated by ethane and structure II hydrate dominated by THF in the hydrate sample was clearly demonstrated by Raman spectroscopic data. On the contrary, only structure II hydrate existed in the hydrate sample formed from (methane + ethane + THF + water) system when THF concentration in initial aqueous solution was increased to 0.10 mole fraction. It indicated that higher THF concentration inhibited the formation of structure I hydrate dominated by ethane and therefore lowered the trapping of ethane in hydrate. It implies a very promising method to increase the separation efficiency of methane and ethane.

Experimental Observation of Bulk Liquid Water Structure in ``No Man's Land''

Science.gov (United States)

Sellberg, Jonas; McQueen, Trevor; Huang, Congcong; Loh, Duane; Laksmono, Hartawan; Sierra, Raymond; Hampton, Christina; Starodub, Dmitri; Deponte, Daniel; Martin, Andrew; Barty, Anton; Wikfeldt, Thor; Schlesinger, Daniel; Pettersson, Lars; Beye, Martin; Nordlund, Dennis; Weiss, Thomas; Feldkamp, Jan; Caronna, Chiara; Seibert, Marvin; Messerschmidt, Marc; Williams, Garth; Boutet, Sebastien; Bogan, Michael; Nilsson, Anders

2013-03-01

Experiments on pure bulk water below about 235 K have so far been difficult: water crystallization occurs very rapidly below the homogeneous nucleation temperature of 232 K and above 160 K, leading to a ``no man's land'' devoid of experimental results regarding the structure. Here, we demonstrate a new, general experimental approach to study the structure of liquid states at supercooled conditions below their limit of homogeneous nucleation. We use femtosecond x-ray pulses generated by the LCLS x-ray laser to probe evaporatively cooled droplets of supercooled bulk water and find experimental evidence for the existence of metastable bulk liquid water down to temperatures of 223 K in the previously largely unexplored ``no man's land''. We acknoweledge NSF (CHE-0809324), Office of Basic Energy Sciences, and the Swedish Research Council for financial support.

Hemi-fused structure mediates and controls fusion and fission in live cells.

Science.gov (United States)

Zhao, Wei-Dong; Hamid, Edaeni; Shin, Wonchul; Wen, Peter J; Krystofiak, Evan S; Villarreal, Seth A; Chiang, Hsueh-Cheng; Kachar, Bechara; Wu, Ling-Gang

2016-06-23

Membrane fusion and fission are vital for eukaryotic life. For three decades, it has been proposed that fusion is mediated by fusion between the proximal leaflets of two bilayers (hemi-fusion) to produce a hemi-fused structure, followed by fusion between the distal leaflets, whereas fission is via hemi-fission, which also produces a hemi-fused structure, followed by full fission. This hypothesis remained unsupported owing to the lack of observation of hemi-fusion or hemi-fission in live cells. A competing fusion hypothesis involving protein-lined pore formation has also been proposed. Here we report the observation of a hemi-fused Ω-shaped structure in live neuroendocrine chromaffin cells and pancreatic β-cells, visualized using confocal and super-resolution stimulated emission depletion microscopy. This structure is generated from fusion pore opening or closure (fission) at the plasma membrane. Unexpectedly, the transition to full fusion or fission is determined by competition between fusion and calcium/dynamin-dependent fission mechanisms, and is notably slow (seconds to tens of seconds) in a substantial fraction of the events. These results provide key missing evidence in support of the hemi-fusion and hemi-fission hypothesis in live cells, and reveal the hemi-fused intermediate as a key structure controlling fusion and fission, as fusion and fission mechanisms compete to determine the transition to fusion or fission.

Peroxidase-mediated polymerization of 1-naphthol: impact of solution pH and ionic strength.

Science.gov (United States)

Bhandari, Alok; Xu, Fangxiang; Koch, David E; Hunter, Robert P

2009-01-01

Peroxidase-mediated oxidation has been proposed as a treatment method for naphthol-contaminated water. However, the impact of solution chemistry on naphthol polymerization and removal has not been documented. This research investigated the impact of pH and ionic strength on peroxidase-mediated removal of 1-naphthol in completely mixed batch reactors. The impact of hydrogen peroxide to 1-naphthol ratio and activity of horseradish peroxidase was also studied. Size exclusion chromatography was used to estimate the molecular weight distribution of oligomeric products, and liquid chromatography/mass spectrometry was used to estimate product structure. Naphthol transformation decreased with ionic strength, and substrate removal was lowest at neutral pHs. Solution pH influenced the size and the composition of the oligomeric products. An equimolar ratio of H(2)O(2):naphthol was sufficient for optimal naphthol removal. Polymerization products included naphthoquinones and oligomers derived from two, three, and four naphthol molecules. Our results illustrate the importance of water chemistry when considering a peroxidase-based approach for treatment of naphthol-contaminated waters.

Uncovering molecular structural mechanisms of signaling mediated by the prion protein

International Nuclear Information System (INIS)

Romano, Sebastian A.; Linden, Rafael; Silva, Jerson L.; Foguel, Debora

2009-01-01

The glycosyl phosphatidylinositol (GPI) - anchored prion protein (PrP c ), usually associated with neurodegenerative diseases, modulates various cellular responses and may scaffold multiprotein cell surface signaling complexes. Engagement of PrP c with the secretable cochaperone hop/STI 1 induces neurotrophic transmembrane signals through unknown molecular mechanisms. We addressed whether interaction of Pr P c and hop STI 1 entails structural rearrangements relevant for signaling. Circular dichroism and fluorescence spectroscopy showed that PrP c :hop/STI 1 interaction triggers loss of PrP helical structures, involving at least a perturbation of the Pr P c 143-153 beta-helix. Novel SAXS models revealed a significant C-terminal compaction of hop/STI 1 when bound to PrP c . Differing from a recent dimeric model of human hop/STI 1, both size exclusion chromatography and SAXS data support a monomeric form of free murine hop/STI 1. Changes in the Pr P c 143-153 beta-helix may engage the transmembrane signaling protein laminin receptor precursor and neural cell adhesion molecule, both of which bind that domain of Pr P c , and further ligands may be engaged by the tertiary structural changes of hop/STI 1. These reciprocal structural modifications indicate a versatile mechanism for signaling mediated by Pr P c :hop/STI 1 interaction, consistent with the hypothesis that Pr P c scaffolds multiprotein signaling complexes at the cell surface. (author)

Uncovering molecular structural mechanisms of signaling mediated by the prion protein

Energy Technology Data Exchange (ETDEWEB)

Romano, Sebastian A.; Linden, Rafael [Universidade Federal do Rio de Janeiro (IBCCF/UFRl), RJ (Brazil). Inst. de Biofisica Carlos Chagas Filho; Cordeiro, Yraima; Rocha e Lima, Luis M.T. da [Universidade Federal do Rio de Janeiro (FF/UFRl), RJ (Brazil). Fac. de Farmacia; Lopes, Marilene H. [Instituto Ludwig de Pesquisa de Cancer, Sao Paulo, SP (Brazil); Silva, Jerson L.; Foguel, Debora [Universidade Federal do Rio de Janeiro (IBqM/UFRl), RJ (Brazil). Inst. de Bioquimica Medica

2009-07-01

The glycosyl phosphatidylinositol (GPI) - anchored prion protein (PrP{sup c}), usually associated with neurodegenerative diseases, modulates various cellular responses and may scaffold multiprotein cell surface signaling complexes. Engagement of PrP{sup c} with the secretable cochaperone hop/STI 1 induces neurotrophic transmembrane signals through unknown molecular mechanisms. We addressed whether interaction of Pr P{sup c} and hop STI 1 entails structural rearrangements relevant for signaling. Circular dichroism and fluorescence spectroscopy showed that PrP{sup c}:hop/STI 1 interaction triggers loss of PrP helical structures, involving at least a perturbation of the Pr P{sup c}{sub 143-153} beta-helix. Novel SAXS models revealed a significant C-terminal compaction of hop/STI 1 when bound to PrP{sup c}. Differing from a recent dimeric model of human hop/STI 1, both size exclusion chromatography and SAXS data support a monomeric form of free murine hop/STI 1. Changes in the Pr P{sup c}{sub 143-153} beta-helix may engage the transmembrane signaling protein laminin receptor precursor and neural cell adhesion molecule, both of which bind that domain of Pr P{sup c}, and further ligands may be engaged by the tertiary structural changes of hop/STI 1. These reciprocal structural modifications indicate a versatile mechanism for signaling mediated by Pr P{sup c}:hop/STI 1 interaction, consistent with the hypothesis that Pr P{sup c} scaffolds multiprotein signaling complexes at the cell surface. (author)

Drinking water to reduce alcohol craving? A randomized controlled study on the impact of ghrelin in mediating the effects of forced water intake in alcohol addiction.

Science.gov (United States)

Koopmann, Anne; Lippmann, Katharina; Schuster, Rilana; Reinhard, Iris; Bach, Patrick; Weil, Georg; Rietschel, Marcella; Witt, Stephanie H; Wiedemann, Klaus; Kiefer, Falk

2017-11-01

Recent data suggest that ghrelin is involved in the pathophysiology of alcohol use disorders, affecting alcohol self-administration and craving. Gastric ghrelin secretion is reduced by stomach distension. We now tested the hypothesis whether the clinically well-known effects of high-volume water intake on craving reduction in alcoholism is mediated by acute changes in ghrelin secretion. In this randomized human laboratory study, we included 23 alcohol-dependent male inpatient subjects who underwent alcohol cue exposure. Participants of the intervention group drank 1000ml of mineral water within 10min directly thereafter, compared to the participants of the control group who did not. Craving and plasma concentrations of acetylated ghrelin were measured ten times during the 120min following the alcohol cue exposure session. In the intervention group, a significant decrease in acetylated ghrelin in plasma compared to the control group was observed. This decrease was correlated to a reduction in patients' subjective level of craving. In the control group, no decrease of acetylated ghrelin in plasma and no association between alcohol craving and changes in plasma concentrations of acetylated ghrelin were observed. Our results present new evidence that the modulation in the ghrelin system by oral water intake mediates the effects of volume intake with craving reduction in alcohol use disorders. Hence, in addition to pharmacological interventions with ghrelin antagonists, the reduction of physiological ghrelin secretion might be a target for future interventions in the treatment of alcohol craving. Copyright © 2017 Elsevier Ltd. All rights reserved.

Subunit architecture and functional modular rearrangements of the transcriptional mediator complex.

Science.gov (United States)

Tsai, Kuang-Lei; Tomomori-Sato, Chieri; Sato, Shigeo; Conaway, Ronald C; Conaway, Joan W; Asturias, Francisco J

2014-06-05

The multisubunit Mediator, comprising ∼30 distinct proteins, plays an essential role in gene expression regulation by acting as a bridge between DNA-binding transcription factors and the RNA polymerase II (RNAPII) transcription machinery. Efforts to uncover the Mediator mechanism have been hindered by a poor understanding of its structure, subunit organization, and conformational rearrangements. By overcoming biochemical and image analysis hurdles, we obtained accurate EM structures of yeast and human Mediators. Subunit localization experiments, docking of partial X-ray structures, and biochemical analyses resulted in comprehensive mapping of yeast Mediator subunits and a complete reinterpretation of our previous Mediator organization model. Large-scale Mediator rearrangements depend on changes at the interfaces between previously described Mediator modules, which appear to be facilitated by factors conducive to transcription initiation. Conservation across eukaryotes of Mediator structure, subunit organization, and RNA polymerase II interaction suggest conservation of fundamental aspects of the Mediator mechanism. Copyright © 2014 Elsevier Inc. All rights reserved.

Structure and Dynamics of Urea/Water Mixtures Investigated by Vibrational Spectroscopy and Molecular Dynamics Simulation

Science.gov (United States)

Carr, J. K.; Buchanan, L. E.; Schmidt, J. R.; Zanni, M. T.; Skinner, J. L.

2013-01-01

Urea/water is an archetypical “biological” mixture, and is especially well known for its relevance to protein thermodynamics, as urea acts as a protein denaturant at high concentration. This behavior has given rise to an extended debate concerning urea’s influence on water structure. Based on a variety of methods and of definitions of water structure, urea has been variously described as a structure-breaker, a structure-maker, or as remarkably neutral towards water. Because of its sensitivity to microscopic structure and dynamics, vibrational spectroscopy can help resolve these debates. We report experimental and theoretical spectroscopic results for the OD stretch of HOD/H2O/urea mixtures (linear IR, 2DIR, and pump-probe anisotropy decay) and for the CO stretch of urea-D4/D2O mixtures (linear IR only). Theoretical results are obtained using existing approaches for water, and a modification of a frequency map developed for acetamide. All absorption spectra are remarkably insensitive to urea concentration, consistent with the idea that urea only very weakly perturbs water structure. Both this work and experiments by Rezus and Bakker, however, show that water’s rotational dynamics are slowed down by urea. Analysis of the simulations casts doubt on the suggestion that urea immobilizes particular doubly hydrogen bonded water molecules. PMID:23841646

Biotechnologies based on simple and structured superlight water for use in biopharmaceutical and biocosmetic field

International Nuclear Information System (INIS)

Manzatu, I.; Olariu, L.; Rusu, M.; Zamfir, S.

2000-01-01

S.C. Biotehnos S.A. has developed studies to obtain structured aqueous solutions to find biotechnologies that were patented both in this country and abroad. An increasing interest concerning the action of superlight water on biological systems as well as the investigation of possibility of incorporating this type of water in pharmaceutical and cosmetic products encouraged research upon the processes of structuring the deuterium depleted water to establish non-conventional modern biotechnologies. Thus, physico-chemical parameters of interest (pH-value, conductivity, redox potential) were determined for the superlight water systems resulting from structuration process. Also, these studies have dealt with the effects of superlight water and structured aqueous solutions upon cellular breeding, studies of major importance in cell physiology

Thermodynamic and structural signatures of water-driven methane-methane attraction in coarse-grained mW water.

Science.gov (United States)

Song, Bin; Molinero, Valeria

2013-08-07

Hydrophobic interactions are responsible for water-driven processes such as protein folding and self-assembly of biomolecules. Microscopic theories and molecular simulations have been used to study association of a pair of methanes in water, the paradigmatic example of hydrophobic attraction, and determined that entropy is the driving force for the association of the methane pair, while the enthalpy disfavors it. An open question is to which extent coarse-grained water models can still produce correct thermodynamic and structural signatures of hydrophobic interaction. In this work, we investigate the hydrophobic interaction between a methane pair in water at temperatures from 260 to 340 K through molecular dynamics simulations with the coarse-grained monatomic water model mW. We find that the coarse-grained model correctly represents the free energy of association of the methane pair, the temperature dependence of free energy, and the positive change in entropy and enthalpy upon association. We investigate the relationship between thermodynamic signatures and structural order of water through the analysis of the spatial distribution of the density, energy, and tetrahedral order parameter Qt of water. The simulations reveal an enhancement of tetrahedral order in the region between the first and second hydration shells of the methane molecules. The increase in tetrahedral order, however, is far from what would be expected for a clathrate-like or ice-like shell around the solutes. This work shows that the mW water model reproduces the key signatures of hydrophobic interaction without long ranged electrostatics or the need to be re-parameterized for different thermodynamic states. These characteristics, and its hundred-fold increase in efficiency with respect to atomistic models, make mW a promising water model for studying water-driven hydrophobic processes in more complex systems.

Thermomechanical finite element analysis of hot water boiler structure

Directory of Open Access Journals (Sweden)

Živković Dragoljub S.

2012-01-01

Full Text Available The paper presents an application of the Finite Elements Method for stress and strain analysis of the hot water boiler structure. The aim of the research was to investigate the influence of the boiler scale on the thermal stresses and strains of the structure of hot water boilers. Results show that maximum thermal stresses appear in the zone of the pipe carrying wall of the first reversing chamber. This indicates that the most critical part of the boiler are weld spots of the smoke pipes and pipe carrying plate, which in the case of significant scale deposits can lead to cracks in the welds and water leakage from the boiler. The nonlinear effects were taken into account by defining the bilinear isotropic hardening model for all boiler elements. Temperature dependency was defined for all relevant material properties, i. e. isotropic coefficient of thermal expansion, Young’s modulus, and isotropic thermal conductivity. The verification of the FEA model was performed by comparing the measured deformations of the hot water boiler with the simulation results. As a reference object, a Viessmann - Vitomax 200 HW boiler was used, with the installed power of 18.2 MW. CAD modeling was done within the Autodesk Inventor, and stress and strain analysis was performed in the ANSYS Software.

Analysis of water hammer-structure interaction in piping system for a loss of coolant accident in primary loop of pressurized water reactor

International Nuclear Information System (INIS)

Zhang Xiwen; Yang Jinglong; He Feng; Wang Xuefang

2000-01-01

The conventional analysis of water hammer and dynamics response of structure in piping system is divided into two parts, and the interaction between them is neglected. The mechanism of fluid-structure interaction under the double-end break pipe in piping system is analyzed. Using the characteristics method, the numerical simulation of water hammer-structure interaction in piping system is completed based on 14 parameters and 14 partial differential equations of fluid-piping cell. The calculated results for a loss of coolant accident (LOCA) in primary loop of pressurized water reactor show that the waveform and values of pressure and force with time in piping system are different from that of non-interaction between water hammer and structure in piping system, and the former is less than the later

Implication of Crystal Water Molecules in Inhibitor Binding at ALR2 Active Site

Directory of Open Access Journals (Sweden)

Hymavati

2012-01-01

Full Text Available Water molecules play a crucial role in mediating the interaction between a ligand and a macromolecule. The solvent environment around such biomolecule controls their structure and plays important role in protein-ligand interactions. An understanding of the nature and role of these water molecules in the active site of a protein could greatly increase the efficiency of rational drug design approaches. We have performed the comparative crystal structure analysis of aldose reductase to understand the role of crystal water in protein-ligand interaction. Molecular dynamics simulation has shown the versatile nature of water molecules in bridge H bonding during interaction. Occupancy and life time of water molecules depend on the type of cocrystallized ligand present in the structure. The information may be useful in rational approach to customize the ligand, and thereby longer occupancy and life time for bridge H-bonding.

Structural Insights into Triglyceride Storage Mediated by Fat Storage-Inducing Transmembrane (FIT) Protein 2

Science.gov (United States)

Gross, David A.; Snapp, Erik L.; Silver, David L.

2010-01-01

Fat storage-Inducing Transmembrane proteins 1 & 2 (FIT1/FITM1 and FIT2/FITM2) belong to a unique family of evolutionarily conserved proteins localized to the endoplasmic reticulum that are involved in triglyceride lipid droplet formation. FIT proteins have been shown to mediate the partitioning of cellular triglyceride into lipid droplets, but not triglyceride biosynthesis. FIT proteins do not share primary sequence homology with known proteins and no structural information is available to inform on the mechanism by which FIT proteins function. Here, we present the experimentally-solved topological models for FIT1 and FIT2 using N-glycosylation site mapping and indirect immunofluorescence techniques. These methods indicate that both proteins have six-transmembrane-domains with both N- and C-termini localized to the cytosol. Utilizing this model for structure-function analysis, we identified and characterized a gain-of-function mutant of FIT2 (FLL(157-9)AAA) in transmembrane domain 4 that markedly augmented the total number and mean size of lipid droplets. Using limited-trypsin proteolysis we determined that the FLL(157-9)AAA mutant has enhanced trypsin cleavage at K86 relative to wild-type FIT2, indicating a conformational change. Taken together, these studies indicate that FIT2 is a 6 transmembrane domain-containing protein whose conformation likely regulates its activity in mediating lipid droplet formation. PMID:20520733

Structural insights into triglyceride storage mediated by fat storage-inducing transmembrane (FIT protein 2.

Directory of Open Access Journals (Sweden)

David A Gross

2010-05-01

Full Text Available Fat storage-Inducing Transmembrane proteins 1 & 2 (FIT1/FITM1 and FIT2/FITM2 belong to a unique family of evolutionarily conserved proteins localized to the endoplasmic reticulum that are involved in triglyceride lipid droplet formation. FIT proteins have been shown to mediate the partitioning of cellular triglyceride into lipid droplets, but not triglyceride biosynthesis. FIT proteins do not share primary sequence homology with known proteins and no structural information is available to inform on the mechanism by which FIT proteins function. Here, we present the experimentally-solved topological models for FIT1 and FIT2 using N-glycosylation site mapping and indirect immunofluorescence techniques. These methods indicate that both proteins have six-transmembrane-domains with both N- and C-termini localized to the cytosol. Utilizing this model for structure-function analysis, we identified and characterized a gain-of-function mutant of FIT2 (FLL(157-9AAA in transmembrane domain 4 that markedly augmented the total number and mean size of lipid droplets. Using limited-trypsin proteolysis we determined that the FLL(157-9AAA mutant has enhanced trypsin cleavage at K86 relative to wild-type FIT2, indicating a conformational change. Taken together, these studies indicate that FIT2 is a 6 transmembrane domain-containing protein whose conformation likely regulates its activity in mediating lipid droplet formation.

Structure and Dynamics in Formamide-(H2O)3: A Water Pentamer Analogue.

Science.gov (United States)

Blanco, Susana; Pinacho, Pablo; López, Juan Carlos

2017-12-21

Water self-association dominates the formation of microsolvated molecular clusters which may give rise to complex structures resembling those of pure water clusters. We present a rotational study of the complex formamide-(H 2 O) 3 formed in a supersonic jet and several monosubstituted isotopologues. Formamide and water molecules form a four-body sequential cycle through N-H···O, O-H···O, and O-H···O═C hydrogen bonds, resulting in a chiral structure with a nonplanar skeleton that can be overlapped to that of water pentamer. The analysis of the 14 N-nucleus quadrupole coupling effects shows the depletion of the electron density of the N atom lone pair with respect to the bare formamide that affects the amide group C-N and C═O distances. The study of the observed tunneling doublets shows that formamide-(H 2 O) 3 follows a path to invert its structure driven by the flipping of water subunits and passing through successive nonplanar configurations, a motion reminiscent of the pseudorotation of water pentamer.

Structure of liquid water at high pressures and temperatures

CERN Document Server

Eggert, J H; Loubeyre, P

2002-01-01

We report quantitatively accurate structure-factor and radial-distribution-function measurements of liquid water in a diamond-anvil cell (DAC) using x-ray diffraction. During the analysis of our diffraction data, we found it possible (and necessary) to also determine the density. Thus, we believe we present the first-ever diffraction-based determination of a liquid structure factor and equation of state in a DAC experiment.

Quantitative structure activity relationship studies on the flavonoid mediated inhibition of multidrug resistance proteins 1 and 2

NARCIS (Netherlands)

Zanden, J.J. van; Wortelboer, H.M.; Bijlsma, S.; Punt, A.; Usta, M.; Bladeren, P.J.V.; Rietjens, I.M.C.M.; Cnubben, N.H.P.

2005-01-01

In the present study, the effects of a large series of flavonoids on multidrug resistance proteins (MRPs) were studied in MRP1 and MRP2 transfected MDCKII cells. The results were used to define the structural requirements of flavonoids necessary for potent inhibition of MRP1- and MRP2-mediated

Structural characterization of the exopolysaccharides from water kefir.

Science.gov (United States)

Fels, Lea; Jakob, Frank; Vogel, Rudi F; Wefers, Daniel

2018-06-01

Water kefir is a beverage which is produced by initiating fermentation of a fruit extract/sucrose solution with insoluble kefir grains. Exopolysaccharides that are formed from sucrose play a major role in the kefir grain formation, but the exopolysaccharides in the kefir beverage and the detailed structural composition of the whole kefir grains have not been studied yet. Therefore, kefir grains and the corresponding kefir beverage were analyzed for exopolysaccharides by multiple chromatographic approaches and two-dimensional NMR spectroscopy. Furthermore, different fractionation techniques were applied to obtain further information about the exopolysaccharides. The exopolysaccharide-fraction of the investigated kefir beverage was predominantly composed of O3- and O2-branched dextrans as well as lower amounts of levans. The insoluble dextrans from the kefir grains were mostly O3-branched and contained an elevated portion of 1,3-linked glucose units compared to the soluble dextrans. The structurally different exopolysaccharides in water kefir suggest the involvement of multiple bacteria. Copyright © 2018 Elsevier Ltd. All rights reserved.

Atomistic structure of cobalt-phosphate nanoparticles for catalytic water oxidation.

Science.gov (United States)

Hu, Xiao Liang; Piccinin, Simone; Laio, Alessandro; Fabris, Stefano

2012-12-21

Solar-driven water splitting is a key photochemical reaction that underpins the feasible and sustainable production of solar fuels. An amorphous cobalt-phosphate catalyst (Co-Pi) based on earth-abundant elements has been recently reported to efficiently promote water oxidation to protons and dioxygen, a main bottleneck for the overall process. The structure of this material remains largely unknown. We here exploit ab initio and classical atomistic simulations combined with metadynamics to build a realistic and statistically meaningful model of Co-Pi nanoparticles. We demonstrate the emergence and stability of molecular-size ordered crystallites in nanoparticles initially formed by a disordered Co-O network and phosphate groups. The stable crystallites consist of bis-oxo-bridged Co centers that assemble into layered structures (edge-sharing CoO(6) octahedra) as well as in corner- and face-sharing cubane units. These layered and cubane motifs coexist in the crystallites, which always incorporate disordered phosphate groups at the edges. Our computational nanoparticles, although limited in size to ~1 nm, can contain more than one crystallite and incorporate up to 18 Co centers in the cubane/layered structures. The crystallites are structurally stable up to high temperatures. We simulate the extended X-ray absorption fine structure (EXAFS) of our nanoparticles. Those containing several complete and incomplete cubane motifs-which are believed to be essential for the catalytic activity-display a very good agreement with the experimental EXAFS spectra of Co-Pi grains. We propose that the crystallites in our nanoparticles are reliable structural models of the Co-Pi catalyst surface. They will be useful to reveal the origin of the catalytic efficiency of these novel water-oxidation catalysts.

Interfacial Mechanism in Lithium-Sulfur Batteries: How Salts Mediate the Structure Evolution and Dynamics.

Science.gov (United States)

Lang, Shuang-Yan; Xiao, Rui-Juan; Gu, Lin; Guo, Yu-Guo; Wen, Rui; Wan, Li-Jun

2018-06-08

Lithium-sulfur batteries possess favorable potential for energy-storage applications due to their high specific capacity and the low cost of sulfur. Intensive understanding of the interfacial mechanism, especially the polysulfide formation and transformation under complex electrochemical environment, is crucial for the build-up of advanced batteries. Here we report the direct visualization of interfacial evolution and dynamic transformation of the sulfides mediated by the lithium salts via real-time atomic force microscopy monitoring inside a working battery. The observations indicate that the lithium salts influence the structures and processes of sulfide deposition/decomposition during discharge/charge. Moreover, the distinct ion interaction and diffusion in electrolytes manipulate the interfacial reactions determining the kinetics of the sulfide transformation. Our findings provide deep insights into surface dynamics of lithium-sulfur reactions revealing the salt-mediated mechanisms at nanoscale, which contribute to the profound understanding of the interfacial processes for the optimized design of lithium-sulfur batteries.

Soil-structure interaction Vol.3. Influence of ground water

Energy Technology Data Exchange (ETDEWEB)

Costantino, C J

1986-04-01

This study has been performed for the Nuclear Regulatory Commission (NRC) by the Structural Analysis Division of Brookhaven National Laboratory (BNL). The study was conducted during the fiscal year 1965 on the program entitled 'Benchmarking of Structural Engineering Problems' sponsored by NRC. The program considered three separate but complementary problems, each associated with the soil-structure interaction (551) phase of the seismic response analysis of nuclear plant facilities. The reports, all entitled Soil-Structure Interaction, are presented in three separate volumes, namely: Vol. 1 Influence of Layering by AJ Philippacopoulos, Vol. 2 Influence of Lift-Off by C.A. Miller, Vol. 3 Influence of Ground Water by C.J. Costantino. The two problems presented in Volumes 2 and 3 were conducted at the City University of New York (CUNY) under subcontract to BNL. This report, Volume 3 of the report, presents a summary of the first year's effort on the subject of the influence of foundation ground water on the SSI phenomenon. A finite element computer program was developed for the two-phased formulation of the combined soil-water problem. This formulation is based on the Biot dynamic equations of motion for both the solid and fluid phases of a typical soil. Frequency dependent interaction coefficients were generated for the two-dimensional plane problem of a rigid surface footing moving against a saturated linear soil. The results indicate that interaction coefficients are significantly modified as compared to the comparable values for a dry soil, particularly for the rocking mode of response. Calculations were made to study the impact of the modified interaction coefficients on the response of a typical nuclear reactor building. The amplification factors for a stick model placed atop a dry and saturated soil were computed. It was found that pore water caused the rocking response to decrease and translational response to increase over the frequency range of interest, as

Laccase/Mediator Systems: Their Reactivity toward Phenolic Lignin Structures.

Science.gov (United States)

Hilgers, Roelant; Vincken, Jean-Paul; Gruppen, Harry; Kabel, Mirjam A

2018-02-05

Laccase-mediator systems (LMS) have been widely studied for their capacity to oxidize the nonphenolic subunits of lignin (70-90% of the polymer). The phenolic subunits (10-30% of the polymer), which can also be oxidized without mediators, have received considerably less attention. Consequently, it remains unclear to what extent the presence of a mediator influences the reactions of the phenolic subunits of lignin. To get more insight in this, UHPLC-MS was used to study the reactions of a phenolic lignin dimer (GBG), initiated by a laccase from Trametes versicolor , alone or in combination with the mediators HBT and ABTS. The role of HBT was negligible, as its oxidation by laccase occurred slowly in comparison to that of GBG. Laccase and laccase/HBT oxidized GBG at a comparable rate, resulting in extensive polymerization of GBG. In contrast, laccase/ABTS converted GBG at a higher rate, as GBG was oxidized both directly by laccase but also by ABTS radical cations, which were rapidly formed by laccase. The laccase/ABTS system resulted in Cα oxidation of GBG and coupling of ABTS to GBG, rather than polymerization of GBG. Based on these results, we propose reaction pathways of phenolic lignin model compounds with laccase/HBT and laccase/ABTS.

An RNA secondary structure bias for non-homologous reverse transcriptase-mediated deletions in vivo

DEFF Research Database (Denmark)

Duch, Mogens; Carrasco, Maria L; Jespersen, Thomas

2004-01-01

Murine leukemia viruses harboring an internal ribosome entry site (IRES)-directed translational cassette are able to replicate, but undergo loss of heterologous sequences upon continued passage. While complete loss of heterologous sequences is favored when these are flanked by a direct repeat......, deletion mutants with junction sites within the heterologous cassette may also be retrieved, in particular from vectors without flanking repeats. Such deletion mutants were here used to investigate determinants of reverse transcriptase-mediated non-homologous recombination. Based upon previous structural...... result from template switching during first-strand cDNA synthesis and that the choice of acceptor sites for non-homologous recombination are guided by non-paired regions. Our results may have implications for recombination events taking place within structured regions of retroviral RNA genomes...

Understanding Mediation Support

OpenAIRE

Lanz, David; Pring, Jamie; von Burg, Corinne; Zeller, Mathias

2017-01-01

Recent decades have witnessed increasing institutionalization of mediation support through the establishment of mediation support structures (MSS) within foreign ministries and secretariats of multilateral organizations. This study sheds light on this trend and aims to better understand the emergence, design and development of different MSS. This study analyzes six MSS, namely those established in the United Nations (UN), the Organization for Security and Co-operation in Europe (OSCE), the Eu...

Crystal structure mediates mode of cell death in TiO{sub 2} nanotoxicity

Energy Technology Data Exchange (ETDEWEB)

Braydich-Stolle, Laura K.; Schaeublin, Nicole M.; Murdock, Richard C. [Wright-Patterson AFB, Applied Biotechnology Branch, Human Effectiveness Directorate, Air Force Research Laboratory (United States); Jiang, Jingkun; Biswas, Pratim [Washington University in St. Louis, Department of Energy, Environmental, and Chemical Engineering (United States); Schlager, John J.; Hussain, Saber M., E-mail: Saber.Hussain@wpafb.af.mi [Wright-Patterson AFB, Applied Biotechnology Branch, Human Effectiveness Directorate, Air Force Research Laboratory (United States)

2009-08-15

Certain properties that nanoparticles possess differentiate them from their bulk counterparts, and these characteristics must be evaluated prior to nanoparticle studies and include: size, shape, dispersion, physical and chemical properties, surface area, and surface chemistry. Early nanotoxicity studies evaluating TiO{sub 2} have yielded conflicting data which identify either size or crystal structure as the mediating property for nano-TiO{sub 2} toxicity. However, it is important to note that none of these studies examined size with the crystal structure composition controlled for or examined crystal structure while controlling the nanoparticle size. The goal of this study was to evaluate the role of size and crystal structure in TiO{sub 2} nanotoxicity while controlling for as many other nanoproperties as possible using the HEL-30 mouse keratinocyte cell line as a model for dermal exposure. In the size-dependent studies, all the nanoparticles are 100% anatase, and aggregate sizes were determined in order to take into account the effect of agglomeration on size-dependent toxicity. In addition, varying crystal structures were assessed while the size of the nanoparticles was controlled. We were able to identify that both size and crystal structure contribute to cytotoxicity and that the mechanism of cell death varies based on crystal structure. The 100% anatase TiO{sub 2} nanoparticles, regardless of size, induced cell necrosis, while the rutile TiO{sub 2} nanoparticles initiated apoptosis through formation of reactive oxygen species (ROS).

IMPROVING STRUCTURAL INTEGRITY MONITORING CAPABILITY FOR WATER MAINS: COLLABORATION EFFORTS AND OPPORTUNITIES

Science.gov (United States)

The structural integrity of the approximately 1,000,000 miles of U.S. water mains is important to both immediate and long-term drinking water quality and availability. As pipes wear out, leaks and main breaks increase, as well as the associated occurrences of water loss and low-...

Role of solvent-mediated carbodiimide cross-linking in fabrication of electrospun gelatin nanofibrous membranes as ophthalmic biomaterials

International Nuclear Information System (INIS)

Chou, Shih-Feng; Luo, Li-Jyuan; Lai, Jui-Yang; Ma, David Hui-Kang

2017-01-01

Due to their ability to mimic the structure of extracellular matrix, electrospun gelatin nanofibers are promising cell scaffolding materials for tissue engineering applications. However, the hydrophilic gelatin molecules usually need stabilization before use in aqueous physiological environment. Considering that biomaterials cross-linked via film immersion technique may have a more homogeneous cross-linked structure than vapor phase cross-linking, this work aims to investigate the chemical modification of electrospun gelatin nanofibrous membranes by liquid phase carbodiimide in the presence of ethanol/water co-solvents with varying ethanol concentrations ranging from 80 to 99.5 vol%. The results of characterization showed that increasing water content in the binary reaction solvent system increases the extent of cross-linking of gelatin nanofibers, but simultaneously promotes the effect of biopolymer swelling and distortion in fiber mat structure. As compared to non-cross-linked counterparts, carbodiimide treated gelatin nanofibrous mats exhibited better thermal and biological stability where the shrinkage temperature and resistance to enzymatic degradation varied in response to ethanol/water solvent composition-mediated generation of cross-links. Irrespective of their cross-linking density, all studied membrane samples did not induce any responses in ocular epithelial cell cultures derived from cornea, lens, and retina. Unlike many other cross-linking agents and/or methods (e.g., excessive vapor phase cross-linking) that may pose a risk of toxicity, our study demonstrated that these nanofibrous materials are well tolerated by anterior segment tissues. These findings also indicate the safety of using ethanol/water co-solvents for chemical cross-linking of gelatin to engineer nanofibrous materials with negligible biological effects. In summary, the present results suggest the importance of solvent-mediated carbodiimide cross-linking in modulating structure�

Role of solvent-mediated carbodiimide cross-linking in fabrication of electrospun gelatin nanofibrous membranes as ophthalmic biomaterials

Energy Technology Data Exchange (ETDEWEB)

Chou, Shih-Feng [Department of Mechanical Engineering, University of Texas at Tyler, Tyler, TX 75799 (United States); Luo, Li-Jyuan [Department of Chemical and Materials Engineering, Chang Gung University, Taoyuan 33302, Taiwan, ROC (China); Lai, Jui-Yang, E-mail: jylai@mail.cgu.edu.tw [Institute of Biochemical and Biomedical Engineering, Chang Gung University, Taoyuan 33302, Taiwan, ROC (China); Biomedical Engineering Research Center, Chang Gung University, Taoyuan 33302, Taiwan, ROC (China); Center for Tissue Engineering, Chang Gung Memorial Hospital, Taoyuan 33305, Taiwan, ROC (China); Department of Ophthalmology, Chang Gung Memorial Hospital, Taoyuan 33305, Taiwan, ROC (China); Department of Materials Engineering, Ming Chi University of Technology, New Taipei City 24301, Taiwan, ROC (China); Ma, David Hui-Kang [Center for Tissue Engineering, Chang Gung Memorial Hospital, Taoyuan 33305, Taiwan, ROC (China); Department of Ophthalmology, Chang Gung Memorial Hospital, Taoyuan 33305, Taiwan, ROC (China); Department of Chinese Medicine, Chang Gung University, Taoyuan 33302, Taiwan, ROC (China)

2017-02-01

Due to their ability to mimic the structure of extracellular matrix, electrospun gelatin nanofibers are promising cell scaffolding materials for tissue engineering applications. However, the hydrophilic gelatin molecules usually need stabilization before use in aqueous physiological environment. Considering that biomaterials cross-linked via film immersion technique may have a more homogeneous cross-linked structure than vapor phase cross-linking, this work aims to investigate the chemical modification of electrospun gelatin nanofibrous membranes by liquid phase carbodiimide in the presence of ethanol/water co-solvents with varying ethanol concentrations ranging from 80 to 99.5 vol%. The results of characterization showed that increasing water content in the binary reaction solvent system increases the extent of cross-linking of gelatin nanofibers, but simultaneously promotes the effect of biopolymer swelling and distortion in fiber mat structure. As compared to non-cross-linked counterparts, carbodiimide treated gelatin nanofibrous mats exhibited better thermal and biological stability where the shrinkage temperature and resistance to enzymatic degradation varied in response to ethanol/water solvent composition-mediated generation of cross-links. Irrespective of their cross-linking density, all studied membrane samples did not induce any responses in ocular epithelial cell cultures derived from cornea, lens, and retina. Unlike many other cross-linking agents and/or methods (e.g., excessive vapor phase cross-linking) that may pose a risk of toxicity, our study demonstrated that these nanofibrous materials are well tolerated by anterior segment tissues. These findings also indicate the safety of using ethanol/water co-solvents for chemical cross-linking of gelatin to engineer nanofibrous materials with negligible biological effects. In summary, the present results suggest the importance of solvent-mediated carbodiimide cross-linking in modulating structure�

Effect of Magnesium Oxide Nanoparticles on Water Glass Structure

Directory of Open Access Journals (Sweden)

Bobrowski A.

2012-09-01

Full Text Available An attempt has been made to determine the effect of an addition of colloidal suspensions of the nanoparticles of magnesium oxide on the structure of water glass, which is a binder for moulding and core sands. Nanoparticles of magnesium oxide MgO in propanol and ethanol were introduced in the same mass content (5wt.% and structural changes were determined by measurement of the FT-IR absorption spectra.

Regulation of Silk Material Structure by Temperature-Controlled Water Vapor Annealing

Science.gov (United States)

Hu, Xiao; Shmelev, Karen; Sun, Lin; Gil, Eun-Seok; Park, Sang-Hyug; Cebe, Peggy; Kaplan, David L.

2011-01-01

We present a simple and effective method to obtain refined control of the molecular structure of silk biomaterials through physical temperature-controlled water vapor annealing (TCWVA). The silk materials can be prepared with control of crystallinity, from a low content using conditions at 4°C (alpha-helix dominated silk I structure), to highest content of ~60% crystallinity at 100°C (beta-sheet dominated silk II structure). This new physical approach covers the range of structures previously reported to govern crystallization during the fabrication of silk materials, yet offers a simpler, green chemistry, approach with tight control of reproducibility. The transition kinetics, thermal, mechanical, and biodegradation properties of the silk films prepared at different temperatures were investigated and compared by Fourier transform infrared spectroscopy (FTIR), differential scanning calorimetry (DSC), uniaxial tensile studies, and enzymatic degradation studies. The results revealed that this new physical processing method accurately controls structure, in turn providing control of mechanical properties, thermal stability, enzyme degradation rate, and human mesenchymal stem cell interactions. The mechanistic basis for the control is through the temperature controlled regulation of water vapor, to control crystallization. Control of silk structure via TCWVA represents a significant improvement in the fabrication of silk-based biomaterials, where control of structure-property relationships is key to regulating material properties. This new approach to control crystallization also provides an entirely new green approach, avoiding common methods which use organic solvents (methanol, ethanol) or organic acids. The method described here for silk proteins would also be universal for many other structural proteins (and likely other biopolymers), where water controls chain interactions related to material properties. PMID:21425769

How Does Silicon Mediate Plant Water Uptake and Loss Under Water Deficiency?

Directory of Open Access Journals (Sweden)

Daoqian Chen

2018-03-01

Full Text Available In plants, water deficiency can result from a deficit of water from the soil, an obstacle to the uptake of water or the excess water loss; in these cases, the similar consequence is the limitation of plant growth and crop yield. Silicon (Si has been widely reported to alleviate the plant water status and water balance under variant stress conditions in both monocot and dicot plants, especially under drought and salt stresses. However, the underlying mechanism is unclear. In addition to the regulation of leaf transpiration, recently, Si application was found to be involved in the adjustment of root hydraulic conductance by up-regulating aquaporin gene expression and concentrating K in the xylem sap. Therefore, this review discusses the potential effects of Si on both leaf transpiration and root water absorption, especially focusing on how Si modulates the root hydraulic conductance. A growing number of studies support the conclusion that Si application improves plant water status by increasing root water uptake, rather than by decreasing their water loss under conditions of water deficiency. The enhancement of plant water uptake by Si is achievable through the activation of osmotic adjustment, improving aquaporin activity and increasing the root/shoot ratio. The underlying mechanisms of the Si on improving plant water uptake under water deficiency conditions are discussed.

AFRICAN-STYLE MEDIATION AND WESTERN-STYLE DIVORCE AND FAMILY MEDIATION: REFLECTIONS FOR THE SOUTH AFRICAN CONTEXT

Directory of Open Access Journals (Sweden)

AE Boniface

2012-12-01

Full Text Available Both Western-styled mediation and African-styled mediation are practised in South Africa. Each of these models is applied in specific social contexts. In this article a brief explanation of what is meant by the term divorce and family mediation is provided. Thereafter the principles and processes of both Western-styled divorce and family mediation and African-styled group mediation are explored. Attention is given to the roles of mediators in both of these models as well as the ubuntu-styled values found in African group mediation. In Africa, there is a tradition of family neighbourhood negotiation facilitated by elders and an attitude of togetherness in the spirit of humanhood. Both of these show a commitment to the community concerned and a comprehensive view of life. In Africa conflicts are viewed as non-isolated events and are viewed in their social contexts. Not only are consequences for the disputing parties taken into account but also consequences for others in their families. These methods can be found in present-day methods, which are either used independently of imported Western structures or used alternatively to such structures. In this article the concept of mediation circles, as currently found in Western-styled mediation are also covered. Additionally, the provisions of the Children’s Act 38 of 2005 referring to mediation as well as the provisions of the Child Justice Act 75 of 2008 and family group conferencing in the realm of restorative justice in South Africa are critiqued. It is suggested that divorce and family mediation can learn from the principles of restorative justice applied during family group conferencing as well as from African-styled group mediation.

Mannosyl Glycodendritic Structure Inhibits DC-SIGN-Mediated Ebola Virus Infection in cis and in trans

OpenAIRE

Lasala, Fátima; Arce, Eva; Otero, Joaquín R.; Rojo, Javier; Delgado, Rafael

2003-01-01

We have designed a glycodendritic structure, BH30sucMan, that blocks the interaction between dendritic cell-specific intercellular adhesion molecule 3-grabbing nonintegrin (DC-SIGN) and Ebola virus (EBOV) envelope. BH30sucMan inhibits DC-SIGN-mediated EBOV infection at nanomolar concentrations. BH30sucMan may counteract important steps of the infective process of EBOV and, potentially, of microorganisms shown to exploit DC-SIGN for cell entry and infection.

Mannosyl Glycodendritic Structure Inhibits DC-SIGN-Mediated Ebola Virus Infection in cis and in trans

Science.gov (United States)

Lasala, Fátima; Arce, Eva; Otero, Joaquín R.; Rojo, Javier; Delgado, Rafael

2003-01-01

We have designed a glycodendritic structure, BH30sucMan, that blocks the interaction between dendritic cell-specific intercellular adhesion molecule 3-grabbing nonintegrin (DC-SIGN) and Ebola virus (EBOV) envelope. BH30sucMan inhibits DC-SIGN-mediated EBOV infection at nanomolar concentrations. BH30sucMan may counteract important steps of the infective process of EBOV and, potentially, of microorganisms shown to exploit DC-SIGN for cell entry and infection. PMID:14638512

The effect of water content on the magnetic and structural properties of goethite

International Nuclear Information System (INIS)

Betancur, J.D.; Barrero, C.A.; Greneche, J.M.; Goya, G.F.

2004-01-01

We have studied the effect of water content on the magnetic and structural properties of goethite. For that purpose, four samples were prepared using two different hydrothermal methods, one of them is derived on the Fe(II) precursors and the other one from Fe(III) precursors. The samples were characterized by X-ray diffraction (XRD), TGA, BET, FTIR, Moessbauer spectrometry at RT, 77 and 4.2 K and ZFC and FC curves. The results suggest that the goethites from the Fe(II) precursors are less crystalline, have higher water contents and do not show magnetic ordered structure at RT in comparison to the goethites from the Fe(III) precursors. The goethites from the last systems exhibit good crystallinity, low water content and magnetic ordering at room temperature. Our results suggest that both structural and adsorbed water contents reduce the magnetic hyperfine field at 4.2 K. A linear correlation with regression coefficient of 0.91 between the saturation hyperfine field and both the structural hydroxyl content and the surface area could be derived

Mediated water electrolysis in biphasic systems.

Science.gov (United States)

Scanlon, Micheál D; Peljo, Pekka; Rivier, Lucie; Vrubel, Heron; Girault, Hubert H

2017-08-30

The concept of efficient electrolysis by linking photoelectrochemical biphasic H 2 evolution and water oxidation processes in the cathodic and anodic compartments of an H-cell, respectively, is introduced. Overpotentials at the cathode and anode are minimised by incorporating light-driven elements into both biphasic reactions. The concepts viability is demonstrated by electrochemical H 2 production from water splitting utilising a polarised water-organic interface in the cathodic compartment of a prototype H-cell. At the cathode the reduction of decamethylferrocenium cations ([Cp 2 *Fe (III) ] + ) to neutral decamethylferrocene (Cp 2 *Fe (II) ) in 1,2-dichloroethane (DCE) solvent takes place at the solid electrode/oil interface. This electron transfer process induces the ion transfer of a proton across the immiscible water/oil interface to maintain electroneutrality in the oil phase. The oil-solubilised proton immediately reacts with Cp 2 *Fe (II) to form the corresponding hydride species, [Cp 2 *Fe (IV) (H)] + . Subsequently, [Cp 2 *Fe (IV) (H)] + spontaneously undergoes a chemical reaction in the oil phase to evolve hydrogen gas (H 2 ) and regenerate [Cp 2 *Fe (III) ] + , whereupon this catalytic Electrochemical, Chemical, Chemical (ECC') cycle is repeated. During biphasic electrolysis, the stability and recyclability of the [Cp 2 *Fe (III) ] + /Cp 2 *Fe (II) redox couple were confirmed by chronoamperometric measurements and, furthermore, the steady-state concentration of [Cp 2 *Fe (III) ] + monitored in situ by UV/vis spectroscopy. Post-biphasic electrolysis, the presence of H 2 in the headspace of the cathodic compartment was established by sampling with gas chromatography. The rate of the biphasic hydrogen evolution reaction (HER) was enhanced by redox electrocatalysis in the presence of floating catalytic molybdenum carbide (Mo 2 C) microparticles at the immiscible water/oil interface. The use of a superhydrophobic organic electrolyte salt was critical to

Mediation –Voluntary or Mandatory Procedure

Directory of Open Access Journals (Sweden)

Angelica ROSU

2010-03-01

Full Text Available Part of modifications brought through 370/2009 Act to the 192/2006 Law concerning mediation and structure of mediator profession have been interpreted as establishing a preliminary mediation procedure before intimating the courts of law, in civil and commercial matters. This interpretation is in excess of operative legal provisions. Although the law in modified form stipulates the compulsoriness of judicial authorities and other jurisdictional bodies to inform the parties about the possibility and the dvantages of using mediation procedure and the obligation to guide the parties to resort at mediation, this circumstances does not affect the mediation particular voluntary nature.

Structured ecosystem-scale approach to marine water quality management

CSIR Research Space (South Africa)

Taljaard, Susan

2006-10-01

Full Text Available and implement environmental management programmes. A structured ecosystem-scale approach for the design and implementation of marine water quality management programmes developed by the CSIR (South Africa) in response to recent advances in policies...

Structure and Sequence Analyses of Clustered Protocadherins Reveal Antiparallel Interactions that Mediate Homophilic Specificity.

Science.gov (United States)

Nicoludis, John M; Lau, Sze-Yi; Schärfe, Charlotta P I; Marks, Debora S; Weihofen, Wilhelm A; Gaudet, Rachelle

2015-11-03

Clustered protocadherin (Pcdh) proteins mediate dendritic self-avoidance in neurons via specific homophilic interactions in their extracellular cadherin (EC) domains. We determined crystal structures of EC1-EC3, containing the homophilic specificity-determining region, of two mouse clustered Pcdh isoforms (PcdhγA1 and PcdhγC3) to investigate the nature of the homophilic interaction. Within the crystal lattices, we observe antiparallel interfaces consistent with a role in trans cell-cell contact. Antiparallel dimerization is supported by evolutionary correlations. Two interfaces, located primarily on EC2-EC3, involve distinctive clustered Pcdh structure and sequence motifs, lack predicted glycosylation sites, and contain residues highly conserved in orthologs but not paralogs, pointing toward their biological significance as homophilic interaction interfaces. These two interfaces are similar yet distinct, reflecting a possible difference in interaction architecture between clustered Pcdh subfamilies. These structures initiate a molecular understanding of clustered Pcdh assemblies that are required to produce functional neuronal networks. Copyright © 2015 Elsevier Ltd. All rights reserved.

The Mediator complex and transcription regulation

Science.gov (United States)

Poss, Zachary C.; Ebmeier, Christopher C.

2013-01-01

The Mediator complex is a multi-subunit assembly that appears to be required for regulating expression of most RNA polymerase II (pol II) transcripts, which include protein-coding and most non-coding RNA genes. Mediator and pol II function within the pre-initiation complex (PIC), which consists of Mediator, pol II, TFIIA, TFIIB, TFIID, TFIIE, TFIIF and TFIIH and is approximately 4.0 MDa in size. Mediator serves as a central scaffold within the PIC and helps regulate pol II activity in ways that remain poorly understood. Mediator is also generally targeted by sequence-specific, DNA-binding transcription factors (TFs) that work to control gene expression programs in response to developmental or environmental cues. At a basic level, Mediator functions by relaying signals from TFs directly to the pol II enzyme, thereby facilitating TF-dependent regulation of gene expression. Thus, Mediator is essential for converting biological inputs (communicated by TFs) to physiological responses (via changes in gene expression). In this review, we summarize an expansive body of research on the Mediator complex, with an emphasis on yeast and mammalian complexes. We focus on the basics that underlie Mediator function, such as its structure and subunit composition, and describe its broad regulatory influence on gene expression, ranging from chromatin architecture to transcription initiation and elongation, to mRNA processing. We also describe factors that influence Mediator structure and activity, including TFs, non-coding RNAs and the CDK8 module. PMID:24088064

Flow structure of steam-water mixed spray

International Nuclear Information System (INIS)

Sanada, Toshiyuki; Mitsuhashi, Yuki; Mizutani, Hiroya; Saito, Takayuki

2010-01-01

In this study, the flow structure of a steam-water mixed spray is studied both numerically and experimentally. The velocity and pressure profiles of single-phase flow are calculated using numerical methods. On the basis of the calculated flow fields, the droplet behavior is predicted by a one-way interaction model. This numerical analysis reveals that the droplets are accelerated even after they are sprayed from the nozzle. Experimentally, the mixed spray is observed using an ultra-high-speed video camera, and the velocity field is measured by using the oarticle image velocimetry (PIV) technique. Along with this PIV velocity field measurement, the velocities and diameters of droplets are measured by phase Doppler anemometry. Furthermore, the mixing process of steam and water and the atomization process of a liquid film are observed using a transparent nozzle. High-speed photography observations reveal that the flow inside the nozzle is annular flow and that most of the liquid film is atomized at the nozzle throat and nozzle outlet. Finally, the optimum mixing method for steam and water is determined.

Flow structure of steam-water mixed spray

Energy Technology Data Exchange (ETDEWEB)

Sanada, Toshiyuki, E-mail: ttsanad@ipc.shizuoka.ac.j [Department of Mechanical Engineering, Shizuoka University, 3-5-1 Johoku, Naka-ku, Hamamatsu 432-8561, Shizuoka (Japan); Mitsuhashi, Yuki; Mizutani, Hiroya; Saito, Takayuki [Department of Mechanical Engineering, Shizuoka University, 3-5-1 Johoku, Naka-ku, Hamamatsu 432-8561, Shizuoka (Japan)

2010-12-15

In this study, the flow structure of a steam-water mixed spray is studied both numerically and experimentally. The velocity and pressure profiles of single-phase flow are calculated using numerical methods. On the basis of the calculated flow fields, the droplet behavior is predicted by a one-way interaction model. This numerical analysis reveals that the droplets are accelerated even after they are sprayed from the nozzle. Experimentally, the mixed spray is observed using an ultra-high-speed video camera, and the velocity field is measured by using the oarticle image velocimetry (PIV) technique. Along with this PIV velocity field measurement, the velocities and diameters of droplets are measured by phase Doppler anemometry. Furthermore, the mixing process of steam and water and the atomization process of a liquid film are observed using a transparent nozzle. High-speed photography observations reveal that the flow inside the nozzle is annular flow and that most of the liquid film is atomized at the nozzle throat and nozzle outlet. Finally, the optimum mixing method for steam and water is determined.

Encapsulating fly ash and acidic process waste water in brick structure

International Nuclear Information System (INIS)

Koseoglu, K.; Polat, M.; Polat, H.

2010-01-01

Fly ash contains metals such as cadmium, iron, lead, aluminum and zinc in its structure in appreciable amounts. These metals can leach out into surface and ground waters if fly ash is not properly disposed of. A similar problem also exists for acidic process waste waters discharged by numerous industries. The purpose of this study was to utilize such wastes as additives in the production of construction quality bricks for the purpose of waste elimination. The bricks produced were subjected to flexural strength and water retention capacity tests along with heavy metal leaching experiments in order to determine the applicability of the procedure and the best possible recipes. This paper summarizes the results obtained in these tests along with the possible mechanisms involved in stabilizing the two wastes in the brick structure.

Structure of Mesozooplankton Communities in the Coastal Waters of Morocco

Science.gov (United States)

Lidvanov, V. V.; Grabko, O. G.; Kukuev, E. I.; Korolkova, T. G.

2018-03-01

Mero- and holoplanktonic organisms from 23 large taxa have been detected in the coastal waters of Morocco. Seven Cladocera species and 164 Copepoda species were identified. Copepod fauna mostly consisted of oceanic epipelagic widely tropical species, but the constant species group (frequency of occurrence over 50%) included neritic and neritic-oceanic widely tropical species. The neritic community that formed a biotopic association with coastal upwelling waters and the distant-neritic community associated with Canary Current waters were the two major communities detected. The former community was characterized by a high abundance and biomass (5700 ind./m3 and 260 mg/m3) and predominance of neritic species. The trophic structure was dominated by thin filter feeders, mixed-food consumers, and small grabbers; the species structure was dominated by Paracalanus indicus, Acartia clausi, and Oncaea curta; the indices of species diversity (3.07 bit/ind.) and evenness (0.63) were relatively low. The latter community was characterized by low abundance and biomass (1150 ind./m3 and 90 mg/m3); variable biotopic, trophic, and species structure; and higher Shannon indices (3.99 bit/ind.) and Pielou (0.75). Seasonal variation of the abundance of organisms was not detected in the communities. Anomalous mesozooplankton states were observed in summer 1998 and winter 1998-1999.

Dissecting water binding sites at protein-protein interfaces: a lesson from the atomic structures in the Protein Data Bank.

Science.gov (United States)

Mukherjee, Sunandan; Nithin, Chandran; Divakaruni, Yasaswi; Bahadur, Ranjit Prasad

2018-04-04

We dissect the protein-protein interfaces into water preservation (WP), water hydration (WH) and water dehydration (WD) sites by comparing the water-mediated hydrogen bonds (H-bond) in the bound and unbound states of the interacting subunits. Upon subunit complexation, if a H-bond between an interface water and a protein polar group is retained, we assign it as WP site; if it is lost, we assign it as WD site and if a new H-bond is created, we assign it as WH site. We find that the density of WD sites is highest followed by WH and WP sites except in antigen and (or) antibody complexes, where the density of WH sites is highest followed by WD and WP sites. Furthermore, we find that WP sites are the most conserved followed by WD and WH sites in all class of complexes except in antigen and (or) antibody complexes, where WD sites are the most conserved followed by WH and WP sites. A significant number of WP and WH sites are involved in water bridges that stabilize the subunit interactions. At WH sites, the residues involved in water bridges are significantly better conserved than the other residues. However, no such difference is observed at WP sites. Interestingly, WD sites are generally replaced with direct H-bonds upon subunit complexation. Significantly, we observe many water-mediated H-bonds remain preserved in spite of large conformational changes upon subunit complexation. These findings have implications in predicting and engineering water binding sites at protein-protein interfaces.

Structural properties of water around uncharged and charged carbon nanotubes

International Nuclear Information System (INIS)

Dezfoli, Amir Reza Ansari; Mehrabian, Mozaffar Ali; Rafsanjani, Hassan Hashemipour

2013-01-01

Studying the structural properties of water molecules around the carbon nanotubes is very important in a wide variety of carbon nanotubes applications. We studied the number of hydrogen bonds, oxygen and hydrogen density distributions, and water orientation around carbon nanotubes. The water density distribution for all carbon nanotubes was observed to have the same feature. In water-carbon nanotubes interface, a high-density region of water molecules exists around carbon nanotubes. The results reveal that the water orientation around carbon nanotubes is roughly dependent on carbon nanotubes surface charge. The water molecules in close distances to carbon nanotubes were found to make an HOH plane nearly perpendicular to the water-carbon nanotubes interface for carbon nanotubes with negative surface charge. For uncharged carbon nanotubes and carbon nanotubes with positive surface charge, the HOH plane was in tangential orientation with water-carbon nanotubes interface. There was also a significant reduction in hydrogen bond of water region around carbon nanotubes as compared with hydrogen bond in bulk water. This reduction was very obvious for carbon nanotubes with positive surface charge. In addition, the calculation of dynamic properties of water molecules in water-CNT interface revealed that there is a direct relation between the number of Hbonds and self-diffusion coefficient of water molecules

2012 Gordon Research Conference on Water and Aqueous Solutions, Final Progress Report

Energy Technology Data Exchange (ETDEWEB)

Ben-Amotz, Dor [Purdue Univ., West Lafayette, IN (United States)

2012-08-17

Understanding the fundamental principles governing the structure and dynamics of water - and particularly how water mediates chemical interactions and processes - continues to pose formidable challenges and yield abundant surprises. The focus of this Gordon Research Conference is on identifying key questions, describing emerging understandings, and unveiling surprising discoveries related to water and aqueous solutions. The talks and posters at this meeting will describe studies of water and its interactions with objects such as interfaces, channels, electrons, oils, ions, and proteins; probed using optical, electrical, and particle experiments, and described using classical, quantum, and multi-scale theories.

The geomorphic legacy of water and erosion control structures in a semiarid rangeland watershed

Science.gov (United States)

Nichols, Mary H.; Magirl, Christopher S.; Sayre, N.F.; Shaw, Jeremy R.

2018-01-01

Control over water supply and distribution is critical for agriculture in drylands where manipulating surface runoff often serves the dual purpose of erosion control. However, little is known of the geomorphic impacts and legacy effects of rangeland water manipulation infrastructure, especially if not maintained. This study investigated the geomorphic impacts of structures such as earthen berms, water control gates, and stock tanks, in a semiarid rangeland in the southwestern USA that is responding to both regional channel incision that was initiated over a century ago, and a more recent land use change that involved cattle removal and abandonment of structures. The functional condition of remnant structures was inventoried, mapped, and assessed using aerial imagery and lidar data. Headcut initiation, scour, and channel incision associated with compromised lateral channel berms, concrete water control structures, floodplain water spreader berms, and stock tanks were identified as threats to floodplains and associated habitat. Almost half of 27 identified lateral channel berms (48%) have been breached and 15% have experienced lateral scour; 18% of 218 shorter water spreader berms have been breached and 17% have experienced lateral scour. A relatively small number of 117 stock tanks (6%) are identified as structurally compromised based on analysis of aerial imagery, although many currently do not provide consistent water supplies. In some cases, the onset of localized disturbance is recent enough that opportunities for mitigation can be identified to alter the potentially damaging erosion trajectories that are ultimately driven by regional geomorphic instability. Understanding the effects of prior land use and remnant structures on channel and floodplain morphologic condition is critical because both current land management and future land use options are constrained by inherited land use legacy effects.

Ag(I)-mediated homo and hetero pairs of guanosine and cytidine: monitoring by circular dichroism spectroscopy.

Science.gov (United States)

Goncharova, Iryna

2014-01-24

Ag(I)-containing compounds are attractive as antibacterial and antifungal agents. The renewed interest in the application of silver(I) compounds has led to the need for detailed knowledge of the mechanism of their action. One of the possible ways is the coordination of Ag(I) to G-C pairs of DNA, where Ag(+) ions form Ag(I)-mediated base pairs and inhibit the transcription. Herein, a systematic chiroptical study on silver(I)-mediated homo and mixed pairs of the C-G complementary-base derivatives cytidine(C) and 5'-guanosine monophosphate(G) in water is presented. Ag(I)-mediated homo and hetero pairs of G and C and their self-assembled species were studied under two pH levels (7.0 and 10.0) by vibrational (VCD) and electronic circular dichroism(ECD). VCD was used for the first time in this field and showed itself to be a powerful method for obtaining specific structural information in solution. Based on results of the VCD experiments, the different geometries of the homo pairs were proposed under pH 7.0 and 10.0. ECD was used as a diagnostic tool to characterize the studied systems and as a contact point between the previously defined structures of the metal or proton mediated pairs of nucleobases and the systems studied here. On the basis of the obtained data, the formation of the self-assembled species of cytidine with a structure similar to the i-motif structure in DNA was proposed at pH 10.0. Copyright © 2013 Elsevier B.V. All rights reserved.

Histone modifications influence mediator interactions with chromatin

Science.gov (United States)

Zhu, Xuefeng; Zhang, Yongqiang; Bjornsdottir, Gudrun; Liu, Zhongle; Quan, Amy; Costanzo, Michael; Dávila López, Marcela; Westholm, Jakub Orzechowski; Ronne, Hans; Boone, Charles; Gustafsson, Claes M.; Myers, Lawrence C.

2011-01-01

The Mediator complex transmits activation signals from DNA bound transcription factors to the core transcription machinery. Genome wide localization studies have demonstrated that Mediator occupancy not only correlates with high levels of transcription, but that the complex also is present at transcriptionally silenced locations. We provide evidence that Mediator localization is guided by an interaction with histone tails, and that this interaction is regulated by their post-translational modifications. A quantitative, high-density genetic interaction map revealed links between Mediator components and factors affecting chromatin structure, especially histone deacetylases. Peptide binding assays demonstrated that pure wild-type Mediator forms stable complexes with the tails of Histone H3 and H4. These binding assays also showed Mediator—histone H4 peptide interactions are specifically inhibited by acetylation of the histone H4 lysine 16, a residue critical in transcriptional silencing. Finally, these findings were validated by tiling array analysis that revealed a broad correlation between Mediator and nucleosome occupancy in vivo, but a negative correlation between Mediator and nucleosomes acetylated at histone H4 lysine 16. Our studies show that chromatin structure and the acetylation state of histones are intimately connected to Mediator localization. PMID:21742760

Freely floating structures trapping time-harmonic water waves (revisited)

OpenAIRE

Kuznetsov, Nikolay; Motygin, Oleg

2014-01-01

We study the coupled small-amplitude motion of the mechanical system consisting of infinitely deep water and a structure immersed in it. The former is bounded above by a free surface, whereas the latter is formed by an arbitrary finite number of surface-piercing bodies floating freely. The mathematical model of time-harmonic motion is a spectral problem in which the frequency of oscillations serves as the spectral parameter. It is proved that there exist axisymmetric structures consisting of ...

Mediating and/or moderating roles of psychological empowerment.

Science.gov (United States)

Meng, Lina; Jin, Yi; Guo, Jiajia

2016-05-01

The purpose of this study was to explore the mediating and/or moderating effects of psychological empowerment in the relationship between structural empowerment and burnout among nurses in China. Burnout is prevalent among nurses. Previous studies have found that empowering organizational structures contribute to reduce nurses' burnout. However, little is known about the mediating or moderating role of psychological empowerment in the relationship between structural empowerment and burnout among nurses in China. A cross-sectional design was conducted. A total of 244 nurses participated in this study. The data were collected in March 2013. Multiple regressions were used to test the hypothesized models. Psychological empowerment was found to be a significant mediator of the relationship between structural empowerment and burnout (standardized β=-0.553, Sobel test: z=7.79, pmoderating effect of psychological empowerment in that relationship was not verified. Both structural and psychological empowerment negatively correlated with burnout. The psychological empowerment had a mediating effect on burnout. It is important for nurse managers to develop strategies to ensure that empowering structures are in place and to facilitate nurses' perception of psychological empowerment. Copyright © 2015 Elsevier Inc. All rights reserved.

Procedure for developing biological input for the design, location, or modification of water-intake structures

Energy Technology Data Exchange (ETDEWEB)

Neitzel, D.A.; McKenzie, D.H.

1981-12-01

To minimize adverse impact on aquatic ecosystems resulting from the operation of water intake structures, design engineers must have relevant information on the behavior, physiology and ecology of local fish and shellfish. Identification of stimulus/response relationships and the environmental factors that influence them is the first step in incorporating biological information in the design, location or modification of water intake structures. A procedure is presented in this document for providing biological input to engineers who are designing, locating or modifying a water intake structure. The authors discuss sources of stimuli at water intakes, historical approaches in assessing potential/actual impact and review biological information needed for intake design.

Roles of water in protein structure and function studied by molecular liquid theory.

Science.gov (United States)

Imai, Takashi

2009-01-01

The roles of water in the structure and function of proteins have not been completely elucidated. Although molecular simulation has been widely used for the investigation of protein structure and function, it is not always useful for elucidating the roles of water because the effect of water ranges from atomic to thermodynamic level. The three-dimensional reference interaction site model (3D-RISM) theory, which is a statistical-mechanical theory of molecular liquids, can yield the solvation structure at the atomic level and calculate the thermodynamic quantities from the intermolecular potentials. In the last few years, the author and coworkers have succeeded in applying the 3D-RISM theory to protein aqueous solution systems and demonstrated that the theory is useful for investigating the roles of water. This article reviews some of the recent applications and findings, which are concerned with molecular recognition by protein, protein folding, and the partial molar volume of protein which is related to the pressure effect on protein.

Structural Optimization of Triboelectric Nanogenerator for Harvesting Water Wave Energy.

Science.gov (United States)

Jiang, Tao; Zhang, Li Min; Chen, Xiangyu; Han, Chang Bao; Tang, Wei; Zhang, Chi; Xu, Liang; Wang, Zhong Lin

2015-12-22

Ocean waves are one of the most abundant energy sources on earth, but harvesting such energy is rather challenging due to various limitations of current technologies. Recently, networks formed by triboelectric nanogenerator (TENG) have been proposed as a promising technology for harvesting water wave energy. In this work, a basic unit for the TENG network was studied and optimized, which has a box structure composed of walls made of TENG composed of a wavy-structured Cu-Kapton-Cu film and two FEP thin films, with a metal ball enclosed inside. By combination of the theoretical calculations and experimental studies, the output performances of the TENG unit were investigated for various structural parameters, such as the size, mass, or number of the metal balls. From the viewpoint of theory, the output characteristics of TENG during its collision with the ball were numerically calculated by the finite element method and interpolation method, and there exists an optimum ball size or mass to reach maximized output power and electric energy. Moreover, the theoretical results were well verified by the experimental tests. The present work could provide guidance for structural optimization of wavy-structured TENGs for effectively harvesting water wave energy toward the dream of large-scale blue energy.

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.

Building Adaptive Capacity with the Delphi Method and Mediated Modeling for Water Quality and Climate Change Adaptation in Lake Champlain Basin

Science.gov (United States)

Coleman, S.; Hurley, S.; Koliba, C.; Zia, A.; Exler, S.

2014-12-01

Eutrophication and nutrient pollution of surface waters occur within complex governance, social, hydrologic and biophysical basin contexts. The pervasive and perennial nutrient pollution in Lake Champlain Basin, despite decades of efforts, exemplifies problems found across the world's surface waters. Stakeholders with diverse values, interests, and forms of explicit and tacit knowledge determine water quality impacts through land use, agricultural and water resource decisions. Uncertainty, ambiguity and dynamic feedback further complicate the ability to promote the continual provision of water quality and ecosystem services. Adaptive management of water resources and land use requires mechanisms to allow for learning and integration of new information over time. The transdisciplinary Research on Adaptation to Climate Change (RACC) team is working to build regional adaptive capacity in Lake Champlain Basin while studying and integrating governance, land use, hydrological, and biophysical systems to evaluate implications for adaptive management. The RACC team has engaged stakeholders through mediated modeling workshops, online forums, surveys, focus groups and interviews. In March 2014, CSS2CC.org, an interactive online forum to source and identify adaptive interventions from a group of stakeholders across sectors was launched. The forum, based on the Delphi Method, brings forward the collective wisdom of stakeholders and experts to identify potential interventions and governance designs in response to scientific uncertainty and ambiguity surrounding the effectiveness of any strategy, climate change impacts, and the social and natural systems governing water quality and eutrophication. A Mediated Modeling Workshop followed the forum in May 2014, where participants refined and identified plausible interventions under different governance, policy and resource scenarios. Results from the online forum and workshop can identify emerging consensus across scales and sectors

Water-mediated ionic interactions in protein structures

Indian Academy of Sciences (India)

oxygen atoms present in the N- and C-terminals of the protein chains were ... program HBPLUS (McDonald and Thornton 1999) to check for hydrogen bonds ..... a crucial role in the communication between the subunits. (Royer et al. 1996).

Benzyl Alcohol-Mediated Versatile Method to Fabricate Nonstoichiometric Metal Oxide Nanostructures.

Science.gov (United States)

Qamar, Mohammad; Adam, Alaaldin; Azad, Abdul-Majeed; Kim, Yong-Wah

2017-11-22

Nanostructured metal oxides with cationic or anionic deficiency find applications in a wide range of technological areas including the energy sector and environment. However, a facile route to prepare such materials in bulk with acceptable reproducibility is still lacking; many synthesis techniques are still only bench-top and cannot be easily scaled-up. Here, we report that the benzyl alcohol (BA)-mediated method is capable of producing a host of nanostructured metal oxides (MO x , where M = Ti, Zn, Ce, Sn, In, Ga, or Fe) with inherent nonstoichiometry. It employs multifunctional BA as a solvent, a reducing agent, and a structure-directing agent. Depending on the oxidation states of metal, elemental or nonstoichiometric oxide forms are obtained. Augmented photoelectrochemical oxidation of water under visible light by some of these nonstoichiometric oxides highlights the versatility of the BA-mediated synthesis protocol.

The structural and dynamic characteristics of a water-polimer high-speed jet

Directory of Open Access Journals (Sweden)

Андрій Володимирович Погребняк

2017-07-01

Full Text Available The aim is to study the structural and dynamic characteristics of the water-polymer jet, what is of decisive importance for understanding the nature of the abnormally high cutting ability. A complex study of the structure and dynamics of a water-polymer high-speed jet has been carried out. Analysis of the photographs of jets of aqueous PEO solution indicates that adding polyethylene oxide (PEO into water results in a significant increase in the initial sections of the water-polymer jet, which characterizes the quality of its formation, and leads to compactness due to a reduction of its diameter. The obtained experimental data made it possible to propose a relationship for determining the dimensionless value of the initial sections of jets of aqueous PEO solutions of different concentration and molecular mass of PEO, taking into account the real parameters of the jet forming head. Investigation of changes in the energy capabilities of water-polymer jets, which were estimated by the force of the jet impact on the steel obstacle, made it possible to establish the features of their dynamics. The obtained experimental data explain the nature of the change in the cutting properties of the water-polymer jet as a function of the distance between the surface of the material that is being cut and the cut of the nozzle. If the distance from the nozzle to the surface of the material is less than the size of the initial sections of the water-polymer jet, an increase in the diameter of the nozzle outlet hole will lead to a reduction in the depth of the cut. If, however, the distance from the nozzle to the surface of the material approaches or exceeds the size of the main part of the water-polymer jet, then the depth of the cut will increase with increasing diameter of the nozzle at a constant pressure. The use of structural and dynamic characteristics of water-polymer jets is substantiated when establishing rational parameters of equipment for water

Structural and dynamical properties of water confined between two hydrophilic surfaces

Energy Technology Data Exchange (ETDEWEB)

Di Napoli, Solange, E-mail: dinapoli@tandar.cnea.gov.a [Depto. de Fisica - CAC, Comision Nacional de Energia Atomica, Av. Gral Paz 1499, (1650) San Martin, Buenos Aires (Argentina); Consejo Nacional de Investigaciones Cientificas y Tecnicas (Argentina); Gamba, Zulema, E-mail: gamba@tandar.cnea.gov.a [Depto. de Fisica - CAC, Comision Nacional de Energia Atomica, Av. Gral Paz 1499, (1650) San Martin, Buenos Aires (Argentina)

2009-10-01

The properties of water in the vicinity of surfaces and under confinement have been extensively studied because of the relevance of a quantitative understanding of many processes that not only take place in biological systems, like cells, membranes and microemulsions, but also in many others such as confined water in rocks, ionic channels and interestellar matter. In this work we perform molecular dynamic calculations of the nanoscopic structure of TIP5P model water confined between two hydrophilic surfaces. We calculate the diffusion coefficients and the atomic density profile of water molecules and polar ions in the system as a function of the number of water molecules per amphiphilic (n{sub W}). We also study the dependence of the water layer thickness and the profiles of water dipole orientation with this parameter.

Structural and dynamical properties of water confined between two hydrophilic surfaces

International Nuclear Information System (INIS)

Di Napoli, Solange; Gamba, Zulema

2009-01-01

The properties of water in the vicinity of surfaces and under confinement have been extensively studied because of the relevance of a quantitative understanding of many processes that not only take place in biological systems, like cells, membranes and microemulsions, but also in many others such as confined water in rocks, ionic channels and interestellar matter. In this work we perform molecular dynamic calculations of the nanoscopic structure of TIP5P model water confined between two hydrophilic surfaces. We calculate the diffusion coefficients and the atomic density profile of water molecules and polar ions in the system as a function of the number of water molecules per amphiphilic (n W ). We also study the dependence of the water layer thickness and the profiles of water dipole orientation with this parameter.

Structural analysis on mutation residues and interfacial water molecules for human TIM disease understanding

Science.gov (United States)

2013-01-01

Background Human triosephosphate isomerase (HsTIM) deficiency is a genetic disease caused often by the pathogenic mutation E104D. This mutation, located at the side of an abnormally large cluster of water in the inter-subunit interface, reduces the thermostability of the enzyme. Why and how these water molecules are directly related to the excessive thermolability of the mutant have not been investigated in structural biology. Results This work compares the structure of the E104D mutant with its wild type counterparts. It is found that the water topology in the dimer interface of HsTIM is atypical, having a "wet-core-dry-rim" distribution with 16 water molecules tightly packed in a small deep region surrounded by 22 residues including GLU104. These water molecules are co-conserved with their surrounding residues in non-archaeal TIMs (dimers) but not conserved across archaeal TIMs (tetramers), indicating their importance in preserving the overall quaternary structure. As the structural permutation induced by the mutation is not significant, we hypothesize that the excessive thermolability of the E104D mutant is attributed to the easy propagation of atoms' flexibility from the surface into the core via the large cluster of water. It is indeed found that the B factor increment in the wet region is higher than other regions, and, more importantly, the B factor increment in the wet region is maintained in the deeply buried core. Molecular dynamics simulations revealed that for the mutant structure at normal temperature, a clear increase of the root-mean-square deviation is observed for the wet region contacting with the large cluster of interfacial water. Such increase is not observed for other interfacial regions or the whole protein. This clearly suggests that, in the E104D mutant, the large water cluster is responsible for the subunit interface flexibility and overall thermolability, and it ultimately leads to the deficiency of this enzyme. Conclusions Our study

Structural Equation Model of Smartphone Addiction Based on Adult Attachment Theory: Mediating Effects of Loneliness and Depression

OpenAIRE

EunYoung Kim, PhD; Inhyo Cho, PhD; Eun Joo Kim, PhD

2017-01-01

Purpose: This study investigated the mediating effects of loneliness and depression on the relationship between adult attachment and smartphone addiction in university students. Methods: A total of 200 university students participated in this study. The data was analysed using descriptive statistics, correlation analysis, and structural equation modeling. Results: There were significant positive relationships between attachment anxiety, loneliness, depression, and smartphone addiction. ...

Water linked 3D coordination polymers: Syntheses, structures and applications

Science.gov (United States)

Singh, Suryabhan; Bhim, Anupam

2016-12-01

Three new coordination polymers (CPs) based on Cd and Pb, [Cd(OBA)(μ-H2O)(H2O)]n1, [Pb(OBA)(μ-H2O)]n2 [where OBA=4,4'-Oxybis(benzoate)] and [Pb(SDBA)(H2O)]n.1/4DMF 3 (SDBA=4,4'-Sulfonyldibenzoate), have been synthesized and characterized. The single crystal structural studies reveal that CPs 1 and 2 have three dimensional structure. A water molecule bridges two metal centres which appears to the responsible for the dimensionality increase from 2D to 3D. Compound 3 has a supramolecular 3D structure involving water molecule and hydrogen bonds. A structural transformation is observed when 3 was heated at 100 °C or kept in methanol, forming [Pb(SDBA)]n4. Compound 4 is used as supporting matrix for palladium nanoparticles, PdNPs@4. The PdNPs@4 exhibits good catalytic activity toward the reduction of 4-nitrophenol (4-NP) to 4-aminophenol (4-AP) in the presence of NaBH4 at room temperature. Luminescence studies revealed that all CPs could be an effective sensor for nitroaromatic explosives.

A structured ecosystem-scale approach to marine water quality ...

African Journals Online (AJOL)

These, in turn, created the need for holistic and integrated frameworks within which to design and implement environmental management programmes. A structured ecosystem-scale approach for the design and implementation of marine water quality management programmes developed by the CSIR (South Africa) in ...

Comparison of water degradation of YBaCuO superconducting films made from different structures

International Nuclear Information System (INIS)

Chang, C.; Tsai, J.A.

1988-01-01

Immersion of YBaCuO superconducting films in water has shown a large difference in degradation between structures with and without silver. For the structures containing silver layers and depositing at a high temperature, superconducting films with zero resistance at 87 K remain superconductive at 77 K after 5 h immersion in water, with an increase in room-temperature film resistance by a factor of 4; the contact resistance remains low after 60 h of immersion, allowing the measurement at low temperatures. For the structures containing no silver and depositing at room temperature, the contact resistance rapidly increases with immersion times, making the measurement at 77 K difficult after 5 min of immersion. Changes in the sharpness of the superconductive transition, and structures of the films due to the water immersion are also compared

Sensory Hair Cells: An Introduction to Structure and Physiology.

Science.gov (United States)

McPherson, Duane R

2018-06-18

Sensory hair cells are specialized secondary sensory cells that mediate our senses of hearing, balance, linear acceleration, and angular acceleration (head rotation). In addition, hair cells in fish and amphibians mediate sensitivity to water movement through the lateral line system, and closely related electroreceptive cells mediate sensitivity to low-voltage electric fields in the aquatic environment of many fish species and several species of amphibian.Sensory hair cells share many structural and functional features across all vertebrate groups, while at the same time they are specialized for employment in a wide variety of sensory tasks. The complexity of hair cell structure is large, and the diversity of hair cell applications in sensory systems exceeds that seen for most, if not all, sensory cell types. The intent of this review is to summarize the more significant structural features and some of the more interesting and important physiological mechanisms that have been elucidated thus far. Outside vertebrates, hair cells are only known to exist in the coronal organ of tunicates. Electrical resonance, electromotility, and their exquisite mechanical sensitivity all contribute to the attractiveness of hair cells as a research subject.

Microscopic dynamics of water around unfolded structures of barstar at room temperature

Energy Technology Data Exchange (ETDEWEB)

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

2015-02-07

The breaking of the native structure of a protein and its influences on the dynamic response of the surrounding solvent is an important issue in protein folding. In this work, we have carried out atomistic molecular dynamics simulations to unfold the protein barstar at two different temperatures (400 K and 450 K). The two unfolded forms obtained at such high temperatures are further studied at room temperature to explore the effects of nonuniform unfolding of the protein secondary structures along two different pathways on the microscopic dynamical properties of the surface water molecules. It is demonstrated that though the structural transition of the protein in general results in less restricted water motions around its segments, but there are evidences of formation of new conformational motifs upon unfolding with increasingly confined environment around them, thereby resulting in further restricted water mobility in their hydration layers. Moreover, it is noticed that the effects of nonuniform unfolding of the protein segments on the relaxation times of the protein–water (PW) and the water–water (WW) hydrogen bonds are correlated with hindered hydration water motions. However, the kinetics of breaking and reformation of such hydrogen bonds are found to be influenced differently at the interface. It is observed that while the effects of unfolding on the PW hydrogen bond kinetics seem to be minimum, but the kinetics involving the WW hydrogen bonds around the protein segments exhibit noticeably heterogeneous characteristics. We believe that this is an important observation, which can provide valuable insights on the origin of heterogeneous influence of unfolding of a protein on the microscopic properties of its hydration water.

Highly efficient water-mediated approach to access benzazoles: metal catalyst and base-free synthesis of 2-substituted benzimidazoles, benzoxazoles, and benzothiazoles.

Science.gov (United States)

Bala, Manju; Verma, Praveen Kumar; Sharma, Deepika; Kumar, Neeraj; Singh, Bikram

2015-05-01

An efficient water-catalyzed method has been developed for the synthesis of 2-substituted benzimidazoles, benzoxazoles, and benzothiazoles in one step. The present method excludes the usage of toxic metal catalysts and bases to produce benzazoles in good to excellent yields. An efficient and versatile water-mediated method has been established for the synthesis of various 2-arylbenzazoles. The present protocol excludes the usage of any catalyst and additive provided excellent selectivities and yields with high functional group tolerance for the synthesis of 2-arylated benzimidazoles, benzoxazoles, and benzothiazoles. Benzazolones were also synthesized using similar reaction protocol.

Structure and dynamics in liquid water from x-ray absorption spectroscopy

International Nuclear Information System (INIS)

Wernet, Philippe

2009-01-01

Oxygen K-edge x-ray absorption spectra of water are discussed. The spectra of gas-phase water, liquid water and ice illustrate the sensitivity of oxygen K-edge x-ray absorption spectroscopy to hydrogen bonding in water. Transmission mode spectra of amorphous and crystalline ice are compared to x-ray Raman spectra of ice. The good agreement consolidates the experimental spectrum of crystalline ice and represents an incentive for theoretical calculations of the oxygen K-edge absorption spectrum of crystalline ice. Time-resolved infrared-pump and x-ray absorption probe results are finally discussed in the light of this structural interpretation.

Coplanar capacitance sensors for detecting water intrusion in composite structures

International Nuclear Information System (INIS)

Nassr, Amr A; El-Dakhakhni, Wael W; Ahmed, Wael H

2008-01-01

Composite materials are becoming more affordable and widely used for retrofitting, rehabilitating and repairing reinforced concrete structures designed and constructed under older specifications. However, the mechanical properties and long-term durability of composite materials may degrade severely in the presence of water intrusion. This study presents a new non-destructive evaluation (NDE) technique for detecting the water intrusion in composite structures by evaluating the dielectric properties of different composite system constituent materials. The variation in the dielectric signatures was employed to design a coplanar capacitance sensor with high sensitivity to detect such defects. An analytical model was used to study the effect of the sensor geometry on the output signal and to optimize sensor design. A finite element model was developed to validate analytical results and to evaluate other sensor design-related parameters. Experimental testing of a concrete specimen wrapped with composite laminate and containing a series of pre-induced water intrusion defects was conducted in order to validate the concept of the new technique. Experimental data showed excellent agreement with the finite element model predictions and confirmed sensor performance

Tempered Water Lower Port Connector Structural Analysis Verification

International Nuclear Information System (INIS)

CREA, B.A.

2000-01-01

Structural analysis of the lower port connection of the Tempered Water System of the Cold Vacuum Drying Facility was performed. Subsequent detailed design changes to enhance operability resulted in the need to re-evaluate the bases of the original analysis to verify its continued validity. This evaluation is contained in Appendix A of this report. The original evaluation is contained in Appendix B

Shear-stress-induced structural arrangement of water molecules in nanoscale Couette flow with slipping at wall boundary

International Nuclear Information System (INIS)

Lin, Jau-Wen

2014-01-01

This study investigated the structuring of water molecules in a nanoscale Couette flow with the upper plate subjected to lateral forces with various magnitudes and water slipping against a metal wall. It was found that when the upper plate is subjected to a force, the water body deforms into a parallelepiped. Water molecules in the channel are then gradually arranged into lattice positions, creating a layered structure. The structural arrangement of water molecules is caused by the water molecules accommodating themselves to the increase in energy under the application of a lateral force on the moving plate. The ordering arrangement of water molecules increases the rotational degree of freedom, allowing the molecules to increase their Coulomb potential energy through polar rotation that accounts for the energy input through the upper plate. With a force continuously applied to the upper plate, the water molecules in contact with the upper plate move forward until slip between the water and upper plate occurs. The relation between the structural arrangement of water molecules, slip at the wall, and the shear force is studied. The relation between the slip and the locking/unlocking of water molecules to metal atoms is also studied

Doing statistical mediation and moderation

CERN Document Server

Jose, Paul E

2013-01-01

Written in a friendly, conversational style, this book offers a hands-on approach to statistical mediation and moderation for both beginning researchers and those familiar with modeling. Starting with a gentle review of regression-based analysis, Paul Jose covers basic mediation and moderation techniques before moving on to advanced topics in multilevel modeling, structural equation modeling, and hybrid combinations, such as moderated mediation. User-friendly features include numerous graphs and carefully worked-through examples; ""Helpful Suggestions"" about procedures and pitfalls; ""Knowled

Palladium nanoparticles encapsulated in core-shell silica: A structured hydrogenation catalyst with enhanced activity for reduction of oxyanion water pollutants

KAUST Repository

Wang, Yin; Liu, Jinyong; Wang, Peng; Werth, Charles; Strathmann, Timothy J.

2014-01-01

Noble metal nanoparticles have been applied to mediate catalytic removal of toxic oxyanions and halogenated hydrocarbons in contaminated water using H2 as a clean and sustainable reductant. However, activity loss by nanoparticle aggregation and difficulty of nanoparticle recovery are two major challenges to widespread technology adoption. Herein, we report the synthesis of a core-shell-structured catalyst with encapsulated Pd nanoparticles and its enhanced catalytic activity in reduction of bromate (BrO3-), a regulated carcinogenic oxyanion produced during drinking water disinfection process, using 1 atm H2 at room temperature. The catalyst material consists of a nonporous silica core decorated with preformed octahedral Pd nanoparticles that were further encapsulated within an ordered mesoporous silica shell (i.e., SiO2@Pd@mSiO2). Well-defined mesopores (2.3 nm) provide a physical barrier to prevent Pd nanoparticle (6 nm) movement, aggregation, and detachment from the support into water. Compared to freely suspended Pd nanoparticles and SiO2@Pd, encapsulation in the mesoporous silica shell significantly enhanced Pd catalytic activity (by a factor of 10) under circumneutral pH conditions that are most relevant to water purification applications. Mechanistic investigation of material surface properties combined with Langmuir-Hinshelwood modeling of kinetic data suggest that mesoporous silica shell enhances activity by promoting BrO3- adsorption near the Pd active sites. The dual function of the mesoporous shell, enhancing Pd catalyst activity and preventing aggregation of active nanoparticles, suggests a promising general strategy of using metal nanoparticle catalysts for water purification and related aqueous-phase applications.

Palladium nanoparticles encapsulated in core-shell silica: A structured hydrogenation catalyst with enhanced activity for reduction of oxyanion water pollutants

KAUST Repository

Wang, Yin

2014-10-03

Noble metal nanoparticles have been applied to mediate catalytic removal of toxic oxyanions and halogenated hydrocarbons in contaminated water using H2 as a clean and sustainable reductant. However, activity loss by nanoparticle aggregation and difficulty of nanoparticle recovery are two major challenges to widespread technology adoption. Herein, we report the synthesis of a core-shell-structured catalyst with encapsulated Pd nanoparticles and its enhanced catalytic activity in reduction of bromate (BrO3-), a regulated carcinogenic oxyanion produced during drinking water disinfection process, using 1 atm H2 at room temperature. The catalyst material consists of a nonporous silica core decorated with preformed octahedral Pd nanoparticles that were further encapsulated within an ordered mesoporous silica shell (i.e., SiO2@Pd@mSiO2). Well-defined mesopores (2.3 nm) provide a physical barrier to prevent Pd nanoparticle (6 nm) movement, aggregation, and detachment from the support into water. Compared to freely suspended Pd nanoparticles and SiO2@Pd, encapsulation in the mesoporous silica shell significantly enhanced Pd catalytic activity (by a factor of 10) under circumneutral pH conditions that are most relevant to water purification applications. Mechanistic investigation of material surface properties combined with Langmuir-Hinshelwood modeling of kinetic data suggest that mesoporous silica shell enhances activity by promoting BrO3- adsorption near the Pd active sites. The dual function of the mesoporous shell, enhancing Pd catalyst activity and preventing aggregation of active nanoparticles, suggests a promising general strategy of using metal nanoparticle catalysts for water purification and related aqueous-phase applications.

[Algal community structure and water quality assessment on drawdown area of Kaixian waters in Three Gorges Reservoir during winter storage period].

Science.gov (United States)

Guo, Jing-Song; Xie, Dan; Li, Zhe; Chen, Yuan; Sun, Zhi-Yu; Chen, Yong-Bo; Long, Man

2012-04-01

The old town area of Kaixian county was flooded and showed reservoir characteristics after the water level of Three Gorges Reservoir got 172. 8 m in December 2008. The aquatic ecology and nutritional status of Kaixian drawdown area after water storage are still rarely reported. To understand the current water environment and changes in algal community structure of Kaixian drawdown area after 172.8 m water level, the algal composition, abundance, biomass distribution and changes of its sampling spots including Hanfeng Lake were observed twice during winter storage period in January and December 2009. The trends in phytoplankton community structure were analyzed and the water quality assessment of nutritional status was carried out. The results indicated that 6 phylums, 37 genera, 69 species of phytoplankton in total were identified in the two sampling, and the dominant species were Dinophyta and Cryptophyta. The cell density and biomass in December 2009 were lower than those in January 2009. The evaluation results of algal population structure and pollution indicators showed that the nutrition level of Kaixian drawdown area during the winter storage period was mesotrophic to eutrophic type, while diversity analysis result indicated moderate pollution.

Structural conceptual models of water-conducting features at Aespoe

International Nuclear Information System (INIS)

Bossart, P.; Mazurek, M.; Hermansson, Jan

1998-01-01

Within the framework of the Fracture Classification and Characterization Project (FCC), water conducting features (WCF) in the Aespoe tunnel system and on the surface of Aespoe Island are being characterized over a range of scales. The larger-scale hierarchies of WCF are mostly constituted of fault arrays, i.e. brittle structures that accommodated episodes of shear strain. The smaller-scale WCF (contained within blocks 1 m. Structural evidence indicates that the fractures within the TRUE-1 block constitute an interconnected system with a pronounced anisotropy

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

International Nuclear Information System (INIS)

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

2009-01-01

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

[Biological testing of water with different structural states in rats and frogs].

Science.gov (United States)

Farashchuk, N F; Mikhaylova, R I; Telenkova, O G

2014-01-01

The effect of water samples with different structural states on some physiological indices of white laboratory rats, 5 groups of 10 animals (5 females and 5 males) and frogs has been studied. The investigation was performed for 1 month. For the determination of the content of liquid crystal associates (LCA) in water samples there was used the dilatometric method, the performance of experimental animals was studied by the swimming test (up to total fatigue). The performed experiment on growing rats with the use of water with varying degrees of structuredness showed that according to the weight gain there were optimal water "Lekor" and tap water, treated with Bioptron (the content of the structured fraction is 5.06 +/- 0.09% and 6.9 +/- 0.23%, respectively). On physical performance the best indices were in animals consumed water treated with the Bioptron lamp. In performance of experiments on frogs it was found that cardiac function in animals under experimental conditions over time weakens spontaneously: heart rate and cardiac output decline. Therefore, the effect of different water samples on the cardiac function was assessed on the intensity of its decrease for 15 minutes. In the experimental study of the effect of water with different content of LCA on heart rate and cardiac output of the frog it was found that the optimum level of structuredness of water is within the range of 5.06 +/- 0.09% (in water "Lekor") - 6.9 +/- 0.23% (tap water treated with Bioptron). All the other water samples, the content of nanocrystals in which was below or above this range, has a pronounced inhibitory effect on the heart performance of the frog.

Effect of Water-Cement Ratio on Pore Structure and Strength of Foam Concrete

Directory of Open Access Journals (Sweden)

Zhongwei Liu

2016-01-01

Full Text Available Foam concrete with different dry densities (400, 500, 600, 700, and 800 kg/m3 was prepared from ordinary Portland cement (P.O.42.5R and vegetable protein foaming agent by adjusting the water-cement ratio through the physical foaming method. The performance of the cement paste adopted, as well as the structure and distribution of air pores, was characterized by a rheometer, scanning electron microscope, vacuum water saturation instrument, and image analysis software. Effects of the water-cement ratio on the relative viscosity of the cement paste, as well as pore structure and strength of the hardened foam concrete, were discussed. Results showed that water-cement ratio can influence the size, distribution, and connectivity of pores in foam concrete. The compressive strength of the foam concrete showed an inverted V-shaped variation law with the increase in water-cement ratio.

Structural Models of Water and Ice Regarding the Energy of Hydrogen Bonding

OpenAIRE

Ignat Ignatov; Oleg Mosin

2015-01-01

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

Recovery of aquatic insect-mediated methylmercury flux from ponds following drying disturbance.

Science.gov (United States)

Chumchal, Matthew M; Drenner, Ray W; Greenhill, Frank M; Kennedy, James H; Courville, Ashlyn E; Gober, Charlie A A; Lossau, Luke O

2017-08-01

Small ponds exist across a permanence gradient, and pond permanence is hypothesized to be a primary determinant of insect community structure and insect-mediated methylmercury (MeHg) flux from ponds to the surrounding terrestrial landscape. The present study describes the first experiment examining the recovery of insect-mediated MeHg flux following a drying disturbance that converted permanent ponds with insectivorous fish to semipermanent ponds without fish. Floating emergence traps were used to collect emergent insects for 10 wk in the spring and summer from 5 ponds with fish (permanent) and 5 ponds that were drained to remove fish, dried, and refilled with water (semipermanent). During the 73-d period after semipermanent ponds were refilled, total MeHg flux from semipermanent ponds was not significantly different than total MeHg flux from permanent ponds, indicating that insect-mediated MeHg flux had rapidly recovered in semipermanent ponds following the drying disturbance. Methylmercury fluxes from dragonflies (Odonata: Anisoptera) and phantom midges (Diptera: Chaoboridae) were significantly greater from newly refilled semipermanent ponds than permanent ponds, but the MeHg fluxes from the other 8 emergent insect taxa did not differ between treatments. The present study demonstrates the impact of drying disturbance and the effect of community structure on the cross-system transport of contaminants from aquatic to terrestrial ecosystems. Environ Toxicol Chem 2017;36:1986-1990. © 2017 SETAC. © 2017 SETAC.

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.

Electronic structure effects in liquid water studied by photoelectron spectroscopy and density functional theory

Energy Technology Data Exchange (ETDEWEB)

Nordlund, Dennis; Odelius, Michael; Bluhm, Hendrik; Ogasawara, Hirohito; Pettersson, Lars G.M.; Nilsson, Anders

2008-04-29

We present valence photoelectron emission spectra of liquid water in comparison with gas-phase water, ice close to the melting point, low temperature amorphous and crystalline ice. All aggregation states have major electronic structure changes relative to the free molecule, with rehybridization and development of bonding and anti-bonding states accompanying the hydrogen bond formation. Sensitivity to the local structural order, most prominent in the shape and splitting of the occupied 3a{sub 1} orbital, is understood from the electronic structure averaging over various geometrical structures, and reflects the local nature of the orbital interaction.

Structural transition in Ge growth on Si mediated by sub-monolayer carbon

International Nuclear Information System (INIS)

Itoh, Yuhki; Hatakeyama, Shinji; Washio, Katsuyoshi

2014-01-01

Ge growth on Si mediated by sub-monolayer (ML) carbon (C) covered directly on Si surface was studied. C and Ge layers were grown on Si(100) substrates by using solid-source molecular beam epitaxy system. After Si surface cleaning by heating up to 900 °C, C up to 0.45 ML was deposited and then 10 to 15-nm-thick Ge were deposited. Reflection high energy electron diffraction patterns after sub-ML C deposition changed from streaks to halo depending on C coverage. The Ge dots were formed at low C coverage of 0.08–0.16 ML. Octagonal dots had three same facet planes of (001), (111), and (113) and consisted of the mixture of single crystals with dislocations along [111]. This is due to the event that the incorporation of small amount of C into Si surface gave rise to a strain. As a result, Si surface weaved Si(100) 2 × 1 with Si-C c(4 × 4) and Ge atoms adsorbed selectively on Si(100) 2 × 1 forming dome-shaped dots. A drastic structural transition from dots to films occurred at C coverage of 0.20 ML. The Ge films, consisting of relaxed poly- and amorphous-Ge, formed at C coverage of 0.20–0.45 ML. This is because a large amount of Si-C bonds induced strong compressive strain and surface roughening. In consequence, the growth mode changed from three-dimensional (3D) to 2D due to the reduction of Ge diffusion length. - Highlights: • Ge growth on Si mediated by sub-monolayer (ML) carbon (C) was studied. • Ge dots were formed at low C coverage of 0.08–0.16 ML. • Drastic structural transition from dots to films occurred at C coverage of 0.20 ML. • Ge films consisted of relaxed poly- and amorphous-Ge at C coverage of 0.20–0.45 ML

Species-specific intrinsic water use efficiency and its mediation of carbon assimilation during the drought

Science.gov (United States)

Yi, K.; Wenzel, M. K.; Maxwell, J. T.; Novick, K. A.; Gray, A.; Roman, D. T.

2015-12-01

Drought is expected to occur more frequently and intensely in the future, and many studies have suggested frequent and intense droughts can significantly alter carbon and water cycling in forest ecosystems, consequently decreasing the ability of forests to assimilate carbon. Predicting the impact of drought on forest ecosystem processes requires an understanding of species-specific responses to drought, especially in eastern US where species composition is highly dynamic. An emerging approach for describing species-specific drought response is to classify the plant water use strategy into isohydric and anisohydric behaviors. Trees utilizing isohydric behavior regulate water potential by closing stomata to reduce water loss during drought conditions, while anisohydric trees allow water potential to drop by sustaining stomatal conductance, but with the risk of hydraulic failure caused by cavitation of xylem tissues. Since catastrophic cavitation occurs infrequently in the relatively wet eastern U.S., we hypothesize that 1) tree growth of isohydric trees will be more limited during the drought than the anisohydric trees due to decreased stomatal conductance, but 2) variation in intrinsic water use efficient (iWUE) during drought in isohydric trees will mediate the effects of drought on carbon assimilation. We will test these hypotheses by 1) analyzing tree-ring chronologies and dendrometer data on productivity, and 2) estimating intrinsic water use efficiency (iWUE) at multiple scales by analyzing gas exchange data for the leaf-level, inter-annual variability of d13C in tree stem cores for the tree-level, and eddy covariance technique for the stand-level. Our study site is the Morgan-Monroe State Forest (Indiana, USA). A 46 m flux tower has been continuously recording the carbon, water and energy fluxes, and tree diameter has been measured every 2 weeks using dendrometers, since 1998. Additional research, including gas exchange measurements performed during the

Theoretical vibrational sum-frequency generation spectroscopy of water near lipid and surfactant monolayer interfaces

Energy Technology Data Exchange (ETDEWEB)

Roy, S.; Gruenbaum, S. M.; Skinner, J. L. [Theoretical Chemistry Institute and Department of Chemistry, 1101 University Ave., University of Wisconsin-Madison, Madison, Wisconsin 53706 (United States)

2014-11-14

Understanding the structure of water near cell membranes is crucial for characterizing water-mediated events such as molecular transport. To obtain structural information of water near a membrane, it is useful to have a surface-selective technique that can probe only interfacial water molecules. One such technique is vibrational sum-frequency generation (VSFG) spectroscopy. As model systems for studying membrane headgroup/water interactions, in this paper we consider lipid and surfactant monolayers on water. We adopt a theoretical approach combining molecular dynamics simulations and phase-sensitive VSFG to investigate water structure near these interfaces. Our simulated spectra are in qualitative agreement with experiments and reveal orientational ordering of interfacial water molecules near cationic, anionic, and zwitterionic interfaces. OH bonds of water molecules point toward an anionic interface leading to a positive VSFG peak, whereas the water hydrogen atoms point away from a cationic interface leading to a negative VSFG peak. Coexistence of these two interfacial water species is observed near interfaces between water and mixtures of cationic and anionic lipids, as indicated by the presence of both negative and positive peaks in their VSFG spectra. In the case of a zwitterionic interface, OH orientation is toward the interface on the average, resulting in a positive VSFG peak.

Impact of soda-lime borosilicate glass composition on water penetration and water structure at the first time of alteration

International Nuclear Information System (INIS)

Rebiscoul, D.; Bruguier, F.; Gin, S.; Magnin, V.

2012-01-01

In this study, the impact of soda-lime borosilicate glass composition and particularly the effect of charge compensators such Ca and Na and, of network formers such Si and Zr, on water penetration and water structure at the first time of alteration were investigated. Two non-destructive techniques were combined: the Fourier transform infrared spectroscopy in attenuated total reflection geometry to precise the predominant alteration mechanisms and assess the water structure in altered zone and the grazing incidence X-ray reflectometry to determine the thickness of the altered glass zone allowing to calculate the water diffusion coefficients through the glasses. The results of glass alteration at pH = 3 and 30 degrees C have shown that hydrolysis was the predominant mechanism after few seconds for glass having a high amount of non-binding oxygen. For the other glasses, which for the diffusion was the limiting reaction, the calculated water diffusion coefficients were comprised between 10 -21 and 10 -19 m 2 .s -1 and vary as a function of glass composition. An activation energy of 76.9 kJ.mol -1 was calculated and appears to be higher than inert gas diffusion through the glass highlighting that water molecules strongly interact with the glass matrix. (authors)

Structure/property relationships in polymer membranes for water purification and energy applications

Science.gov (United States)

Geise, Geoffrey

Providing sustainable supplies of purified water and energy is a critical global challenge for the future, and polymer membranes will play a key role in addressing these clear and pressing global needs for water and energy. Polymer membrane-based processes dominate the desalination market, and polymer membranes are crucial components in several rapidly developing power generation and storage applications that rely on membranes to control rates of water and/or ion transport. Much remains unknown about the influence of polymer structure on intrinsic water and ion transport properties, and these relationships must be developed to design next generation polymer membrane materials. For desalination applications, polymers with simultaneously high water permeability and low salt permeability are desirable in order to prepare selective membranes that can efficiently desalinate water, and a tradeoff relationship between water/salt selectivity and water permeability suggests that attempts to prepare such materials should rely on approaches that do more than simply vary polymer free volume. One strategy is to functionalize hydrocarbon polymers with fixed charge groups that can ionize upon exposure to water, and the presence of charged groups in the polymer influences transport properties. Additionally, in many emerging energy applications, charged polymers are exposed to ions that are very different from sodium and chloride. Specific ion effects have been observed in charged polymers, and these effects must be understood to prepare charged polymers that will enable emerging energy technologies. This presentation discusses research aimed at further understanding fundamental structure/property relationships that govern water and ion transport in charged polymer films considered for desalination and electric potential field-driven applications that can help address global needs for clean water and energy.

Copper-mediated homogeneous living radical polymerization of acrylamide with waxy potato starch-based macroinitiator.

Science.gov (United States)

Fan, Yifei; Cao, Huatang; van Mastrigt, Frank; Pei, Yutao; Picchioni, Francesco

2018-07-15

Cu 0 -mediated living radical polymerization (Cu 0 -mediated LRP) was employed in this research for the synthesis of starch-g-polyacrylamide (St-g-PAM). The use of a controlled radical grafting technique is necessary, as compared to the traditional free-radical polymerization methods, in order to obtain a well-defined structure of the final product. This is in turn essential for studying the relationship between such structure and the end-properties. Waxy potato starch-based water-soluble macroinitiator was first synthesized by esterification with 2-bromopropionyl bromide in the mixture of dimethylacetamide and lithium chloride. With the obtained macroinitiator, St-g-PAM was homogeneously synthesized by aqueous Cu 0 -mediated LRP using CuBr/hexamethylated tris(2-aminoethyl)amine (Me 6 Tren) as catalyst. The successful synthesis of the macroinitiator and St-g-PAM was proved by NMR, FT-IR, SEM, XRD and TGA analysis. The molecular weight and polydispersity of PAM chains were analyzed by gel permeation chromatography (GPC) after hydrolyzing the starch backbone. Monomer conversion was monitored by gas chromatography (GC), on the basis of which the kinetics were determined. A preliminarily rheological study was performed on aqueous solutions of the prepared materials. Copyright © 2018 Elsevier Ltd. All rights reserved.

Beaver Mediated Water Table Dynamics in Mountain Peatlands

Science.gov (United States)

Karran, D. J.; Westbrook, C.; Bedard-Haughn, A.

2016-12-01

Water table dynamics play an important role in the ecological and biogeochemical processes that regulate carbon and water storage in peatlands. Beaver are common in these habitats and the dams they build have been shown to raise water tables in other environments. However, the impact of beaver dams in peatlands, where water tables rest close to the surface, has yet to be determined. We monitored a network of 50 shallow wells in a Canadian Rocky Mountain peatland for 6 years. During this period, a beaver colony was maintaining a number of beaver ponds for four years until a flood event removed the colony from the area and breached some of the dams. Two more years of data were collected after the flood event to assess whether the dams enhanced groundwater storage. Beaver dams raised water tables just as they do in other environments. Furthermore, water tables within 100 meters of beaver dams were more stable than those further away and water table stability overall was greater before the flood event. Our results suggest the presence/absence of beaver in peatlands has implications for groundwater water storage and overall system function.

Iron-mediated soil carbon response to water-table decline in an alpine wetland

Science.gov (United States)

Wang, Yiyun; Wang, Hao; He, Jin-Sheng; Feng, Xiaojuan

2017-06-01

The tremendous reservoir of soil organic carbon (SOC) in wetlands is being threatened by water-table decline (WTD) globally. However, the SOC response to WTD remains highly uncertain. Here we examine the under-investigated role of iron (Fe) in mediating soil enzyme activity and lignin stabilization in a mesocosm WTD experiment in an alpine wetland. In contrast to the classic `enzyme latch' theory, phenol oxidative activity is mainly controlled by ferrous iron [Fe(II)] and declines with WTD, leading to an accumulation of dissolvable aromatics and a reduced activity of hydrolytic enzyme. Furthermore, using dithionite to remove Fe oxides, we observe a significant increase of Fe-protected lignin phenols in the air-exposed soils. Fe oxidation hence acts as an `iron gate' against the `enzyme latch' in regulating wetland SOC dynamics under oxygen exposure. This newly recognized mechanism may be key to predicting wetland soil carbon storage with intensified WTD in a changing climate.

Induced activity in accelerator structures, air and water

CERN Document Server

Stevenson, Graham Roger

2001-01-01

A summary is given of several 'rules of thumb' which can be used to predict the formation and decay of radionuclides in the structure of accelerators together with the dose rates from the induced radioactivity. Models are also given for the activation of gases (air of the accelerator vault) and liquids (in particular cooling water), together with their transport front the activation region to the release point. (18 refs).

Induced activity in accelerator structures, air and water

International Nuclear Information System (INIS)

Stevenson, G.R.

2001-01-01

A summary is given of several 'rules of thumb' which can be used to predict the formation and decay of radionuclides in the structure of accelerators together with the dose rates from the induced radioactivity. Models are also given for the activation of gases (air of the accelerator vault) and liquids (in particular cooling water), together with their transport from the activation region to the release point. (author)

The structure of liquid water by polarized neutron diffraction and reverse Monte Carlo modelling.

Science.gov (United States)

Temleitner, László; Pusztai, László; Schweika, Werner

2007-08-22

The coherent static structure factor of water has been investigated by polarized neutron diffraction. Polarization analysis allows us to separate the huge incoherent scattering background from hydrogen and to obtain high quality data of the coherent scattering from four different mixtures of liquid H(2)O and D(2)O. The information obtained by the variation of the scattering contrast confines the configurational space of water and is used by the reverse Monte Carlo technique to model the total structure factors. Structural characteristics have been calculated directly from the resulting sets of particle coordinates. Consistency with existing partial pair correlation functions, derived without the application of polarized neutrons, was checked by incorporating them into our reverse Monte Carlo calculations. We also performed Monte Carlo simulations of a hard sphere system, which provides an accurate estimate of the information content of the measured data. It is shown that the present combination of polarized neutron scattering and reverse Monte Carlo structural modelling is a promising approach towards a detailed understanding of the microscopic structure of water.

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

Science.gov (United States)

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

2016-06-01

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

Industrial water pollution, water environment treatment, and health risks in China.

Science.gov (United States)

Wang, Qing; Yang, Zhiming

2016-11-01

The negative health effects of water pollution remain a major source of morbidity and mortality in China. The Chinese government is making great efforts to strengthen water environment treatment; however, no studies have evaluated the effects of water treatment on human health by water pollution in China. This study evaluated the association between water pollution and health outcomes, and determined the extent to which environmental regulations on water pollution may lead to health benefits. Data were extracted from the 2011 and 2013 China Health and Retirement Longitudinal Study (CHARLS). Random effects model and random effects Logit model were applied to study the relationship between health and water pollution, while a Mediator model was used to estimate the effects of environmental water treatment on health outcomes by the intensity of water pollution. Unsurprisingly, water pollution was negatively associated with health outcomes, and the common pollutants in industrial wastewater had differential impacts on health outcomes. The effects were stronger for low-income respondents. Water environment treatment led to improved health outcomes among Chinese people. Reduced water pollution mediated the associations between water environment treatment and health outcomes. The results of this study offer compelling evidence to support treatment of water pollution in China. Copyright © 2016 Elsevier Ltd. All rights reserved.

Water structure around trehalose

Energy Technology Data Exchange (ETDEWEB)

Pagnotta, S.E. [Dipartimento di Fisica ' E. Amaldi' , Universita di Roma Tre, Via della Vasca Navale 84, 00146 Roma (Italy); CNISM-CNR, Unita di Roma Tre, Via della Vasca Navale 84, 00146 Roma (Italy)], E-mail: pagnotta@fis.uniroma3.it; Ricci, M.A.; Bruni, F. [Dipartimento di Fisica ' E. Amaldi' , Universita di Roma Tre, Via della Vasca Navale 84, 00146 Roma (Italy); McLain, S. [ISIS Facility, Rutherford Appleton Laboratories, Chilton, Didcot, Oxon OX11 0QX (United Kingdom); Magazu, S. [Dipartimento di Fisica, Universita di Messina, C. da Papardo 31, 98166 Messina (Italy)

2008-04-18

A diluted solution of trehalose in water has been investigated by means of neutron diffraction with isotopic H/D substitution of the water hydrogens. Data have been analyzed in terms of site-site radial distribution functions, via the EPSR simulation code. This is the first time that the capabilities of this data refinement method are tested against neutron diffraction data of a complex carbohydrate molecule. A small perturbation of water hydration shell and short hydrogen bonds between trehalose oxygens and water hydrogens has been evidenced.

Application of cultured human mast cells (CHMC) for the design and structure-activity relationship of IgE-mediated mast cell activation inhibitors.

Science.gov (United States)

Argade, Ankush; Bhamidipati, Somasekhar; Li, Hui; Carroll, David; Clough, Jeffrey; Keim, Holger; Sylvain, Catherine; Rossi, Alexander B; Coquilla, Christina; Issakani, Sarkiz D; Masuda, Esteban S; Payan, Donald G; Singh, Rajinder

2015-01-01

Here we report the optimization of small molecule inhibitors of human mast cell degranulation via anti-IgE-mediated tryptase release following cross-linking and activation of IgE-loaded FcεR1 receptors. The compounds are selective upstream inhibitors of FcεR1-dependent human mast cell degranulation and proved to be devoid of activity in downstream ionomycin mediated degranulation. Structure-activity relationship (SAR) leading to compound 26 is outlined. Copyright © 2015 Elsevier Ltd. All rights reserved.

Throughfall-mediated alterations to soil microbial community structure in a forest plot of homogenous soil texture, litter, and plant species composition

Science.gov (United States)

Van Stan, John; Rosier, Carl; Moore, Leslie; Gay, Trent; Reichard, James; Wu, Tiehang; Kan, Jinjun

2015-04-01

Identifying spatiotemporal influences on soil microbial community (SMC) structure is critical to our understanding of patterns in biogeochemical cycling and related ecological services (e.g., plant community structure, water quality, response to environmental change). Since forest canopy structure alters the spatiotemporal patterning of precipitation water and solute supplies to soils (via "throughfall"), is it possible that changes in SMC structure could arise from modifications in canopy elements? Our study investigates this question by monitoring throughfall water and dissolved ion supply to soils beneath a continuum of canopy structure: from large gaps (0% cover), to bare Quercus virginiana Mill. (southern live oak) canopy (~50-70%), to heavy Tillandsia usneoides L. (Spanish moss) canopy (>90% cover). Throughfall water supply diminished with increasing canopy cover, yet increased washoff/leaching of Na+, Cl-, PO43-, and SO42- from the canopy to the soils. Presence of T. usneoides diminished throughfall NO3-, but enhanced NH4+, concentrations supplied to subcanopy soils. The mineral soil horizon (0-10 cm) sampled in triplicate from locations receiving throughfall water and solutes from canopy gaps, bare canopy, and T. usneoides-laden canopy significantly differed in soil chemistry parameters (pH, Ca2+, Mg2+, CEC). Polymerase Chain Reaction-Denaturant Gradient Gel Electrophoresis (PCR-DGGE) banding patterns beneath similar canopy covers (experiencing similar throughfall dynamics) also produced high similarities per ANalyses Of SIMilarity (ANO-SIM), and clustered together when analyzed by Nonmetric Multidimensional Scaling (NMDS). These results suggest that modifications of forest canopy structures are capable of affecting mineral-soil horizon SMC structure via throughfall when canopies' biomass distribution is highly heterogeneous. As SMC structure, in many instances, relates to functional diversity, we suggest that future research seek to identify functional

Light Modulation and Water Splitting Enhancement Using a Composite Porous GaN Structure.

Science.gov (United States)

Yang, Chao; Xi, Xin; Yu, Zhiguo; Cao, Haicheng; Li, Jing; Lin, Shan; Ma, Zhanhong; Zhao, Lixia

2018-02-14

On the basis of the laterally porous GaN, we designed and fabricated a composite porous GaN structure with both well-ordered lateral and vertical holes. Compared to the plane GaN, the composite porous GaN structure with the combination of the vertical holes can help to reduce UV reflectance and increase the saturation photocurrent during water splitting by a factor of ∼4.5. Furthermore, we investigated the underlying mechanism for the enhancement of the water splitting performance using a finite-difference time-domain method. The results show that the well-ordered vertical holes can not only help to open the embedded pore channels to the electrolyte at both sides and reduce the migration distance of the gas bubbles during the water splitting reactions but also help to modulate the light field. Using this composite porous GaN structure, most of the incident light can be modulated and trapped into the nanoholes, and thus the electric fields localized in the lateral pores can increase dramatically as a result of the strong optical coupling. Our findings pave a new way to develop GaN photoelectrodes for highly efficient solar water splitting.

Structural Model of the Effect of Psychological Capital on Success with Due to the Mediating Role of Commitment and Satisfaction

Directory of Open Access Journals (Sweden)

M Golparvar

2016-09-01

Full Text Available This research was administered with the aim of investigating structural model of the effect of psychological capital on career success with due to the mediating role of satisfaction and commitment among employees of Telecom Company. Research statistical population was male and female employees of Telecom in Isfahan city, who among them two hundred and eighty five persons were selected using convenience sampling. Research instruments were Nguyen et al. Psychological Capital questionnaire, Nabi Job Success (career success Questionnaire, Spector Job Satisfaction Questionnaire and Speier and Venkatesh Organizational Commitment Questionnaire. Data were analyzed using structural equation modeling. Results of structural equation modeling revealed thatin aseriesof sequential relationships, there is a significant effect from psychological capital also on job satisfaction and organizational commitment and there is a significant effect also from job satisfaction and organizational commitment on job success (career success. The results also showed that psychological capital impact on career success was indirectly through job satisfaction and organizational commitment. Overall, the results of this study showed that job satisfaction and organizational commitment were mediating variables in the relationship between psychological capital and career success.

Utilization threshold of surface water and groundwater based on the system optimization of crop planting structure

Directory of Open Access Journals (Sweden)

Qiang FU,Jiahong LI,Tianxiao LI,Dong LIU,Song CUI

2016-09-01

Full Text Available Based on the diversity of the agricultural system, this research calculates the planting structures of rice, maize and soybean considering the optimal economic-social-ecological aspects. Then, based on the uncertainty and randomness of the water resources system, the interval two-stage stochastic programming method, which introduces the uncertainty of the interval number, is used to calculate the groundwater exploitation and the use efficiency of surface water. The method considers the minimum cost of water as the objective of the uncertainty model for surface water and groundwater joint scheduling optimization for different planting structures. Finally, by calculating harmonious entropy, the optimal exploitation utilization interval of surface water and groundwater is determined for optimal cultivation in the Sanjiang Plain. The optimal matching of the planting structure under the economic system is suitable when the mining ratio of the surface is in 44.13%—45.45% and the exploitation utilization of groundwater is in 54.82%—66.86%, the optimal planting structure under the social system is suitable when surface water mining ratio is in 47.84%—48.04% and the groundwater exploitation threshold is in 67.07%—72.00%. This article optimizes the economic-social-ecological-water system, which is important for the development of a water- and food-conserving society and providing a more accurate management environment.

Dityrosine, 3,4-Dihydroxyphenylalanine (DOPA), and radical formation from tyrosine residues on milk proteins with globular and flexible structures as a result of riboflavin-mediated photo-oxidation

DEFF Research Database (Denmark)

Dalsgaard, Trine Kastrup; Nielsen, Jacob Holm; Brown, Bronwyn

2011-01-01

Riboflavin-mediated photo-oxidative damage to protein Tyr residues has been examined to determine whether protein structure influences competing protein oxidation pathways in single proteins and protein mixtures. EPR studies resulted in the detection of Tyr-derived o-semiquione radicals, with thi......Riboflavin-mediated photo-oxidative damage to protein Tyr residues has been examined to determine whether protein structure influences competing protein oxidation pathways in single proteins and protein mixtures. EPR studies resulted in the detection of Tyr-derived o-semiquione radicals...

Spatial organization and drivers of the virtual water trade: a community-structure analysis

International Nuclear Information System (INIS)

D’Odorico, Paolo; Carr, Joel; Laio, Francesco; Ridolfi, Luca

2012-01-01

The trade of agricultural commodities can be associated with a virtual transfer of the local freshwater resources used for the production of these goods. Thus, trade of food products virtually transfers large amounts of water from areas of food production to far consumption regions, a process termed the ‘globalization of water’. We consider the (time-varying) community structure of the virtual water network for the years 1986–2008. The communities are groups of countries with dense internal connections, while the connections are sparser among different communities. Between 1986 and 2008, the ratio between virtual water flows within communities and the total global trade of virtual water has continuously increased, indicating the existence of well defined clusters of virtual water transfers. In some cases (e.g. Central and North America and Europe in recent years) the virtual water communities correspond to geographically coherent regions, suggesting the occurrence of an ongoing process of regionalization of water resources. However, most communities also include countries located on different ‘sides’ of the world. As such, geographic proximity only partly explains the community structure of virtual water trade. Similarly, the global distribution of people and wealth, whose effect on the virtual water trade is expressed through simple ‘gravity models’, is unable to explain the strength of virtual water communities observed in the past few decades. A gravity model based on the availability of and demand for virtual water in different countries has higher explanatory power, but the drivers of the virtual water fluxes are yet to be adequately identified. (letter)

Water linked 3D coordination polymers: Syntheses, structures and applications

Energy Technology Data Exchange (ETDEWEB)

Singh, Suryabhan, E-mail: sbs.bhu@gmail.com; Bhim, Anupam

2016-12-15

Three new coordination polymers (CPs) based on Cd and Pb, [Cd(OBA)(μ-H{sub 2}O)(H{sub 2}O)]{sub n}1, [Pb(OBA)(μ-H{sub 2}O)]{sub n}2 [where OBA=4,4’-Oxybis(benzoate)] and [Pb(SDBA)(H{sub 2}O)]{sub n}.1/4DMF 3 (SDBA=4,4’-Sulfonyldibenzoate), have been synthesized and characterized. The single crystal structural studies reveal that CPs 1 and 2 have three dimensional structure. A water molecule bridges two metal centres which appears to the responsible for the dimensionality increase from 2D to 3D. Compound 3 has a supramolecular 3D structure involving water molecule and hydrogen bonds. A structural transformation is observed when 3 was heated at 100 °C or kept in methanol, forming [Pb(SDBA)]{sub n}4. Compound 4 is used as supporting matrix for palladium nanoparticles, PdNPs@4. The PdNPs@4 exhibits good catalytic activity toward the reduction of 4-nitrophenol (4-NP) to 4-aminophenol (4-AP) in the presence of NaBH{sub 4} at room temperature. Luminescence studies revealed that all CPs could be an effective sensor for nitroaromatic explosives. - Graphical abstract: Three new CPs based on Cd and Pb, have been synthesized and characterized. A water molecule bridges two metal centres which appears to the responsible for the dimensionality increase from 2D to 3D. One of the CP is used as supporting matrix for palladium nanoparticles, PdNPs@4. The PdNPs@4 exhibits good catalytic activity toward the reduction of 4-nitrophenol. Luminescence studies shown that all CPs could be an effective sensor for nitroaromatic explosives. - Highlights: • Three new CPs based on Cd and Pb, have been synthesized and characterized. • A water molecule bridges two metal centres which appears to the responsible for the dimensionality increase from 2D to 3D. • One of the CP is used as supporting matrix for palladium nanoparticles, PdNPs@4. • Luminescence studies shown that all CPs could be an effective sensor for nitroaromatic explosives.

Characterization of a Novel Water Pocket Inside the Human Cx26 Hemichannel Structure

Science.gov (United States)

Araya-Secchi, Raul; Perez-Acle, Tomas; Kang, Seung-gu; Huynh, Tien; Bernardin, Alejandro; Escalona, Yerko; Garate, Jose-Antonio; Martínez, Agustin D.; García, Isaac E.; Sáez, Juan C.; Zhou, Ruhong

2014-01-01

Connexins (Cxs) are a family of vertebrate proteins constituents of gap junction channels (GJCs) that connect the cytoplasm of adjacent cells by the end-to-end docking of two Cx hemichannels. The intercellular transfer through GJCs occurs by passive diffusion allowing the exchange of water, ions, and small molecules. Despite the broad interest to understand, at the molecular level, the functional state of Cx-based channels, there are still many unanswered questions regarding structure-function relationships, perm-selectivity, and gating mechanisms. In particular, the ordering, structure, and dynamics of water inside Cx GJCs and hemichannels remains largely unexplored. In this work, we describe the identification and characterization of a believed novel water pocket—termed the IC pocket—located in-between the four transmembrane helices of each human Cx26 (hCx26) monomer at the intracellular (IC) side. Using molecular dynamics (MD) simulations to characterize hCx26 internal water structure and dynamics, six IC pockets were identified per hemichannel. A detailed characterization of the dynamics and ordering of water including conformational variability of residues forming the IC pockets, together with multiple sequence alignments, allowed us to propose a functional role for this cavity. An in vitro assessment of tracer uptake suggests that the IC pocket residue Arg-143 plays an essential role on the modulation of the hCx26 hemichannel permeability. PMID:25099799

Structure from Dynamics: Vibrational Dynamics of Interfacial Water as a Probe of Aqueous Heterogeneity

Science.gov (United States)

2018-01-01

The structural heterogeneity of water at various interfaces can be revealed by time-resolved sum-frequency generation spectroscopy. The vibrational dynamics of the O–H stretch vibration of interfacial water can reflect structural variations. Specifically, the vibrational lifetime is typically found to increase with increasing frequency of the O–H stretch vibration, which can report on the hydrogen-bonding heterogeneity of water. We compare and contrast vibrational dynamics of water in contact with various surfaces, including vapor, biomolecules, and solid interfaces. The results reveal that variations in the vibrational lifetime with vibrational frequency are very typical, and can frequently be accounted for by the bulk-like heterogeneous response of interfacial water. Specific interfaces exist, however, for which the behavior is less straightforward. These insights into the heterogeneity of interfacial water thus obtained contribute to a better understanding of complex phenomena taking place at aqueous interfaces, such as photocatalytic reactions and protein folding. PMID:29490138

EXPLORING MEDIATING ROLE OF INSTITUTIONAL IMAGE THROUGH A COMPLETE STRUCTURAL EQUATION MODELING (SEM: A PERSPECTVE OF HIGHER EDUCATION

Directory of Open Access Journals (Sweden)

Abu Osman

2018-06-01

Full Text Available The prime objective of this study is to investigate the mediating role of institutional image between student satisfaction, program quality, and service quality in the context of higher education. To attain this aim, the Nordic model was used as theoretical foundation of the study. The Structural Equation Modeling (SEM was used to analyze the influence of mediating variable and hypotheses testing. The population of this study was fourth-year business students of nine 'grade one' private universities in Bangladesh. Data (n=310 were gathered from students pursuing studies at different private universities in Bangladesh. The findings of this study revealed that image occupied full mediation role between student satisfaction and service quality. Furthermore, it also disclosed that the direct path of student satisfaction and service quality was not statistically significant. These exceptional findings indicate that academic experts should promote the institutional image, student satisfaction and program quality rigorously in order to enhance service quality of education. The outcomes of this study would provide substantial benefits to both practitioners and academics, especially in the context of private higher education. There is a deficiency of indirect link between student satisfaction, program quality and service quality. This study has integrated institutional image as a mediating variable to fulfill the deficiency between student satisfaction, program quality, and service quality.

Soil tension mediates isotope fractionation during soil water evaporation

Science.gov (United States)

Gaj, Marcel; McDonnell, Jeffrey

2017-04-01

Isotope tracing of the water cycle is increasing in its use and usefulness. Many new studies are extracting soil waters and relating these to streamflow, groundwater recharge and plant transpiration. Nevertheless, unlike isotope fractionation factors from open water bodies, soil water fractionation factors are poorly understood and until now, only empirically derived. In contrast to open water evaporation where temperature, humidity and vapor pressure gradient define fractionation (as codified in the well-known Craig and Gordon model), soil water evaporation includes additionally, fractionation by matrix effects. There is yet no physical explanation of kinetic and equilibrium fraction from soil water within the soil profile. Here we present a simple laboratory experiment with four admixtures of soil grain size (from sand to silt to clay). Oven-dried samples were spiked with water of known isotopic composition at different soil water contents. Soils were then stored in sealed bags and the headspace filled with dry air and allowed to equilibrate for 24hours. Isotopic analysis of the headspace vapor was done with a Los Gatos Inc. water vapor isotope analyzer. Soil water potential of subsamples were measured with a water potential meter. We show for the first time that soil tension controls isotope fractionation in the resident soil water. Below a Pf 3.5 the δ-values of 18O and 2H of the headspace vapor is more positive and increases with increasing soil water potential. Surprisingly, we find that the relationship between soil tension and equilibrium fractionation is independent of soil type. However, δ-values of each soil type plot along a distinct evaporation line. These results indicate that equilibrium fractionation is affected by soil tension in addition to temperature. Therefore, at high soil water tension (under dry conditions) equilibrium fractionation is not consistent with current empirical formulations that ignore these effects. These findings may have

Association between Body Image Dissatisfaction and Self-Rated Health, as Mediated by Physical Activity and Eating Habits: Structural Equation Modelling in ELSA-Brasil.

Science.gov (United States)

de Oliveira da Silva, Patricia; Miguez Nery Guimarães, Joanna; Härter Griep, Rosane; Caetano Prates Melo, Enirtes; Maria Alvim Matos, Sheila; Del Carmem Molina, Maria; Maria Barreto, Sandhi; de Jesus Mendes da Fonseca, Maria

2018-04-18

This study investigated whether the association between body image dissatisfaction and poor self-rated health is mediated by insufficient physical activity and unhealthy eating habits. The participants were 6727 men and 8037 women from the baseline (2008–2010) of the Longitudinal Study of Adult Health (Estudo Longitudinal de Saúde do Adulto, ELSA-Brasil). Structural equation modelling was used. Associations were found between body image dissatisfaction and poor self-rated health in both sexes. Insufficient physical activity was a mediator. However, unhealthy eating habits were found to exert a mediator effect only via insufficient physical activity. Body image dissatisfaction was found to associate, both directly and possibly indirectly, with poor self-rated health, mediated by insufficient physical activity and unhealthy eating habits. Accordingly, encouraging physical activity and healthy eating can contribute to reducing body image dissatisfaction and favour better self-rated health.

Molecular Descriptors Family on Structure Activity Relationships 6. Octanol-Water Partition Coefficient of Polychlorinated Biphenyls

Directory of Open Access Journals (Sweden)

Lorentz JÄNTSCHI

2006-01-01

Full Text Available Octanol-water partition coefficient of two hundred and six polychlorinated biphenyls was model by the use of an original method based on complex information obtained from compounds structure. The regression analysis shows that best results are obtained in four-varied model (r2 = 0.9168. The prediction ability of the model was studied through leave-one-out analysis (r2cv(loo = 0.9093 and in training and test sets analysis. Modeling the octanol-water partition coefficient of polychlorinated biphenyls by integration of complex structural information provide a stable and performing four-varied model, allowing us to make remarks about relationship between structure of polychlorinated biphenyls and associated octanol-water partition coefficients.

A simple model for the initial phase of a water plasma cloud about a large structure in space

International Nuclear Information System (INIS)

Hastings, D.E.; Gatsonis, N.A.; Mogstad, T.

1988-01-01

Large structures in the ionosphere will outgas or eject neutral water and perturb the ambient neutral environment. This water can undergo charge exchange with the ambient oxygen ions and form a water plasma cloud. Additionally, water dumps or thruster firings can create a water plasma cloud. A simple model for the evolution of a water plasma cloud about a large space structure is obtained. It is shown that if the electron density around a large space structure is substantially enhanced above the ambient density then the plasma cloud will move away from the structure. As the cloud moves away, it will become unstable and will eventually break up into filaments. A true steady state will exist only if the total electron density is unperturbed from the ambient density. When the water density is taken to be consistent with shuttle-based observations, the cloud is found to slowly drift away on a time scale of many tens of milliseconds. This time is consistent with the shuttle observations

Atomic-scale structures of interfaces between phyllosilicate edges and water

NARCIS (Netherlands)

Liu, X.; Lu, X.; Meijer, E.J.; Wang, R.; Zhou, H.

2012-01-01

We report first-principles molecular dynamics (FPMD) studies on the structures of interfaces between phyllosilicate edges and water. Using FPMD, the substrates and solvents are simulated at the same first-principles level, and the thermal motions are sampled via molecular dynamics. Both the neutral

Water hammer with fluid-structure interaction in thick-walled pipes

NARCIS (Netherlands)

Tijsseling, A.S.

2007-01-01

A one-dimensional mathematical model is presented which describes the acoustic behaviour of thick-walled liquid-filled pipes. The model is based on conventional water-hammer and beam theories. Fluid–structure interaction (FSI) is taken into account. The equations governing straight pipes are derived

Fabrication of superhydrophobic polyurethane/organoclay nano-structured composites from cyclomethicone-in-water emulsions

Energy Technology Data Exchange (ETDEWEB)

Bayer, I.S., E-mail: ibayer1@illinois.edu [Department of Aerospace Engineering, University of Illinois at Urbana-Champaign, IL 61801 (United States); Steele, A.; Martorana, P.J. [Department of Aerospace Engineering, University of Illinois at Urbana-Champaign, IL 61801 (United States); Loth, E. [Department of Aerospace Engineering, University of Illinois at Urbana-Champaign, IL 61801 (United States); Department of Mechanical and Aerospace Engineering, University of Virginia, VA 22904 (United States)

2010-11-15

Nano-structured polyurethane/organoclay composite films were fabricated by dispersing moisture-curable polyurethanes and fatty amine/amino-silane surface modified montmorillonite clay (organoclay) in cyclomethicone-in-water emulsions. Cyclomethicone Pickering emulsions were made by emulsifying decamethylcyclopentasiloxane (D{sub 5}), dodecamethylcyclohexasiloxane (D{sub 6}) and aminofunctional siloxane polymers with water using montmorillonite particles as emulsion stabilizers. Polyurethane and organoclay dispersed emulsions were spray coated on aluminum surfaces. Upon thermosetting, water repellent self-cleaning coatings were obtained with measured static water contact angles exceeding 155{sup o} and low contact angle hysteresis (<8{sup o}). Electron microscopy images of the coating surfaces revealed formation of self-similar hierarchical micro- and nano-scale surface structures. The surface morphology and the coating adhesion strength to aluminum substrates were found to be sensitive to the relative amounts of dispersed polyurethane and organoclay in the emulsions. The degree of superhydrophobicity was analyzed using static water contact angles as well as contact angle hysteresis measurements. Due to biocompatibility of cyclomethicones and polyurethane, developed coatings can be considered for specific bio-medical applications.

Fabrication of superhydrophobic polyurethane/organoclay nano-structured composites from cyclomethicone-in-water emulsions

International Nuclear Information System (INIS)

Bayer, I.S.; Steele, A.; Martorana, P.J.; Loth, E.

2010-01-01

Nano-structured polyurethane/organoclay composite films were fabricated by dispersing moisture-curable polyurethanes and fatty amine/amino-silane surface modified montmorillonite clay (organoclay) in cyclomethicone-in-water emulsions. Cyclomethicone Pickering emulsions were made by emulsifying decamethylcyclopentasiloxane (D 5 ), dodecamethylcyclohexasiloxane (D 6 ) and aminofunctional siloxane polymers with water using montmorillonite particles as emulsion stabilizers. Polyurethane and organoclay dispersed emulsions were spray coated on aluminum surfaces. Upon thermosetting, water repellent self-cleaning coatings were obtained with measured static water contact angles exceeding 155 o and low contact angle hysteresis ( o ). Electron microscopy images of the coating surfaces revealed formation of self-similar hierarchical micro- and nano-scale surface structures. The surface morphology and the coating adhesion strength to aluminum substrates were found to be sensitive to the relative amounts of dispersed polyurethane and organoclay in the emulsions. The degree of superhydrophobicity was analyzed using static water contact angles as well as contact angle hysteresis measurements. Due to biocompatibility of cyclomethicones and polyurethane, developed coatings can be considered for specific bio-medical applications.

Molecular Structure and Dynamics in Thin Water Films at the Silica and Graphite Surfaces

Energy Technology Data Exchange (ETDEWEB)

Argyris, Dr. Dimitrios [University of Oklahoma; Tummala, Dr. Naga Rajesh [University of Oklahoma; StrioloDr., A [Vanderbilt University; Cole, David R [ORNL

2008-01-01

The structure and dynamic properties of interfacial water at the graphite and silica solid surfaces were investigated using molecular dynamics simulations. The effect of surface properties on the characteristics of interfacial water was quantified by computing density profiles, radial distribution functions, surface density distributions, orientation order parameters, and residence and reorientation correlation functions. In brief, our results show that the surface roughness, chemical heterogeneity, and surface heterogeneous charge distribution affect the structural and dynamic properties of the interfacial water molecules, as well as their rate of exchange with bulk water. Most importantly, our results indicate the formation of two distinct water layers at the SiO2 surface covered by a large density of hydroxyl groups. Further analysis of the data suggests a highly confined first layer where the water molecules assume preferential hydrogen-down orientation and a second layer whose behavior and characteristics are highly dependent on those of the first layer through a well-organized hydrogen bond network. The results suggest that water-water interactions, in particular hydrogen bonds, may be largely responsible for macroscopic interfacial properties such as adsorption and contact angle.

Solvation structures of lithium halides in methanol–water mixtures

International Nuclear Information System (INIS)

Sarkar, Atanu; Dixit, Mayank Kumar; Tembe, B.L.

2015-01-01

Highlights: • Potentials of mean force for Li + -halides are calculated in methanol–water mixtures. • Stable CIP for x methanol = 1.0 becomes unstable at and below x methanol = 0.75. • The Li + ion is preferentially solvated by methanol molecules. • The halide ions are preferentially solvated by water molecules. - Abstract: The potentials of mean force (PMFs) for the ion pairs, Li + −Cl − , Li + −Br − and Li + −I − have been calculated in five methanol–water compositions. The results obtained are verified by trailing the trajectories and calculating the ion pair distance residence times. Local structures around the ions are studied using the radial distribution functions, density profiles, orientational correlation functions, running coordination numbers and excess coordination numbers. The major change in PMF is observed as the methanol mole fraction (x methanol ) is changed from 1.0 to 0.75. The stable contact ion pair occurring for x methanol = 1.0 becomes unstable at and below x methanol = 0.75. The preferential solvation data show that the halide ions are always preferentially solvated by water molecules. Although the lithium ion is preferentially solvated by methanol molecules, there is significant affinity towards water molecules as well

Role of water on formation and structural features of Maya blue

International Nuclear Information System (INIS)

Mondelli, C; Río, M Sánchez del; González, M A; Magazzú, A; Cavallari, C; Suárez, M; García-Romero, E; Romano, P

2012-01-01

The Maya blue (MB) is an artificial pigment created between 500-800 A.D. and used in murals, pottery and sculptures by Mayas and other people in Mesoamerica. MB is resistant to age, acid, weathering, biodegradation and even modern chemical solvents, but the chemical reasons behind the resistance to chemical aggressions are still under debate. Water plays a fundamental role in the interactions between indigo and clay. The dynamics of the clay's zeolitic and structural water molecules during the formation of MB, usually stabilized by moderate heating, has been monitored by means of neutron inelastic scattering. Neutron incoherent scattering in these samples is only due to the hydrogen atoms, so the signal is very sensitive to the amount of released water, providing detailed information on the dehydration process. A simultaneous analysis of the coherent elastic scattering and the incoherent scattering allows observing and quantifying how the structure of the clay is affected by dehydration. Here we show that a quite resistant pigment can be obtained at room temperature simply by dehydrating a palygorskite-indigo mixture employing only vacuum, without any thermal treatment.

Role of water on formation and structural features of Maya blue

Science.gov (United States)

Mondelli, C.; Sánchez del Río, M.; González, M. A.; Magazzú, A.; Cavallari, C.; Suárez, M.; García-Romero, E.; Romano, P.

2012-02-01

The Maya blue (MB) is an artificial pigment created between 500-800 A.D. and used in murals, pottery and sculptures by Mayas and other people in Mesoamerica. MB is resistant to age, acid, weathering, biodegradation and even modern chemical solvents, but the chemical reasons behind the resistance to chemical aggressions are still under debate. Water plays a fundamental role in the interactions between indigo and clay. The dynamics of the clay's zeolitic and structural water molecules during the formation of MB, usually stabilized by moderate heating, has been monitored by means of neutron inelastic scattering. Neutron incoherent scattering in these samples is only due to the hydrogen atoms, so the signal is very sensitive to the amount of released water, providing detailed information on the dehydration process. A simultaneous analysis of the coherent elastic scattering and the incoherent scattering allows observing and quantifying how the structure of the clay is affected by dehydration. Here we show that a quite resistant pigment can be obtained at room temperature simply by dehydrating a palygorskite-indigo mixture employing only vacuum, without any thermal treatment.

Socio-hydrologic modeling to understand and mediate the competition for water between agriculture development and environmental health: Murrumbidgee River basin, Australia

Science.gov (United States)

van Emmerik, T. H. M.; Li, Z.; Sivapalan, M.; Pande, S.; Kandasamy, J.; Savenije, H. H. G.; Chanan, A.; Vigneswaran, S.

2014-10-01

Competition for water between humans and ecosystems is set to become a flash point in the coming decades in many parts of the world. An entirely new and comprehensive quantitative framework is needed to establish a holistic understanding of that competition, thereby enabling the development of effective mediation strategies. This paper presents a modeling study centered on the Murrumbidgee River basin (MRB). The MRB has witnessed a unique system dynamics over the last 100 years as a result of interactions between patterns of water management and climate driven hydrological variability. Data analysis has revealed a pendulum swing between agricultural development and restoration of environmental health and ecosystem services over different stages of basin-scale water resource development. A parsimonious, stylized, quasi-distributed coupled socio-hydrologic system model that simulates the two-way coupling between human and hydrological systems of the MRB is used to mimic and explain dominant features of the pendulum swing. The model consists of coupled nonlinear ordinary differential equations that describe the interaction between five state variables that govern the co-evolution: reservoir storage, irrigated area, human population, ecosystem health, and environmental awareness. The model simulations track the propagation of the external climatic and socio-economic drivers through this coupled, complex system to the emergence of the pendulum swing. The model results point to a competition between human "productive" and environmental "restorative" forces that underpin the pendulum swing. Both the forces are endogenous, i.e., generated by the system dynamics in response to external drivers and mediated by humans through technology change and environmental awareness, respectively. Sensitivity analysis carried out with the model further reveals that socio-hydrologic modeling can be used as a tool to explain or gain insight into observed co-evolutionary dynamics of diverse

Ice crystallization in ultrafine water-salt aerosols: nucleation, ice-solution equilibrium, and internal structure.

Science.gov (United States)

Hudait, Arpa; Molinero, Valeria

2014-06-04

Atmospheric aerosols have a strong influence on Earth's climate. Elucidating the physical state and internal structure of atmospheric aqueous aerosols is essential to predict their gas and water uptake, and the locus and rate of atmospherically important heterogeneous reactions. Ultrafine aerosols with sizes between 3 and 15 nm have been detected in large numbers in the troposphere and tropopause. Nanoscopic aerosols arising from bubble bursting of natural and artificial seawater have been identified in laboratory and field experiments. The internal structure and phase state of these aerosols, however, cannot yet be determined in experiments. Here we use molecular simulations to investigate the phase behavior and internal structure of liquid, vitrified, and crystallized water-salt ultrafine aerosols with radii from 2.5 to 9.5 nm and with up to 10% moles of ions. We find that both ice crystallization and vitrification of the nanodroplets lead to demixing of pure water from the solutions. Vitrification of aqueous nanodroplets yields nanodomains of pure low-density amorphous ice in coexistence with vitrified solute rich aqueous glass. The melting temperature of ice in the aerosols decreases monotonically with an increase of solute fraction and decrease of radius. The simulations reveal that nucleation of ice occurs homogeneously at the subsurface of the water-salt nanoparticles. Subsequent ice growth yields phase-segregated, internally mixed, aerosols with two phases in equilibrium: a concentrated water-salt amorphous mixture and a spherical cap-like ice nanophase. The surface of the crystallized aerosols is heterogeneous, with ice and solution exposed to the vapor. Free energy calculations indicate that as the concentration of salt in the particles, the advance of the crystallization, or the size of the particles increase, the stability of the spherical cap structure increases with respect to the alternative structure in which a core of ice is fully surrounded by

Structure and dynamics of interfacial water. Role of hydratation water in the globular proteins dynamics

International Nuclear Information System (INIS)

Zanotti, J.M.

1997-01-01

This memoir includes five chapters. In the first chapter, are given the elements of the neutrons scattering theory that is used in this study. the second chapter is devoted to a general presentation of the interaction between biological macro molecule and water. The third part is dedicated to the study of the structure and the dynamics of interfacial water in the neighbouring of model systems, the vycor and the amorphous carbon. The results presented in this part are compared with these one relative to water dynamics at the C-phycocyanin surface. This study makes the object of the fourth chapter. Then, in the fifth and last chapter are discussed the results relative to the role of hydratation on the parv-albumin dynamics for which have been combined the neutron quasi elastic incoherent scattering and the nuclear magnetic resonance of the carbon 13 solid in natural abundance

"Choice" and destiny: the substrate composition and mechanical stability of settlement structures can mediate coral recruit fate in post-bleached reefs

Science.gov (United States)

Yadav, Shreya; Rathod, Pooja; Alcoverro, Teresa; Arthur, Rohan

2016-03-01

Increasingly frequent and intense ocean warming events seriously test the buffer and recovery capacities of tropical coral reefs. Post-disturbance, available settlement structures on a reef (often dead coral skeletons) vary considerably in their mechanical stability and substrate composition, critically influencing coral recruit settlement choice and fate. In the wake of a coral mass mortality in the Lakshadweep archipelago, we examine (1) the relative availability of recruit settlement structures (from stable to unstable: reef platform, dead massive coral, consolidated rubble, dead corymbose coral, dead tabular coral, and unconsolidated rubble) in 12 recovering reefs across three atolls in the archipelago, (2) the substrate composition [crustose coralline algae (CCA), mixed turf, macroalgae] of these structural forms, and (3) whether the choice and fate of young coral are mediated by the substrate and stability of different structural forms. For this, we measured the abundance and distribution of recruit (<1 cm), juvenile (1-5 cm), and young adult (5-10) corals of 24 common coral genera. Four years after the mass mortality, reefs differed considerably in composition of settlement structures. The structures themselves varied significantly in substrate cover with dead tables largely covered in CCA [60 ± 6.05 % (SE)] and dead corymbose coral dominated by mixed turf (61.83 ± 3.8 %). The youngest visible recruits (<1 cm) clearly preferred CCA-rich structures such as dead massives and tables. However, older size classes were rarely found on unstable structures (strongly "avoiding" tables, Ivlev's electivity index, E = -0.5). Our results indicate that while substrate cover might mediate coral choice, the mechanical stability of settlement structures is critical in determining post-settlement coral survival. The composition and availability of settlement structures on a reef may serve as a characteristic signature of its recovery potential, aiding in assessments of reef

Mediation Analysis with Multiple Mediators.

Science.gov (United States)

VanderWeele, T J; Vansteelandt, S

2014-01-01

Recent advances in the causal inference literature on mediation have extended traditional approaches to direct and indirect effects to settings that allow for interactions and non-linearities. In this paper, these approaches from causal inference are further extended to settings in which multiple mediators may be of interest. Two analytic approaches, one based on regression and one based on weighting are proposed to estimate the effect mediated through multiple mediators and the effects through other pathways. The approaches proposed here accommodate exposure-mediator interactions and, to a certain extent, mediator-mediator interactions as well. The methods handle binary or continuous mediators and binary, continuous or count outcomes. When the mediators affect one another, the strategy of trying to assess direct and indirect effects one mediator at a time will in general fail; the approach given in this paper can still be used. A characterization is moreover given as to when the sum of the mediated effects for multiple mediators considered separately will be equal to the mediated effect of all of the mediators considered jointly. The approach proposed in this paper is robust to unmeasured common causes of two or more mediators.

Structure of ionic liquid-water mixtures at interfaces: x-ray and neutron reflectometry studies

International Nuclear Information System (INIS)

Lauw, Yansen; Rodopoulos, Theo; Horne, Mike; Follink, Bart; Hamilton, Bill; Knott, Robert; Nelson, Andy

2009-01-01

Full text: Fundamental studies on the effect of water in ionic liquids are necessary since the overall performance of ionic liquids in many industrial applications is often hampered by the presence of water.[1] Based on this understanding, the surface and interfacial structures of 1-butyl-1methylpyrrolidinium trifluoromethylsulfonylimide [C4mpyr][NTf2] ionic liquid-water mixtures were probed using x-ray and neutron reflectometry techniques. At the gas-liquid surface, a thick cation+water layer was detected next to the phase boundary, followed by an increasing presence of anion towards the bulk. The overall thickness of the surface exhibits non-monotonic trends with an increasing water content, which explains similar phenomenological trends in surface tension reported in the literature.[2] At an electrified interface, the interfacial structure of pure ionic liquids probed by neutron reflectometry shows similar trends to those predicted by a mean-field model.[3] However, the presence of water within the electrical double-layer is less obvious, although it is widely known that water reduces electrochemical window of ionic liquids. To shed light on this issue, further studies are currently in progress.

Interactions between soil texture, water, and nutrients control patterns of biocrusts abundance and structure

Science.gov (United States)

Young, Kristina; Bowker, Matthew; Reed, Sasha; Howell, Armin

2017-04-01

Heterogeneity in the abiotic environment structures biotic communities by controlling niche space and parameters. This has been widely observed and demonstrated in vascular plant and other aboveground communities. While soil organisms are presumably also strongly influenced by the physical and chemical dimensions of the edaphic environment, there are fewer studies linking the development, structure, productivity or function of surface soil communities to specific edaphic gradients. Here, we use biological soil crusts (biocrusts) as a model system to determine mechanisms regulating community structure of soil organisms. We chose soil texture to serve as an edaphic gradient because of soil texture's influence over biocrust distribution on a landscape level. We experimentally manipulated texture in constructed soil, and simultaneously manipulated two main outcomes of texture, water and nutrient availability, to determine the mechanism underlying texture's influence on biocrust abundance and structure. We grew biocrust communities from a field-sourced inoculum on four different soil textures, sieved from the same parent soil material, manipulating watering levels and nutrient additions across soil textures in a full-factorial design over a 5-month period of time. We measured abundance and structure of biocrusts over time, and measured two metrics of function, N2 fixation rates and soil stabilization, at the conclusion of the experiment. Our results showed finer soil textures resulted in faster biocrust community development and dominance by mosses, whereas coarser textures grew more slowly and had biocrust communities dominated by cyanobacteria and lichen. Additionally, coarser textured soils contained cyanobacterial filaments significantly deeper into the soil profile than fine textured soils. N2-fixation values increased with increasing moss cover and decreased with increasing cyanobacterial cover, however, the rate of change depended on soil texture and water amount

Animal Hairs as Water-stimulated Shape Memory Materials: Mechanism and Structural Networks in Molecular Assemblies

Science.gov (United States)

Xiao, Xueliang; Hu, Jinlian

2016-05-01

Animal hairs consisting of α-keratin biopolymers existing broadly in nature may be responsive to water for recovery to the innate shape from their fixed deformation, thus possess smart behavior, namely shape memory effect (SME). In this article, three typical animal hair fibers were first time investigated for their water-stimulated SME, and therefrom to identify the corresponding net-points and switches in their molecular and morphological structures. Experimentally, the SME manifested a good stability of high shape fixation ratio and reasonable recovery rate after many cycles of deformation programming under water stimulation. The effects of hydration on hair lateral size, recovery kinetics, dynamic mechanical behaviors and structural components (crystal, disulfide and hydrogen bonds) were then systematically studied. SME mechanisms were explored based on the variations of structural components in molecular assemblies of such smart fibers. A hybrid structural network model with single-switch and twin-net-points was thereafter proposed to interpret the water-stimulated shape memory mechanism of animal hairs. This original work is expected to provide inspiration for exploring other natural materials to reveal their smart functions and natural laws in animals including human as well as making more remarkable synthetic smart materials.

ReaxFF molecular dynamics simulation of intermolecular structure formation in acetic acid-water mixtures at elevated temperatures and pressures

Science.gov (United States)

Sengul, Mert Y.; Randall, Clive A.; van Duin, Adri C. T.

2018-04-01

The intermolecular structure formation in liquid and supercritical acetic acid-water mixtures was investigated using ReaxFF-based molecular dynamics simulations. The microscopic structures of acetic acid-water mixtures with different acetic acid mole fractions (1.0 ≥ xHAc ≥ 0.2) at ambient and critical conditions were examined. The potential energy surface associated with the dissociation of acetic acid molecules was calculated using a metadynamics procedure to optimize the dissociation energy of ReaxFF potential. At ambient conditions, depending on the acetic acid concentration, either acetic acid clusters or water clusters are dominant in the liquid mixture. When acetic acid is dominant (0.4 ≤ xHAc), cyclic dimers and chain structures between acetic acid molecules are present in the mixture. Both structures disappear at increased water content of the mixture. It was found by simulations that the acetic acid molecules released from these dimer and chain structures tend to stay in a dipole-dipole interaction. These structural changes are in agreement with the experimental results. When switched to critical conditions, the long-range interactions (e.g., second or fourth neighbor) disappear and the water-water and acetic acid-acetic acid structural formations become disordered. The simulated radial distribution function for water-water interactions is in agreement with experimental and computational studies. The first neighbor interactions between acetic acid and water molecules are preserved at relatively lower temperatures of the critical region. As higher temperatures are reached in the critical region, these interactions were observed to weaken. These simulations indicate that ReaxFF molecular dynamics simulations are an appropriate tool for studying supercritical water/organic acid mixtures.

Efficiency of temporary storage of geothermal waters in a lake system: Monitoring the changes of water quality and bacterial community structures.

Science.gov (United States)

Szirányi, Barbara; Krett, Gergely; Kosáros, Tünde; Janurik, Endre; Pekár, Ferenc; Márialigeti, Károly; Borsodi, Andrea K

2017-12-01

Disposal of used geothermal waters in Hungary often means temporary storage in reservoir lakes to reduce temperature and improve water quality. In this study, the physical and chemical properties and changes in the bacterial community structure of a reservoir lake system in southeast region of Hungary were monitored and compared through 2 years, respectively. The values of biological oxygen demand, concentrations of ammonium ion, total inorganic nitrogen, total phosphorous, and total phenol decreased, whereas oxygen saturation, total organic nitrogen, pH, and conductivity increased during the storage period. Bacterial community structure of water and sediment samples was compared by denaturing gradient gel electrophoresis (DGGE) following the amplification of the 16S rRNA gene. According to the DGGE patterns, greater seasonal than spatial differences of bacterial communities were revealed in both water and sediment of the lakes. Representatives of the genera Arthrospira and Anabaenopsis (cyanobacteria) were identified as permanent and dominant members of the bacterial communities.

Stomatal density and metabolic determinants mediate salt stress adaptation and water use efficiency in basil (Ocimum basilicum L.).

Science.gov (United States)

Barbieri, Giancarlo; Vallone, Simona; Orsini, Francesco; Paradiso, Roberta; De Pascale, Stefania; Negre-Zakharov, Florence; Maggio, Albino

2012-11-15

Increasing salinity tolerance and water-use efficiency in crop plants are two major challenges that agriculture must face in the next decades. Many physiological mechanisms and molecular components mediating crop response to environmental stresses have been identified. However, the functional inter-links between stress adaptation responses have not been completely understood. Using two basil cultivars (Napoletano and Genovese) with contrasting ability to respond to salt stress, here we demonstrate that reduced stomatal density, high ascorbate level and polyphenol oxidase (PPO) activity coordinately contribute to improve basil adaptation and water use efficiency (WUE) in saline environment. The constitutively reduced stomatal density was associated with a "delayed" accumulation of stress molecules (and growth inhibiting signals) such as abscisic acid (ABA) and proline, in the more tolerant Genovese. Leaf volatile profiling also revealed cultivar-specific patterns, which may suggest a role for the volatile phenylpropanoid eugenol and monoterpenes in conferring stress tolerance via antioxidant and signalling functions. Copyright © 2012 Elsevier GmbH. All rights reserved.

Water-Mediated Photochemical Treatments for Low-Temperature Passivation of Metal-Oxide Thin-Film Transistors.

Science.gov (United States)

Heo, Jae Sang; Jo, Jeong-Wan; Kang, Jingu; Jeong, Chan-Yong; Jeong, Hu Young; Kim, Sung Kyu; Kim, Kwanpyo; Kwon, Hyuck-In; Kim, Jaekyun; Kim, Yong-Hoon; Kim, Myung-Gil; Park, Sung Kyu

2016-04-27

The low-temperature electrical passivation of an amorphous oxide semiconductor (AOS) thin-film transistor (TFT) is achieved by a deep ultraviolet (DUV) light irradiation-water treatment-DUV irradiation (DWD) method. The water treatment of the first DUV-annealed amorphous indium-gallium-zinc-oxide (a-IGZO) thin film is likely to induce the preferred adsorption of water molecules at the oxygen vacancies and leads to subsequent hydroxide formation in the bulk a-IGZO films. Although the water treatment initially degraded the electrical performance of the a-IGZO TFTs, the second DUV irradiation on the water-treated devices may enable a more complete metal-oxygen-metal lattice formation while maintaining low oxygen vacancies in the oxide films. Overall, the stable and dense metal-oxygen-metal (M-O-M) network formation could be easily achieved at low temperatures (below 150 °C). The successful passivation of structural imperfections in the a-IGZO TFTs, such as hydroxyl group (OH-) and oxygen vacancies, mainly results in the enhanced electrical performances of the DWD-processed a-IGZO TFTs (on/off current ratio of 8.65 × 10(9), subthreshold slope of 0.16 V/decade, an average mobility of >6.94 cm(2) V(-1) s(-1), and a bias stability of ΔVTH IGZO TFTs.

Generation of shockwave and vortex structures at the outflow of a boiling water jet

Science.gov (United States)

Alekseev, M. V.; Lezhnin, S. I.; Pribaturin, N. A.; Sorokin, A. L.

2014-12-01

Results of numerical simulation for shock waves and generation of vortex structures during unsteady outflow of boiling liquid jet are presented. The features of evolution of shock waves and vortex structures formation during unsteady outflow of boiling water are compared with corresponding structures during unsteady gas outflow.

Effect of low-intensity electromagnetic radiation on structurization properties of bacterial lipopolysaccharide

Directory of Open Access Journals (Sweden)

Grigory E. Brill

2014-09-01

Full Text Available Purpose — to investigate the effects of low-intensity electromagnetic radiation on the process of dehydration selforganization of bacterial lipopolysaccharide (LPS. Material and Methods — The method of wedge dehydration has been used to study the structure formation of bacterial LPS. Image-phases analysis included their qualitative characteristics, as well as the calculation of quantitative indicators, followed by statistical analysis. Results — Low-intensity ultra high frequency (UHF radiation (1 GHz, 0.1 μW/cm2, 10 min has led to the changes in the suspension system of the LPS-saline reflected in the kinetics of structure formation. Conclusion — 1 GHz corresponds to the natural frequency of oscillation of water clusters and, presumably, the effect of UHF on structure of LPS mediates through the changes in water-salt environment. Under these conditions, properties of water molecules of hydration and possibly the properties of hydrophobic and hydrophilic regions in the molecule of LPS, which can affect the ability of toxin molecules to form aggregates change. Therefore the LPS structure modification may result in the change of its toxic properties.

Does white matter structure or hippocampal volume mediate associations between cortisol and cognitive ageing?

Science.gov (United States)

Cox, Simon R.; MacPherson, Sarah E.; Ferguson, Karen J.; Royle, Natalie A.; Maniega, Susana Muñoz; Hernández, Maria del C. Valdés; Bastin, Mark E.; MacLullich, Alasdair M.J.; Wardlaw, Joanna M.; Deary, Ian J.

2015-01-01

Elevated glucocorticoid (GC) levels putatively damage specific brain regions, which in turn may accelerate cognitive ageing. However, many studies are cross-sectional or have relatively short follow-up periods, making it difficult to relate GCs directly to changes in cognitive ability with increasing age. Moreover, studies combining endocrine, MRI and cognitive variables are scarce, measurement methods vary considerably, and formal tests of the underlying causal hypothesis (cortisol → brain → cognition) are absent. In this study, 90 men, aged 73 years, provided measures of fluid intelligence, processing speed and memory, diurnal and reactive salivary cortisol and two measures of white matter (WM) structure (WM hyperintensity volume from structural MRI and mean diffusivity averaged across 12 major tracts from diffusion tensor MRI), hippocampal volume, and also cognitive ability at age 11. We tested whether negative relationships between cognitive ageing differences (over more than 60 years) and salivary cortisol were significantly mediated by WM and hippocampal volume. Significant associations between reactive cortisol at 73 and cognitive ageing differences between 11 and 73 (r = −.28 to −.36, p cognition associations (cognitive ageing differences from childhood to the early 70s, partly via brain WM structure. PMID:26298692

New potentional of high-speed water jet technology for renovating concrete structures

Science.gov (United States)

Bodnárová, L.; Sitek, L.; Hela, R.; Foldyna, J.

2011-06-01

The paper discusses the background and results of research focused on the action of a high-speed water jet on concrete with different qualities. The sufficient and careful removal of degraded concrete layers is very important for the renovation of concrete structures. High-speed water jet technology is one of the most common methods used for removing degraded concrete layers. Different types of high-speed water jets were tested in the experimental part. The classical technology of a single continuous water jet generated with one nozzle was tested as well as the technology of revolving water jets generated by multiple nozzles (used mainly for the renovation of larger areas). A continuous flat water jet and pulsating flat water jet were tested the first time, because the connection of a water jet with the acoustic generator of a pulsating jet offers new possibilities for the use of a water jet (see [1] and [2]). A water jet with such a modification is capable of efficient action and can even be used for cutting solid concrete with a relatively low consumption of energy. A flat pulsating water jet which can be newly used for renovation seems to be a promising technology.

Water and the Interior Structure of Terrestrial Planets and Icy Bodies

Science.gov (United States)

Monteux, J.; Golabek, G. J.; Rubie, D. C.; Tobie, G.; Young, E. D.

2018-02-01

Water content and the internal evolution of terrestrial planets and icy bodies are closely linked. The distribution of water in planetary systems is controlled by the temperature structure in the protoplanetary disk and dynamics and migration of planetesimals and planetary embryos. This results in the formation of planetesimals and planetary embryos with a great variety of compositions, water contents and degrees of oxidation. The internal evolution and especially the formation time of planetesimals relative to the timescale of radiogenic heating by short-lived 26Al decay may govern the amount of hydrous silicates and leftover rock-ice mixtures available in the late stages of their evolution. In turn, water content may affect the early internal evolution of the planetesimals and in particular metal-silicate separation processes. Moreover, water content may contribute to an increase of oxygen fugacity and thus affect the concentrations of siderophile elements within the silicate reservoirs of Solar System objects. Finally, the water content strongly influences the differentiation rate of the icy moons, controls their internal evolution and governs the alteration processes occurring in their deep interiors.

Distortions of the calcite and aragonite atomic structures from interstitial water

Energy Technology Data Exchange (ETDEWEB)

Sinha, S.; Rez, P., E-mail: Peter.Rez@asu.edu

2015-05-01

Amorphous calcium carbonate (ACC), as observed by diffraction or infra-red spectroscopy, is especially significant as a precursor in biomineralization. The atomic structure and mechanisms for transformation to the crystalline phases are still unknown. It is conceivable that insertion of water molecules could give rise to distortions that result in the observed diffraction patterns and infrared spectra. We use the VASP density functional theory code to relax model supercells with 24 formula units of CaCO{sub 3} where we have inserted up to 5 water molecules, corresponding to 3.75 wt%. The main effect is tilting of the carbonate planes, which can be as high as 50°. This leads to a range of Ca–O distances that are consistent with the observed changes in the IR spectra in ACC. The spread in cation–cation distances is not enough to destroy coherent diffraction from regions 70 nm across, and so does not explain amorphous diffraction profiles. - Highlights: • Low concentrations of water in the calcite or aragonite structures lead to tilting of the carbonate planes. • This is consistent with IR observations from amorphous calcium carbonate. • It does not explain amorphous diffraction patterns.

Seismic response of elevated rectangular water tanks considering soil structure interaction

Science.gov (United States)

Visuvasam, J.; Simon, J.; Packiaraj, J. S.; Agarwal, R.; Goyal, L.; Dhingra, V.

2017-11-01

The overhead staged water tanks are susceptible for high lateral forces during earthquakes. Due to which, the failure of beam-columns joints, framing elements and toppling of tanks arise. To avoid such failures, they are analyzed and designed for lateral forced induced by devastating earthquakes assuming the base of the structures are fixed and considering functional needs, response reduction, soil types and severity of ground shaking. In this paper, the flexible base was provided as spring stiffness in order to consider the effect of soil properties on the seismic behaviour of water tanks. A linear time history earthquake analysis was performed using SAP2000. Parametric studies have been carried out based on various types of soils such as soft, medium and hard. The soil stiffness values highly influence the time period and base shear of the structure. The ratios of time period of flexible to fixed base and base shear of flexible to fixed base were observed against capacities of water tank and the overall height of the system. The both responses are found to be increased as the flexibility of soil medium decreases

Structural investigation of water-soluble polysaccharides extracted from the fruit bodies of Coprinus comatus

NARCIS (Netherlands)

Li, Bo; Dobruchowska, Justyna M.; Gerwig, Gerrit J.; Dijkhuizen, Lubbert; Kamerling, Johannis P.

2013-01-01

Water-soluble polysaccharide material, extracted from the stipes of the fruit bodies of Coprinus comatus by hot water, was fractionated by sequential weak anion-exchange and size-exclusion chromatography. The relevant fractions were subjected to structural analysis, including (D/L)

A General Approach to Causal Mediation Analysis

Science.gov (United States)

Imai, Kosuke; Keele, Luke; Tingley, Dustin

2010-01-01

Traditionally in the social sciences, causal mediation analysis has been formulated, understood, and implemented within the framework of linear structural equation models. We argue and demonstrate that this is problematic for 3 reasons: the lack of a general definition of causal mediation effects independent of a particular statistical model, the…

Pressure loadings of Soviet-designed VVER [Water-Cooled, Water-Moderated Energy Reactor] reactor release mitigation structures from large-break LOCAs

International Nuclear Information System (INIS)

Sienicki, J.J.; Horak, W.C.

1989-01-01

Analyses have been carried out of the pressurization of the accident release mitigation structures of Soviet-designed VVER (Water-Cooled, Water-Moderated Energy Reactor) pressurized water reactors following large-break loss-of-coolant accidents. Specific VVER systems for which calculations were performed are the VVER-440 model V230, VVER-440 model V213, and VVER-1000 model V320. Descriptions of the designs of these and other VVER models are contained in the report DOE/NE-0084. The principal objective of the current analyses is to calculate the time dependent pressure loadings inside the accident localization or containment structures immediately following the double-ended guillotine rupture of a primary coolant pipe. In addition, the pressures are compared with the results of calculations of the response of the structures to overpressure. Primary coolant system thermal hydraulic conditions and the fluid conditions at the break location were calculated with the RETRAN-02 Mod2 computer code (Agee, 1984). Pressures and temperatures inside the building accident release mitigation structures were obtained from the PACER (Pressurization Accompanying Coolant Escape from Ruptures) multicompartment containment analysis code developed at Argonne National Laboratory. The analyses were carried out using best estimate models and conditions rather than conservative, bounding-type assumptions. In particular, condensation upon structure and equipment was calculated using correlations based upon analyses of the HDR, Marviken, and Battelle Frankfurt containment loading experiments. The intercompartment flow rates incorporate an effective discharge coefficient and liquid droplet carryover fraction given by expressions of Schwan determined from analyses of the Battelle Frankfurt and Marviken tests. 5 refs., 4 figs

Surfactant-Mediated Growth Revisited

International Nuclear Information System (INIS)

Meyerheim, H. L.; Sander, D.; Popescu, R.; Pan, W.; Kirschner, J.; Popa, I.

2007-01-01

The x-ray structure analysis of the oxygen-surfactant-mediated growth of Ni on Cu(001) identifies up to 0.15 monolayers of oxygen in subsurface octahedral sites. This questions the validity of the general view that surfactant oxygen floats on top of the growing Ni film. Rather, the surfactant action is ascribed to an oxygen-enriched zone extending over the two topmost layers. Surface stress measurements support this finding. Our results have important implications for the microscopic understanding of surfactant-mediated growth and the change of the magnetic anisotropy of the Ni films

Ombuds’ corner: Consider mediation - some rules

CERN Multimedia

Vincent Vuillemin

2013-01-01

Mediation is a structured process in which an external party, called a mediator, helps participants generate and evaluate options that would allow them to reach a mutual agreement. It is an informal and confidential process.   The mediator does not have the power to impose an agreement on the parties, who should find it by themselves. However, the mediator controls the process. He arranges the meetings in agreement with the parties, and coordinates the details (concerning the speaking times, for example) and ensures that the parties respect of the rules which have been agreed on. He also favours advancing of the process towards a solution. The mediation process is centred on the search for a solution and a mutual agreement. In such a process, the mediator takes a neutral and impartial position, and does not advocate for a single party. He favours good communication between the parties, and will ensure that mutual respect is maintained and that the correct language is used during the discussi...

Structural Modifications of Fructans in Aloe barbadensis Miller (Aloe Vera) Grown under Water Stress.

Science.gov (United States)

Salinas, Carlos; Handford, Michael; Pauly, Markus; Dupree, Paul; Cardemil, Liliana

2016-01-01

Aloe barbadensis Miller (Aloe vera) has a Crassulaceae acid metabolism which grants the plant great tolerance to water restrictions. Carbohydrates such as acemannans and fructans are among the molecules responsible for tolerating water deficit in other plant species. Nevertheless, fructans, which are prebiotic compounds, have not been described nor studied in Aloe vera, whose leaf gel is known to possess beneficial pharmaceutical, nutritional and cosmetic properties. As Aloe vera is frequently cultivated in semi-arid conditions, like those found in northern Chile, we investigated the effect of water deficit on fructan composition and structure. For this, plants were subjected to different irrigation regimes of 100%, 75%, 50% and 25% field capacity (FC). There was a significant increase in the total sugars, soluble sugars and oligo and polyfructans in plants subjected to water deficit, compared to the control condition (100% FC) in both leaf tips and bases. The amounts of fructans were also greater in the bases compared to the leaf tips in all water treatments. Fructans also increase in degree of polymerization with increasing water deficit. Glycosidic linkage analyses by GC-MS, led to the conclusion that there are structural differences between the fructans present in the leaves of control plants with respect to plants irrigated with 50% and 25% FC. Therefore, in non-stressed plants, the inulin, neo-inulin and neo-levan type of fructans predominate, while in the most stressful conditions for the plant, Aloe vera also synthesizes fructans with a more branched structure, the neofructans. To our knowledge, the synthesis and the protective role of neo-fructans under extreme water deficit has not been previously reported.

Strong cooperative effect of oppositely charged surfactant mixtures on their adsorption and packing at the air-water interface and interfacial water structure.

Science.gov (United States)

Nguyen, Khoi T; Nguyen, Tuan D; Nguyen, Anh V

2014-06-24

Remarkable adsorption enhancement and packing of dilute mixtures of water-soluble oppositely-charged surfactants, sodium dodecyl sulfate (SDS) and dodecyl amine hydrochloride (DAH), at the air-water interface were observed by using sum frequency generation spectroscopy and tensiometry. The interfacial water structure was also observed to be significantly influenced by the SDS-DAH mixtures, differently from the synergy of the single surfactants. Most strikingly, the obtained spectroscopic evidence suggests that the interfacial hydrophobic alkyl chains of the binary mixtures assemble differently from those of single surfactants. This study highlights the significance of the cooperative interaction between the headgroups of oppositely charged binary surfactant systems and subsequently provides some insightful observations about the molecular structure of the air-aqueous interfacial water molecules and, more importantly, about the packing nature of the surfactant hydrophobic chains of dilute SDS-DAH mixtures of concentration below 1% of the CMC.

Slowing the Starch Digestion by Structural Modification through Preparing Zein/Pectin Particle Stabilized Water-in-Water Emulsion.

Science.gov (United States)

Chen, Jia-Feng; Guo, Jian; Zhang, Tao; Wan, Zhi-Li; Yang, Juan; Yang, Xiao-Quan

2018-04-25

Slowing the digestion of starch is one of the dominant concerns in the food industry. A colloidal structural modification strategy for solving this problem was proposed in this work. Due to thermodynamic incompatibility between two biopolymers, water/water emulsion of waxy corn starch (WCS) droplets dispersed in a continuous aqueous guar gum (GG) was prepared, and zein particles (ZPs), obtained by antisolvent precipitation and pectin modification, were used as stabilizer. As the ratio of zein to pectin in the particles was 1:1, their wetting properties in the two polysaccharides were similar, which made them accumulate at the interface and cover the WCS-rich droplets. The analysis of digestibility curves indicated that a rapid (rate constant k 1 : 0.145 min -1 ) and a slow phase ( k 2 : 0.022 min -1 ) existed during WCS digestion. However, only one slow phase ( k 2 : 0.019 min -1 ) was found in the WCS/GG emulsion, suggesting that this structure was effective in slowing starch digestion.

Geostatistical investigation into the temporal evolution of spatial structure in a shallow water table

Directory of Open Access Journals (Sweden)

S. W. Lyon

2006-01-01

Full Text Available Shallow water tables near-streams often lead to saturated, overland flow generating areas in catchments in humid climates. While these saturated areas are assumed to be principal biogeochemical hot-spots and important for issues such as non-point pollution sources, the spatial and temporal behavior of shallow water tables, and associated saturated areas, is not completely understood. This study demonstrates how geostatistical methods can be used to characterize the spatial and temporal variation of the shallow water table for the near-stream region. Event-based and seasonal changes in the spatial structure of the shallow water table, which influences the spatial pattern of surface saturation and related runoff generation, can be identified and used in conjunction to characterize the hydrology of an area. This is accomplished through semivariogram analysis and indicator kriging to produce maps combining soft data (i.e., proxy information to the variable of interest representing general shallow water table patterns with hard data (i.e., actual measurements that represent variation in the spatial structure of the shallow water table per rainfall event. The area used was a hillslope in the Catskill Mountains region of New York State. The shallow water table was monitored for a 120 m×180 m near-stream region at 44 sampling locations on 15-min intervals. Outflow of the area was measured at the same time interval. These data were analyzed at a short time interval (15 min and at a long time interval (months to characterize the changes in the hydrologic behavior of the hillslope. Indicator semivariograms based on binary-transformed ground water table data (i.e., 1 if exceeding the time-variable median depth to water table and 0 if not were created for both short and long time intervals. For the short time interval, the indicator semivariograms showed a high degree of spatial structure in the shallow water table for the spring, with increased range

Trends and Consumption Structures of China’s Blue and Grey Water Footprint

Directory of Open Access Journals (Sweden)

Huixiao Wang

2018-04-01

Full Text Available Water footprint has become a common method to study the water resources utilization in recent years. By using input–output analysis and dilution theory, the internal water footprint, blue water footprint and grey water footprint of China from 2002 to 2012 were estimated, and the consumption structure of water footprint and virtual water trade were analyzed. The results show: (1 From 2002 to 2012, the average annual internal water footprint was 3.83 trillion m3 in China, of which the blue water footprint was 0.25 trillion m3, and the grey water footprint was 3.58 trillion m3 (with Grade III water standard accounting; both the internal water footprint and grey water footprint experienced decreasing trends from 2002 to 2012, except for a dramatic increase in 2010; (2 Average annual virtual blue water footprint was the greatest in agriculture (39.2%, while tertiary industry (27.5% and food and tobacco processing (23.7% were the top two highest for average annual virtual grey water footprint; (3 Virtual blue water footprint in most sectors showed increasing trends due to the increase of final demand, while virtual grey water footprint in most sectors showed decreasing trends due to the decreases of total return water coefficients and conversion coefficients of virtual grey water footprint; (4 For water resources, China was self-reliant: the water used for producing the products and services to meet domestic consumption was taken domestically; meanwhile, China exported virtual water to other countries, which aggravated the water stress in China.

Multistep Cylindrical Structure Analysis at Normal Incidence Based on Water-Substrate Broadband Metamaterial Absorbers

Science.gov (United States)

Fang, Chonghua

2018-01-01

A new multistep cylindrical structure based on water-substrate broadband metamaterial absorbers is designed to reduce the traditional radar cross-section (RCS) of a rod-shaped object. The proposed configuration consists of two distinct parts. One of these components is formed by a four-step cylindrical metal structure, whereas the other one is formed by a new water-substrate broadband metamaterial absorber. The designed structure can significantly reduce the radar cross section more than 10 dB from 4.58 to 18.42 GHz which is the 86.5 % bandwidth of from C-band to 20 GHz. The results of measurement show reasonably good accordance with the simulated ones, which verifies the ability and effect of the proposed design.

Loss of Progesterone Receptor-Mediated Actions Induce Preterm Cellular and Structural Remodeling of the Cervix and Premature Birth

Science.gov (United States)

Yellon, Steven M.; Dobyns, Abigail E.; Beck, Hailey L.; Kurtzman, James T.; Garfield, Robert E.; Kirby, Michael A.

2013-01-01

A decline in serum progesterone or antagonism of progesterone receptor function results in preterm labor and birth. Whether characteristics of premature remodeling of the cervix after antiprogestins or ovariectomy are similar to that at term was the focus of the present study. Groups of pregnant rats were treated with vehicle, a progesterone receptor antagonist (onapristone or mifepristone), or ovariectomized on day 17 postbreeding. As expected, controls given vehicle delivered at term while rats delivered preterm after progesterone receptor antagonist treatment or ovariectomy. Similar to the cervix before term, the preterm cervix of progesterone receptor antagonist-treated rats was characterized by reduced cell nuclei density, decreased collagen content and structure, as well as a greater presence of macrophages per unit area. Thus, loss of nuclear progesterone receptor-mediated actions promoted structural remodeling of the cervix, increased census of resident macrophages, and preterm birth much like that found in the cervix at term. In contrast to the progesterone receptor antagonist-induced advance in characteristics associated with remodeling, ovariectomy-induced loss of systemic progesterone did not affect hypertrophy, extracellular collagen, or macrophage numbers in the cervix. Thus, the structure and macrophage census in the cervix appear sufficient for premature ripening and birth to occur well before term. With progesterone receptors predominantly localized on cells other than macrophages, the findings suggest that interactions between cells may facilitate the loss of progesterone receptor-mediated actions as part of a final common mechanism that remodels the cervix in certain etiologies of preterm and with parturition at term. PMID:24339918

Heterogeneous structure and solvation dynamics of DME/water binary mixtures: A combined spectroscopic and simulation investigation

Science.gov (United States)

Das Mahanta, Debasish; Rana, Debkumar; Patra, Animesh; Mukherjee, Biswaroop; Mitra, Rajib Kumar

2018-05-01

Water is often found in (micro)-heterogeneous environments and therefore it is necessary to understand their H-bonded network structure in such altered environments. We explore the structure and dynamics of water in its binary mixture with relatively less polar small biocompatible amphiphilic molecule 1,2-Dimethoxyethane (DME) by a combined spectroscopic and molecular dynamics (MD) simulation study. Picosecond (ps) resolved fluorescence spectroscopy using coumarin 500 as the fluorophore establishes a non-monotonic behaviour of the mixture. Simulation studies also explore the various possible H-bond formations between water and DME. The relative abundance of such different water species manifests the heterogeneity in the mixture.

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

OpenAIRE

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

2004-01-01

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

Method to study water hammer with fluid-structure interaction in spatial pipe

International Nuclear Information System (INIS)

Xi Zhide; Ma Jianzhong; Sun Lei

2013-01-01

The theory of coupling 4-function models and its solution approach are first introduced in this paper, and the method of CFD to calculate fluid-structure interaction is also introduced. Finally, the model in related reference is applied with this method to simulate the process of water hammer. By CFD calculation for the classical water hammer, the numerical scheme and grid are selected, and the results of CFD are compared with reference. The results show that the method in this paper can be used in more complex pipe system to simulate the water hammer effect. (authors)

Enzyme mediated synthesis of polypyrrole in the presence of chondroitin sulfate and redox mediators of natural origin

International Nuclear Information System (INIS)

Grijalva-Bustamante, G.A.; Evans-Villegas, A.G.; Castillo-Castro, T. del; Castillo-Ortega, M.M.; Cruz-Silva, R.; Huerta, F.; Morallón, E.

2016-01-01

Polypyrrole (PPy) was synthesized by enzyme mediated oxidation of pyrrole using naturally occurring compounds as redox mediators. The catalytic mechanism is an enzymatic cascade reaction in which hydrogen peroxide is the oxidizer and soybean peroxidase, in the presence of acetosyringone, syringaldehyde or vanillin, acts as a natural catalysts. The effect of the initial reaction composition on the polymerization yield and electrical conductivity of PPy was analyzed. Morphology of the PPy particles was studied by scanning electron microscopy and transmission electron microscopy whereas the chemical structure was studied by X-ray photoelectron and Fourier transformed infrared spectroscopic techniques. The redox mediators increased the polymerization yield without a significant modification of the electronic structure of PPy. The highest conductivity of PPy was reached when chondroitin sulfate was used simultaneously as dopant and template during pyrrole polymerization. Electroactive properties of PPy obtained from natural precursors were successfully used in the amperometric quantification of uric acid concentrations. PPy increases the amperometric sensitivity of carbon nanotube screen-printed electrodes toward uric acid detection. - Highlights: • A new method of pyrrole polymerization using naturally occurring redox mediators and doping agents was studied. • The catalytic efficiency of different redox mediators toward pyrrole oxidation was evaluated. • Two different naturally occurring polymers were studied as bifunctional steric stabilizer/doping agents. • Polypyrrole improves the amperometric response of carbon nanotube screen printed electrodes toward uric acid sensing.

Enzyme mediated synthesis of polypyrrole in the presence of chondroitin sulfate and redox mediators of natural origin

Energy Technology Data Exchange (ETDEWEB)

Grijalva-Bustamante, G.A. [Departamento de Investigación en Polímeros y Materiales, Universidad de Sonora, CP 83000 Hermosillo, Sonora (Mexico); Evans-Villegas, A.G. [Departamento de Ciencias Químico Biológicas, Universidad de Sonora, CP 83000 Hermosillo, Sonora (Mexico); Castillo-Castro, T. del, E-mail: terecat@polimeros.uson.mx [Departamento de Investigación en Polímeros y Materiales, Universidad de Sonora, CP 83000 Hermosillo, Sonora (Mexico); Castillo-Ortega, M.M. [Departamento de Investigación en Polímeros y Materiales, Universidad de Sonora, CP 83000 Hermosillo, Sonora (Mexico); Cruz-Silva, R. [Research Center for Exotic Nanocarbons, Shinshu University, 4-17-1 Wakasato, 380-8553, Nagano (Japan); Huerta, F. [Departamento Ingeniería Textil y Papelera, Universitat Politecnica de Valencia, Plaza Ferrandiz y Carbonell, 1, E-03801 Alcoy (Spain); Morallón, E. [Departamento Química Física e Instituto Universitario de Materiales, Universidad de Alicante, Ap. 99, E-03080 Alicante (Spain)

2016-06-01

Polypyrrole (PPy) was synthesized by enzyme mediated oxidation of pyrrole using naturally occurring compounds as redox mediators. The catalytic mechanism is an enzymatic cascade reaction in which hydrogen peroxide is the oxidizer and soybean peroxidase, in the presence of acetosyringone, syringaldehyde or vanillin, acts as a natural catalysts. The effect of the initial reaction composition on the polymerization yield and electrical conductivity of PPy was analyzed. Morphology of the PPy particles was studied by scanning electron microscopy and transmission electron microscopy whereas the chemical structure was studied by X-ray photoelectron and Fourier transformed infrared spectroscopic techniques. The redox mediators increased the polymerization yield without a significant modification of the electronic structure of PPy. The highest conductivity of PPy was reached when chondroitin sulfate was used simultaneously as dopant and template during pyrrole polymerization. Electroactive properties of PPy obtained from natural precursors were successfully used in the amperometric quantification of uric acid concentrations. PPy increases the amperometric sensitivity of carbon nanotube screen-printed electrodes toward uric acid detection. - Highlights: • A new method of pyrrole polymerization using naturally occurring redox mediators and doping agents was studied. • The catalytic efficiency of different redox mediators toward pyrrole oxidation was evaluated. • Two different naturally occurring polymers were studied as bifunctional steric stabilizer/doping agents. • Polypyrrole improves the amperometric response of carbon nanotube screen printed electrodes toward uric acid sensing.

Causal mediation analysis with a binary outcome and multiple continuous or ordinal mediators: Simulations and application to an alcohol intervention

OpenAIRE

Nguyen, Trang Quynh; Webb-Vargas, Yenny; Koning, Ina M.; Stuart, Elizabeth A.

2016-01-01

We investigate a method to estimate the combined effect of multiple continuous/ordinal mediators on a binary outcome: 1) fit a structural equation model with probit link for the outcome and identity/probit link for continuous/ordinal mediators, 2) predict potential outcome probabilities, and 3) compute natural direct and indirect effects. Step 2 involves rescaling the latent continuous variable underlying the outcome to address residual mediator variance/covariance. We evaluate the estimation...

Structure and stability of triglyceride monolayers on water and mica surfaces

NARCIS (Netherlands)

Zdravkova, A.N.; van der Eerden, J.P.J.M.

2007-01-01

The structure and the stability of tripalmitin (PPP), tristearin (SSS), and triarachidin (AAA) monolayers at the air-water interface are investigated with the Langmuir method. The Langmuir-Blodgett (LB) layers obtained by deposition on mica were investigated with atomic force microscopy (AFM). Our

Transcription regulation by the Mediator complex.

Science.gov (United States)

Soutourina, Julie

2018-04-01

Alterations in the regulation of gene expression are frequently associated with developmental diseases or cancer. Transcription activation is a key phenomenon in the regulation of gene expression. In all eukaryotes, mediator of RNA polymerase II transcription (Mediator), a large complex with modular organization, is generally required for transcription by RNA polymerase II, and it regulates various steps of this process. The main function of Mediator is to transduce signals from the transcription activators bound to enhancer regions to the transcription machinery, which is assembled at promoters as the preinitiation complex (PIC) to control transcription initiation. Recent functional studies of Mediator with the use of structural biology approaches and functional genomics have revealed new insights into Mediator activity and its regulation during transcription initiation, including how Mediator is recruited to transcription regulatory regions and how it interacts and cooperates with PIC components to assist in PIC assembly. Novel roles of Mediator in the control of gene expression have also been revealed by showing its connection to the nuclear pore and linking Mediator to the regulation of gene positioning in the nuclear space. Clear links between Mediator subunits and disease have also encouraged studies to explore targeting of this complex as a potential therapeutic approach in cancer and fungal infections.

Structure and thermal analysis of the water cooling mask at NSRL front end

International Nuclear Information System (INIS)

Zhao Feiyun; Xu Chaoyin; Wang Qiuping; Wang Naxiu

2003-01-01

A water cooling mask is an important part of the front end, usually used for absorbing high power density synchrotron radiation to protect the apparatus from being destroyed by heat load. This paper presents the structure of the water cooling mask and the thermal analysis results of the mask block at NSRL using Program ANSYS5.5

Crystal structure of the UBR-box from UBR6/FBXO11 reveals domain swapping mediated by zinc binding.

Science.gov (United States)

Muñoz-Escobar, Juliana; Kozlov, Guennadi; Gehring, Kalle

2017-10-01

The UBR-box is a 70-residue zinc finger domain present in the UBR family of E3 ubiquitin ligases that directly binds N-terminal degradation signals in substrate proteins. UBR6, also called FBXO11, is an UBR-box containing E3 ubiquitin ligase that does not bind N-terminal signals. Here, we present the crystal structure of the UBR-box domain from human UBR6. The dimeric crystal structure reveals a unique form of domain swapping mediated by zinc coordination, where three independent protein chains come together to regenerate the topology of the monomeric UBR-box fold. Analysis of the structure suggests that the absence of N-terminal residue binding arises from the lack of an amino acid binding pocket. © 2017 The Authors Protein Science published by Wiley Periodicals, Inc. on behalf of The Protein Society.

Working conditions, burnout and stress symptoms in university professors: validating a structural model of the mediating effect of perceived personal competence.

Science.gov (United States)

Avargues Navarro, María Luisa; Borda Mas, Mercedes; López Jiménez, Ana María

2010-05-01

The purpose of this study has been to test, with a sample of 193 Professors of the University of Seville, a structural model on the mediating role of personal perceived competence in the appearance of burnout syndrome and stress symptoms under potentially stressful work conditions. The instruments used to evaluate were a socio-demographic and work-related data questionnaire, The Maslach Burnout Inventory (M.B.I.), The Labour Scale of Stress and the Magallanes Stress Scale. The model of strategy implementation and LISREL 8.71 were used. The estimated model was adjusted satisfactorily, ascertaining the mediating effect of perceived competence in the effect exerted by the work conditions studied on the depersonalization and personal fulfillment, as well as in the appearance of stress symptoms. The effect on the emotional exhaustion dimension was not confirmed. The latter also acted on the estimated model as a mediating variable, facilitating the negative impact of stressors on emotional exhaustion, depersonalization and personal accomplishment.

Selecting an optimal number of binding site waters to improve virtual screening enrichments against the adenosine A2A receptor.

Science.gov (United States)

Lenselink, Eelke B; Beuming, Thijs; Sherman, Woody; van Vlijmen, Herman W T; IJzerman, Adriaan P

2014-06-23

A major challenge in structure-based virtual screening (VS) involves the treatment of explicit water molecules during docking in order to improve the enrichment of active compounds over decoys. Here we have investigated this in the context of the adenosine A2A receptor, where water molecules have previously been shown to be important for achieving high enrichment rates with docking, and where the positions of some binding site waters are known from a high-resolution crystal structure. The effect of these waters (both their presence and orientations) on VS enrichment was assessed using a carefully curated set of 299 high affinity A2A antagonists and 17,337 decoys. We show that including certain crystal waters greatly improves VS enrichment and that optimization of water hydrogen positions is needed in order to achieve the best results. We also show that waters derived from a molecular dynamics simulation - without any knowledge of crystallographic waters - can improve enrichments to a similar degree as the crystallographic waters, which makes this strategy applicable to structures without experimental knowledge of water positions. Finally, we used decision trees to select an ensemble of structures with different water molecule positions and orientations that outperforms any single structure with water molecules. The approach presented here is validated against independent test sets of A2A receptor antagonists and decoys from the literature. In general, this water optimization strategy could be applied to any target with waters-mediated protein-ligand interactions.

Cross-Sectional Analysis of Longitudinal Mediation Processes.

Science.gov (United States)

O'Laughlin, Kristine D; Martin, Monica J; Ferrer, Emilio

2018-01-01

Statistical mediation analysis can help to identify and explain the mechanisms behind psychological processes. Examining a set of variables for mediation effects is a ubiquitous process in the social sciences literature; however, despite evidence suggesting that cross-sectional data can misrepresent the mediation of longitudinal processes, cross-sectional analyses continue to be used in this manner. Alternative longitudinal mediation models, including those rooted in a structural equation modeling framework (cross-lagged panel, latent growth curve, and latent difference score models) are currently available and may provide a better representation of mediation processes for longitudinal data. The purpose of this paper is twofold: first, we provide a comparison of cross-sectional and longitudinal mediation models; second, we advocate using models to evaluate mediation effects that capture the temporal sequence of the process under study. Two separate empirical examples are presented to illustrate differences in the conclusions drawn from cross-sectional and longitudinal mediation analyses. Findings from these examples yielded substantial differences in interpretations between the cross-sectional and longitudinal mediation models considered here. Based on these observations, researchers should use caution when attempting to use cross-sectional data in place of longitudinal data for mediation analyses.

Molecular architecture of the yeast Mediator complex

Science.gov (United States)

Robinson, Philip J; Trnka, Michael J; Pellarin, Riccardo; Greenberg, Charles H; Bushnell, David A; Davis, Ralph; Burlingame, Alma L; Sali, Andrej; Kornberg, Roger D

2015-01-01

The 21-subunit Mediator complex transduces regulatory information from enhancers to promoters, and performs an essential role in the initiation of transcription in all eukaryotes. Structural information on two-thirds of the complex has been limited to coarse subunit mapping onto 2-D images from electron micrographs. We have performed chemical cross-linking and mass spectrometry, and combined the results with information from X-ray crystallography, homology modeling, and cryo-electron microscopy by an integrative modeling approach to determine a 3-D model of the entire Mediator complex. The approach is validated by the use of X-ray crystal structures as internal controls and by consistency with previous results from electron microscopy and yeast two-hybrid screens. The model shows the locations and orientations of all Mediator subunits, as well as subunit interfaces and some secondary structural elements. Segments of 20–40 amino acid residues are placed with an average precision of 20 Å. The model reveals roles of individual subunits in the organization of the complex. DOI: http://dx.doi.org/10.7554/eLife.08719.001 PMID:26402457

Prediction of the effects of size and morphology on the structure of water around hematite nanoparticles

Energy Technology Data Exchange (ETDEWEB)

Spagnoli, D.; Gilbert, B.; Waychunas, G.A.; Banfield, J. F.

2009-05-15

Compared with macroscopic surfaces, the structure of water around nanoparticles is difficult to probe directly. We used molecular dynamics simulations to investigate the effects of particle size and morphology on the time-averaged structure and the dynamics of water molecules around two sizes of hematite ({alpha}-Fe{sub 2}O{sub 3}) nanoparticles. Interrogation of the simulations via atomic density maps, radial distribution functions and bound water residence times provide insight into the relationships between particle size and morphology and the behavior of interfacial water. Both 1.6 and 2.7 nm particles are predicted to cause the formation of ordered water regions close to the nanoparticle surface, but the extent of localization and ordering, the connectivity between regions of bound water, and the rates of molecular exchange between inner and outer regions are all affected by particle size and morphology. These findings are anticipated to be relevant to understanding the rates of interfacial processes involving water exchange and the transport of aqueous ions to surface sites.

Function and regulation of the Mediator complex.

Science.gov (United States)

Conaway, Ronald C; Conaway, Joan Weliky

2011-04-01

Over the past few years, advances in biochemical and genetic studies of the structure and function of the Mediator complex have shed new light on its subunit architecture and its mechanism of action in transcription by RNA polymerase II (pol II). The development of improved methods for reconstitution of recombinant Mediator subassemblies is enabling more in-depth analyses of basic features of the mechanisms by which Mediator interacts with and controls the activity of pol II and the general initiation factors. The discovery and characterization of multiple, functionally distinct forms of Mediator characterized by the presence or absence of the Cdk8 kinase module have led to new insights into how Mediator functions in both Pol II transcription activation and repression. Finally, progress in studies of the mechanisms by which the transcriptional activation domains (ADs) of DNA binding transcription factors target Mediator have brought to light unexpected complexities in the way Mediator participates in signal transduction. Copyright © 2011 Elsevier Ltd. All rights reserved.

Structural and energetic properties of La3+ in water/DMSO mixtures

Science.gov (United States)

Montagna, Maria; Spezia, Riccardo; Bodo, Enrico

2017-11-01

By using molecular dynamics based on a custom polarizable force field, we have studied the solvation of La3+ in an equimolar mixture of dimethylsulfoxide (DMSO) with water. An extended structural analysis has been performed to provide a complete picture of the physical properties at the basis of the interaction of La3+ with both solvents. Through our simulations we found that, very likely, the first solvation shell in the mixture is not unlike the one found in pure water or pure DMSO and contains 9 solvent molecules. We have also found that the solvation is preferentially due to DMSO molecules with the water initially present in first shell quickly leaving to the bulk. The dehydration process of the first shell has been analyzed by both plain MD simulations and a constrained dynamics approach; the free energy profiles for the extraction of water from first shell have also been computed.

Gratitude mediates the effect of emotional intelligence on subjective well-being: A structural equation modeling analysis.

Science.gov (United States)

Geng, Yuan

2016-11-01

This study investigated the relationship among emotional intelligence, gratitude, and subjective well-being in a sample of university students. A total of 365 undergraduates completed the emotional intelligence scale, the gratitude questionnaire, and the subjective well-being measures. The results of the structural equation model showed that emotional intelligence is positively associated with gratitude and subjective well-being, that gratitude is positively associated with subjective well-being, and that gratitude partially mediates the positive relationship between emotional intelligence and subjective well-being. Bootstrap test results also revealed that emotional intelligence has a significant indirect effect on subjective well-being through gratitude.

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

International Nuclear Information System (INIS)

Stack, Andrew G.; Rustad, James R.

2007-01-01

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

The structural modification of cassava starch using a saline water pretreatment

Directory of Open Access Journals (Sweden)

Hanny Frans SANGIAN

2018-04-01

Full Text Available Abstract The cassava has been modified successfully by using the saline water, which was abundantly available on the planet. The biomass was submerged in saline waters that salt concentrations were altered at 0, 3.5 percent (seawater and 10 percent (w/w and were kept 5 days. After recovery by washing steps, the treated solids were characterized by using XRD (X-ray diffraction , FTIR (Fourier transform infra-red, and SEM (Scanning electron microscopic. The results showed that the XRD pattern of saline water pretreatment decreased significantly. The biggest decrease of X-ray intensity occurred at around 18o. Meanwhile, the fingerprint of FTIR revealed the transmittance intensity of infra-red ray of saline water treated solid inclined for all wave constant numbers, suggesting that many hydrogen bonds were disconnected. Those findings also were enhanced by SEM pictures that showed the change of surface morphology of treated biomass. It was indicative that cassava structure was modified becoming more textured after employing saline water pretreatment. This work is an innovative finding to gradually substitute commercial ionic liquids that are very expensive with saline water for biomass pretreatment.

Structural integrity investigation for RPV with various cooling water levels under pressurized melting pool

Directory of Open Access Journals (Sweden)

J. Mao

2018-03-01

Full Text Available The strategy denoted as in-vessel retention (IVR is widely used in severe accident (SA management by most advanced nuclear power plants. The essence of IVR mitigation is to provide long-term external water cooling in maintaining the reactor pressure vessel (RPV integrity. Actually, the traditional IVR concept assumed that RPV was fully submerged into the water flooding, and the melting pool was depressurized during the SA. The above assumptions weren't seriously challenged until the occurrence of Fukushima accident on 2011, suggesting the structural behavior had not been appropriately assessed. Therefore, the paper tries to address the structure-related issue on determining whether RPV safety can be maintained or not with the effect of various water levels and internal pressures created from core meltdown accident. In achieving it, the RPV structural behaviors are numerically investigated in terms of several field parameters, such as temperature, deformation, stress, plastic strain, creep strain, and total damage. Due to the presence of high temperature melt on the inside and water cooling on the outside, the RPV failure is governed by the failure mechanisms of creep, thermal-plasticity and plasticity. The creep and plastic damages are interacted with each other, which further accelerate the failure process. Through detailed investigation, it is found that the internal pressure as well as water levels plays an important role in determining the RPV failure time, mode and site.

Crystal Structure of Cu/Zn Superoxide Dismutase from Taenia Solium Reveals Metal-mediated Self-assembly

Energy Technology Data Exchange (ETDEWEB)

A Hernandez-Santoyo; A Landa; E Gonzalez-Mondragon; M Pedraza-Escalona; R Parra-Unda; A Rodriguez-Romero

2011-12-31

Taenia solium is the cestode responsible for porcine and human cysticercosis. The ability of this parasite to establish itself in the host is related to its evasion of the immune response and its antioxidant defence system. The latter includes enzymes such as cytosolic Cu/Zn superoxide dismutase. In this article, we describe the crystal structure of a recombinant T. solium Cu/Zn superoxide dismutase, representing the first structure of a protein from this organism. This enzyme shows a different charge distribution at the entrance of the active channel when compared with human Cu/Zn superoxide dismutase, giving it interesting properties that may allow the design of specific inhibitors against this cestode. The overall topology is similar to other superoxide dismutase structures; however, there are several His and Glu residues on the surface of the protein that coordinate metal ions both intra- and intermolecularly. Interestingly, one of these ions, located on the {beta}2 strand, establishes a metal-mediated intermolecular {beta}-{beta} interaction, including a symmetry-related molecule. The factors responsible for the abnormal protein-protein interactions that lead to oligomerization are still unknown; however, high metal levels have been implicated in these phenomena, but exactly how they are involved remains unclear. The present results suggest that this structure could be useful as a model to explain an alternative mechanism of protein aggregation commonly observed in insoluble fibrillar deposits.

Structure and dynamics of the peptide strand KRFK from the thrombospondin TSP-1 in water.

Science.gov (United States)

Taleb Bendiab, W; Benomrane, B; Bounaceur, B; Dauchez, M; Krallafa, A M

2018-02-14

Theoretical investigations of a solute in liquid water at normal temperature and pressure can be performed at different levels of theory. Static quantum calculations as well as classical and ab initio molecular dynamics are used to completely explore the conformational space for large solvated molecular systems. In the classical approach, it is essential to describe all of the interactions of the solute and the solvent in detail. Water molecules are very often described as rigid bodies when the most commonly used interaction potentials, such as the SPCE and the TIP4P models, are employed. Recently, a physical model based upon a cluster of rigid water molecules with a tetrahedral architecture (AB 4 ) was proposed that describes liquid water as a mixture of both TIP4P and SPCE molecular species that occur in the proportions implied by the tetrahedral architecture (one central molecule versus four outer molecules; i.e., 20% TIP4P versus 80% SPCE molecules). In this work, theoretical spectroscopic data for a peptide strand were correlated with the structural properties of the peptide strand solvated in water, based on data calculated using different theoretical approaches and physical models. We focused on a particular peptide strand, KRFK (lysine-arginine-phenylalanine-lysine), found in the thrombospondin TSP-1, due to its interesting properties. As the activity and electronic structure of this system is strongly linked to its structure, we correlated its structure with charge-density maps obtained using different semi-empirical charge Q eq equations. The structural and thermodynamic properties obtained from classical simulations were correlated with ab initio molecular dynamics (AIMD) data. Structural changes in the peptide strand were rationalized in terms of the motions of atoms and groups of atoms. To achieve this, conformational changes were investigated using calculated infrared spectra for the peptide in the gas phase and in water solvent. The calculated AIMD

Novel Structures for the Excess Electron State of the Water Hexamer and the Interaction Forces Governing the Structures

International Nuclear Information System (INIS)

Lee, S.; Kim, J.; Lee, S.J.; Kim, K.S.

1997-01-01

The geometrical and electronic structures of partially hydrated electron systems, in particular, the water hexamer, which have been controversial for decades, have been clarified by an exhaustive search for possible low-lying energy structures. Several competing interaction forces governing the conformation have been examined for the first time. The low-lying energy structures are hybrid (or partially internal and partially surface) excess electron states. Our prediction is evidenced from excellent agreements with available experimental data. The vertical electron-detachment energies are mainly determined by the number of dangling H atoms (H d ) . copyright 1997 The American Physical Society

Structure of water in mesoporous organosilica by calorimetry and inelastic neutron scattering

Science.gov (United States)

Levy, Esthy; Kolesnikov, Alexander I.; Li, Jichen; Mastai, Yitzhak

2009-01-01

In this paper, we describe the preparation of mesoporous organosilica samples with hydrophilic or hydrophobic organic functionality inside the silica channel. We synthesized mesoporous organosilica of identical pore sizes based on two different organic surface functionality namely hydrophobic (based on octyltriethoxysilane OTES) and hydrophilic (3-aminopropyltriethoxysilane ATES) and MCM-41 was used as a reference system. The structure of water/ice in those porous silica samples have been investigated over a range temperatures by differential scanning calorimetry (DSC) and inelastic neutron scattering (INS). INS study revealed that water confined in hydrophobic mesoporous organosilica shows vibrational behavior strongly different than bulk water. It consists of two states: water with strong and weak hydrogen bonds (with ratio 1:2.65, respectively), compared to ice-Ih. The corresponding O-O distances in these water states are 2.67 and 2.87 Ǻ, which strongly differ compared to ice-Ih (2.76 Ǻ). INS spectra for water in hydrophilic mesoporous organosilica ATES show behavior similar to bulk water, but with greater degree of disorder.

Malleable machines in transcription regulation: the mediator complex.

Directory of Open Access Journals (Sweden)

Agnes Tóth-Petróczy

2008-12-01

Full Text Available The Mediator complex provides an interface between gene-specific regulatory proteins and the general transcription machinery including RNA polymerase II (RNAP II. The complex has a modular architecture (Head, Middle, and Tail and cryoelectron microscopy analysis suggested that it undergoes dramatic conformational changes upon interactions with activators and RNAP II. These rearrangements have been proposed to play a role in the assembly of the preinitiation complex and also to contribute to the regulatory mechanism of Mediator. In analogy to many regulatory and transcriptional proteins, we reasoned that Mediator might also utilize intrinsically disordered regions (IDRs to facilitate structural transitions and transmit transcriptional signals. Indeed, a high prevalence of IDRs was found in various subunits of Mediator from both Saccharomyces cerevisiae and Homo sapiens, especially in the Tail and the Middle modules. The level of disorder increases from yeast to man, although in both organisms it significantly exceeds that of multiprotein complexes of a similar size. IDRs can contribute to Mediator's function in three different ways: they can individually serve as target sites for multiple partners having distinctive structures; they can act as malleable linkers connecting globular domains that impart modular functionality on the complex; and they can also facilitate assembly and disassembly of complexes in response to regulatory signals. Short segments of IDRs, termed molecular recognition features (MoRFs distinguished by a high protein-protein interaction propensity, were identified in 16 and 19 subunits of the yeast and human Mediator, respectively. In Saccharomyces cerevisiae, the functional roles of 11 MoRFs have been experimentally verified, and those in the Med8/Med18/Med20 and Med7/Med21 complexes were structurally confirmed. Although the Saccharomyces cerevisiae and Homo sapiens Mediator sequences are only weakly conserved, the

Design and analysis of the DII-D radiative divertor water-cooled structures

International Nuclear Information System (INIS)

Hollerbach, M.A.; Smith, J.P.; Baxi, C.B.; Bozek; Chin, E.; Phelps, R.D.; Redler, K.M.; Reis, E.E.

1995-10-01

The Radiative Divertor is a major modification to the divertor of DIII-D and is being designed and fabricated for installation in late 1996. The Radiative Divertor Program (RDP) will enhance the dissipative processes in the edge and divertor plasmas to reduce the heat flux and plasma erosion at the divertor target. This approach will have major implications for the heat removal methods used in future devices. The divertor is of slot-type configuration designed to minimize the flow of sputtered and injected impurities back to the core plasma. The new divertor will be composed of toroidally continuous, Inconel 625 water-cooled rings of sandwich construction with an internal water channel, incorporating seam welding to provide the water-to-vacuum seal as well as structural integrity. The divertor structure is designed to withstand electromagnetic loads as a result of halo currents and induced toroidal currents. It also accommodates the thermal differences experienced during the 400 degrees C bake used on DIII-D. A low Z plasma-facing surface is provided by mechanically attached graphite tiles. Water flow through the rings will inertially cool these tiles which will be subjected to 38 MW, 10 second pulses. Current schedules call for detailed design in 1996 with installation completed in March 1997. A full size prototype, one-quarter of one ring, is being built to validate manufacturing techniques, machining, roll-forming, and seam welding. The experience and knowledge gained through the fabrication of the prototype is discussed. The design of the electrically isolated (5 kV) vacuum-to-air water feedthroughs supplying the water-cooled rings is also discussed

Design and analysis of the DIII-D radiative divertor water-cooled structures

International Nuclear Information System (INIS)

Hollerbach, M.A.; Smith, J.P.; Baxi, C.B.; Bozek, A.S.; Chin, E.; Phelps, R.D.; Redler, K.M.; Reis, E.E.

1995-01-01

The Radiative Divertor is a major modification to the divertor of DIII-D and is being designed and fabricated for installation in late 1996. The Radiative Divertor Program (RDP) will enhance the dissipative processes in the edge and divertor plasmas to reduce the heat flux and plasma erosion at the divertor target. This approach will have major implications for the heat removal methods used in future devices. The divertor is of slot-type configuration designed to minimize the flow of sputtered and injected impurities back to the core plasma. The new divertor will be composed of toroidally continuous, Inconel 625 water-cooled rings of sandwich construction with an internal water channel, incorporating seam welding to provide the water-to-vacuum seal as well as structural integrity. The divertor structure is designed to withstand electro-magnetic loads as a result of halo currents and induced toroidal currents. It also accommodates the thermal differences experienced during the 400 C bake used on DIII-D. A low Z plasma-facing surface is provided by mechanically attached graphite tiles. Water flow through the rings will inertially cool these tiles which will be subjected to 38 MW, 10 second pulses. Current schedules call for detailed design in 1996 with installation completed in March 1997. A full size prototype, one-quarter of one ring, is being built to validate manufacturing techniques, machining, roll-forming, and seam welding. The experience and knowledge gained through the fabrication of the prototype is discussed. The design of the electrically isolated (5 kV) vacuum-to-air water feedthroughs supplying the water-cooled rings is also discussed

In-vitro study on calcium carbonate crystal growth mediated by organic matrix extracted from fresh water pearls

International Nuclear Information System (INIS)

Ma Yufei; Qiao Li; Feng Qingling

2012-01-01

For the purpose of studying the mediation of organic matrix on the crystallization of calcium carbonate, water soluble matrix (WSM), acid soluble matrix (ASM) and acid insoluble matrix (AIM) were extracted from aragonite pearls and vaterite pearls respectively. Then, in-vitro calcium carbonate crystallization experiments under the control of these six organic matrices were carried out in the present study. Scanning electron microscopy (SEM) was utilized to observe the morphology of CaCO 3 and Raman spectroscopy as a powerful technique was used to distinguish the crystal polymorph. Influences of the six kinds of organic matrices on the calcium carbonate crystal growth are proposed. ASM of vaterite pearls can induce vaterite to crystallize and WSM of aragonite pearls mediates to produce aragonite crystals. The single AIM membranes of the two pearls have no pronounced effect on the CaCO 3 crystallization. Additionally, the crystal size obtained with the additive of WSM of the two kinds of pearls is smaller than that with the additive of ASM. Moreover, self-assembly phenomenon in the biomineralization process and the distorted morphology calcite are observed. Current results demonstrate important aspects of matrix protein-controlled crystallization, which is beneficial to the understanding of nacre biomineralization mechanism. Further study of the precise control of these matrix proteins on CaCO 3 crystal growth is being processed. - Highlights: ► WSM, ASM and AIM are extracted from aragonite pearls and vaterite pearls. ► ASM of vaterite pearl induces vaterite. ► WSM of aragonite pearl mediates to produce aragonite. ► WSM can fine control crystal size smaller than that with the additive of ASM. ► Self-assembly and the distorted calcite existed in the mineralization process.

Thermogravimetric analysis-mass spectrometry (TG-MS) of selected Chinese palygorskites-Implications for structural water

International Nuclear Information System (INIS)

Cheng, Hongfei; Yang, Jing; Frost, Ray L.

2011-01-01

Four Chinese palygorskites clay minerals have been analysed by thermogravimetric analysis-mass spectrometry and X-ray diffraction. The structural water of the palygorskite dehydrates in the temperature range of 30-625 o C, as shown in the thermogravimetric analysis and mass spectrometric curves. The mass spectrometric curves combined the differential thermogravimetric curves enable the detailed determination of the main dehydration steps. The results show that the dehydration occurs in four main steps: (a) elimination of interparticle water and partial zeolitic water at below 110 o C, (b) release of the rest part of zeolitic water from the structural layer of palygorskite at about 160 o C, (c) dehydration of one part of bound water at about 340 o C and (d) loss of the rest part of bound water at around 450 o C. The temperatures of dehydration of the palygorskite minerals are found to be influenced by the geological environment and the amount and kind of impurities. The evolved gases in the decomposition process are various because of the different amounts and kind of impurities. It is also found that decarbonization takes place at around 600 o C due to the decomposition of calcite and dolomite impurities in these minerals. It is evident by the mass spectrometric curve that the water is given out from the samples and carbon dioxide originates from the impurity calcite and dolomite.

Mixing of alcohol and water molecules studied by neutron probe. Structure and dynamics

International Nuclear Information System (INIS)

Yoshida, Koji

2001-01-01

Structure of water/alcohol mixing solution was studied by three methods such as an isotope-exchanged neutron scattering method, RISM (Reference Interaction Site Model) integral equation and a neutron spin echo method. The principle of methods, experiments and results were reported. The results of experiments of water/tert-butyl alcohol (TBA) solution by the isotope-exchange neutron scattering method showed TBA molecule associated with each other through end methyl group. Especially this effect was the largest at x TBA = 0.06 and decreased with increasing the concentration of TBA. However, hydrogen bonding of TBA was very rare at x TBA = 0.06. By the partial radial distribution function obtained from RISM integral equation, it indicated that the structure of pure TBA became chain structure by hydrogen bond but changed to the structure contacted directly each hydrophobic group with increasing the concentration of water. Water/2-butoxyethanol (BE) mixing solution was measured by a neutron spin echo method. The activation energy of the diffusion coefficients obtained agreed to the energy of hydrogen bonding. The temperature response of diffusion coefficients showed the inverse of the experimental results obtained by the dynamic light scattering method. The difference between two measurement methods was different time scale and space scale. Namely, the object of the neutron scattering method is nano meter and nano second, but one of light scattering method many times over. It was proved from the above results that there was the cluster consisted of the same kind of molecule in the homogeneous two components solution, but the cluster was not stable and constantly exchanged with molecule, where the production and decay of the cluster is repeated at about nano sec. (S.Y.)

Model-based leakage localization in drinking water distribution networks using structured residuals

OpenAIRE

Puig Cayuela, Vicenç; Rosich, Albert

2013-01-01

In this paper, a new model based approach to leakage localization in drinking water networks is proposed based on generating a set of structured residuals. The residual evaluation is based on a numerical method based on an enhanced Newton-Raphson algorithm. The proposed method is suitable for water network systems because the non-linearities of the model make impossible to derive analytical residuals. Furthermore, the computed residuals are designed so that leaks are decoupled, which impro...

Confronting water in an Israeli-Palestinian peace agreement

Science.gov (United States)

Brooks, David; Trottier, Julie

2010-03-01

SummaryTrans-boundary water agreements are usually conceived as allocation agreements. In other words, water is treated as if it were a pie to be divided among the riparian states. The treatment of water as if it were as immobile as land may be useful in the short term, but it is fundamentally flawed as a means to avoid conflict as well as to ensure efficient, equitable, and sustainable management of water over the long term. This article proposes to avoid quantitative allocations within international water agreements, whether they be presented as percentage or fixed allocations or whether or not accompanied by a periodic revision clause. It proposes instead an ongoing joint management structure that allows for continuous conflict resolution concerning water demands and uses in a manner that effectively de-nationalises water uses. As well, it builds on existing, functioning institutions that are already active over a variety of scalar levels. It disaggregates what is usually perceived as a national water demand into its component institutions and re-aggregates them within an international institutional context. Though this approach for building trans-boundary water agreements can prove useful in any geographical situation, this article uses the Israeli-Palestinian conflict as a model. It proposes to respect the existing differences in the institutional management of water between the two entities and to reach four general objectives: economic efficiency, social and political equity, ecological sustainability, and the ability to implement the agreement in practice. The institutional design and proposed mechanisms follow five key principles for shared management: water allocations that are not fixed but variable over time; equality in rights and responsibilities; priority for demand management over supply management; continuous monitoring of water quality and quantity; and mediation among competing uses of fresh water. This institutional structure balances water

Shock modon: a new type of coherent structure in rotating shallow water.

Science.gov (United States)

Lahaye, Noé; Zeitlin, Vladimir

2012-01-27

We show that a new type of coherent structure, a shock modon, exists in a rotating shallow water model at large Rossby numbers. It is a combination of an asymmetric vortex dipole with a stationary hydraulic jump. The structure is long living, despite the energy dissipation by the hydraulic jump, and moving along a circular path. Collisions of shock modons can be elastic, or lead to formation of shock tripoles.

Structure-based network analysis of activation mechanisms in the ErbB family of receptor tyrosine kinases: the regulatory spine residues are global mediators of structural stability and allosteric interactions.

Directory of Open Access Journals (Sweden)

Kevin A James

Full Text Available The ErbB protein tyrosine kinases are among the most important cell signaling families and mutation-induced modulation of their activity is associated with diverse functions in biological networks and human disease. We have combined molecular dynamics simulations of the ErbB kinases with the protein structure network modeling to characterize the reorganization of the residue interaction networks during conformational equilibrium changes in the normal and oncogenic forms. Structural stability and network analyses have identified local communities integrated around high centrality sites that correspond to the regulatory spine residues. This analysis has provided a quantitative insight to the mechanism of mutation-induced "superacceptor" activity in oncogenic EGFR dimers. We have found that kinase activation may be determined by allosteric interactions between modules of structurally stable residues that synchronize the dynamics in the nucleotide binding site and the αC-helix with the collective motions of the integrating αF-helix and the substrate binding site. The results of this study have pointed to a central role of the conserved His-Arg-Asp (HRD motif in the catalytic loop and the Asp-Phe-Gly (DFG motif as key mediators of structural stability and allosteric communications in the ErbB kinases. We have determined that residues that are indispensable for kinase regulation and catalysis often corresponded to the high centrality nodes within the protein structure network and could be distinguished by their unique network signatures. The optimal communication pathways are also controlled by these nodes and may ensure efficient allosteric signaling in the functional kinase state. Structure-based network analysis has quantified subtle effects of ATP binding on conformational dynamics and stability of the EGFR structures. Consistent with the NMR studies, we have found that nucleotide-induced modulation of the residue interaction networks is not

Mediator kinase module and human tumorigenesis.

Science.gov (United States)

Clark, Alison D; Oldenbroek, Marieke; Boyer, Thomas G

2015-01-01

Mediator is a conserved multi-subunit signal processor through which regulatory informatiosn conveyed by gene-specific transcription factors is transduced to RNA Polymerase II (Pol II). In humans, MED13, MED12, CDK8 and Cyclin C (CycC) comprise a four-subunit "kinase" module that exists in variable association with a 26-subunit Mediator core. Genetic and biochemical studies have established the Mediator kinase module as a major ingress of developmental and oncogenic signaling through Mediator, and much of its function in signal-dependent gene regulation derives from its resident CDK8 kinase activity. For example, CDK8-targeted substrate phosphorylation impacts transcription factor half-life, Pol II activity and chromatin chemistry and functional status. Recent structural and biochemical studies have revealed a precise network of physical and functional subunit interactions required for proper kinase module activity. Accordingly, pathologic change in this activity through altered expression or mutation of constituent kinase module subunits can have profound consequences for altered signaling and tumor formation. Herein, we review the structural organization, biological function and oncogenic potential of the Mediator kinase module. We focus principally on tumor-associated alterations in kinase module subunits for which mechanistic relationships as opposed to strictly correlative associations are established. These considerations point to an emerging picture of the Mediator kinase module as an oncogenic unit, one in which pathogenic activation/deactivation through component change drives tumor formation through perturbation of signal-dependent gene regulation. It follows that therapeutic strategies to combat CDK8-driven tumors will involve targeted modulation of CDK8 activity or pharmacologic manipulation of dysregulated CDK8-dependent signaling pathways.

Structural Arrangement of Water Molecules around Highly Charged Nanoparticles: Molecular Dynamics Simulation

International Nuclear Information System (INIS)

Kim, Eunae; Yeom, Min Sun

2014-01-01

Molecular dynamics simulations were performed to understand the structural arrangement of water molecules around highly charged nanoparticles under aqueous conditions. The effect of two highly charged nanoparticles on the solvation charge asymmetry has been examined. We calculated the radial distribution functions of the components of water molecules around nanoparticles which have four charge types at two different salt concentrations. Even though the distributions of water molecules surrounding a sodium ion and a chloride ion are hardly affected by the charges of nanoparticles and the salt concentrations, those around highly charged nanoparticles are strongly influenced by the charges of nanoparticles, but hardly by the charges of nanoparticles and salt concentrations. We find that the distributions of hydrogen atoms in water molecules around one highly charged nanoparticle are dependent on the magnitude of the nanoparticle charge

Investigation on Melt-Structure-Water Interactions (MSWI) during severe accidents

Energy Technology Data Exchange (ETDEWEB)

Sehgal, B.R.; Yang, Z.L.; Dinh, T.N.; Nourgaliev, R.R.; Bui, V.A.; Haraldsson, H.O.; Li, H.X.; Konovakhin, M.; Paladino, D.; Leung, W.H [Royal Inst. of Tech., Stockholm (Sweden). Div. of Nuclear Power Safety

1999-08-01

This report is the final report for the work performed in 1998 in the research project Melt Structure Water Interactions (MSWI), under the auspices of the APRI Project, jointly funded by SKI, HSK, USNRC and the Swedish and Finnish power companies. The present report describes results of advanced analytical and experimental studies concerning melt-water-structure interactions during the course of a hypothetical severe core meltdown accident in a light water reactor (LWR). Emphasis has been placed on phenomena and properties which govern the fragmentation and breakup of melt jets and droplets, melt spreading and coolability, and thermal and mechanical loadings of a pressure vessel during melt-vessel interaction. Many of the investigations performed in support of this project have produced papers which have been published in the proceedings of technical meetings. A short summary of the results achieved in these papers is provided in this overview. Both experimental and analytical studies were performed to improve knowledge about phenomena of melt-structure-water interactions. We believe that significant technical advances have been achieved during the course of these studies. It was found that: the solidification has a strong effect on the drop deformation and breakup. Initially appearing at the drop surface and, later, thickening inwards, the solid crust layer dampens the instability waves on the drop surface and, therefore, hinders drop deformation and breakup. The drop thermal properties also affect the thermal behavior of the drop and, therefore, have impact on its deformation behavior. The jet fragmentation process is a function of many related phenomena. The fragmentation rate depends not only on the traditional parameters, e.g. the Weber number, but also on the melt physical properties, which change as the melt cools down from the liquidus to the solidus temperature. Additionally, the crust formed on the surface of the melt jet will also reduce the propensity

Investigation on Melt-Structure-Water Interactions (MSWI) during severe accidents

International Nuclear Information System (INIS)

Sehgal, B.R.; Yang, Z.L.; Dinh, T.N.; Nourgaliev, R.R.; Bui, V.A.; Haraldsson, H.O.; Li, H.X.; Konovakhin, M.; Paladino, D.; Leung, W.H

1999-08-01

This report is the final report for the work performed in 1998 in the research project Melt Structure Water Interactions (MSWI), under the auspices of the APRI Project, jointly funded by SKI, HSK, USNRC and the Swedish and Finnish power companies. The present report describes results of advanced analytical and experimental studies concerning melt-water-structure interactions during the course of a hypothetical severe core meltdown accident in a light water reactor (LWR). Emphasis has been placed on phenomena and properties which govern the fragmentation and breakup of melt jets and droplets, melt spreading and coolability, and thermal and mechanical loadings of a pressure vessel during melt-vessel interaction. Many of the investigations performed in support of this project have produced papers which have been published in the proceedings of technical meetings. A short summary of the results achieved in these papers is provided in this overview. Both experimental and analytical studies were performed to improve knowledge about phenomena of melt-structure-water interactions. We believe that significant technical advances have been achieved during the course of these studies. It was found that: the solidification has a strong effect on the drop deformation and breakup. Initially appearing at the drop surface and, later, thickening inwards, the solid crust layer dampens the instability waves on the drop surface and, therefore, hinders drop deformation and breakup. The drop thermal properties also affect the thermal behavior of the drop and, therefore, have impact on its deformation behavior. The jet fragmentation process is a function of many related phenomena. The fragmentation rate depends not only on the traditional parameters, e.g. the Weber number, but also on the melt physical properties, which change as the melt cools down from the liquidus to the solidus temperature. Additionally, the crust formed on the surface of the melt jet will also reduce the propensity

Behavioral and biochemical characteristics of rats preferring ethanol or water

International Nuclear Information System (INIS)

Kulikova, O.G.; Borodkin, Y.S.; Razumovskaya, N.I.; Shabanov, P.D.; Sokolovskaya, N.E.

1985-01-01

Considering that learning and memory processes are largely determined by the intensity of RNA synthesis in specific brain structure, the authors study the relationship between learning ability of rats preferring ethanol or water and the level of RNA-synthesizing activity of brain cell nuclei. RNA-synthesizing activity of cell nuclei from cortical gray matter of the animals was determined one month after selection by measuring incorporation of deuterium-uridine triphosphate. The numerical results were subjected to statistical analysis by Student's test at P 0.05. It is shown that the altered behavior of animals preferring ethanol is evidently based on disturbed interaction between mediator and genetic structures of brain cells

The Role of Water in Mediating Interfacial Adhesion and Shear Strength in Graphene Oxide.

Science.gov (United States)

Soler-Crespo, Rafael A; Gao, Wei; Mao, Lily; Nguyen, Hoang T; Roenbeck, Michael R; Paci, Jeffrey T; Huang, Jiaxing; Nguyen, SonBinh T; Espinosa, Horacio D

2018-06-05

Graphene oxide (GO), whose highly tunable surface chemistry enables the formation of strong interfacial hydrogen bond networks, has garnered increasing interest in the design of devices that operate in the presence of water. For instance, previous studies have suggested that controlling GO's surface chemistry leads to enhancements in interfacial shear strength, allowing engineers to manage deformation pathways and control failure mechanisms. However, these previous reports have not explored the role of ambient humidity, and only offer extensive chemical modifications to GO's surface as the main pathway to control GO's interfacial properties. Herein, through atomic force microscopy experiments on GO-GO interfaces, the adhesion energy and interfacial shear strength of GO were measured as a function of ambient humidity. Experimental evidence shows that adhesion energy and interfacial shear strength can be improved by a factor of two to three when GO is exposed to moderate (~30% water wt.) water content. Furthermore, complementary molecular dynamics simulations uncovered the mechanisms by which these nanomaterial interfaces achieve their properties. They reveal that the strengthening mechanism arises from the formation of strongly interacting hydrogen bond networks, driven by the chemistry of the GO basal plane and intercalated water molecules between two GO surfaces. In summary, the methodology and findings here reported provide pathways to simultaneously optimize GO's interfacial and in-plane mechanical properties, by tailoring the chemistry of GO and accounting for water content, in engineering applications such as sensors, filtration membranes, wearable electronics, and structural materials.

Social cognitive mediators of parent-child sexual communication.

Science.gov (United States)

Evans, W Douglas; Blitstein, Jonathan L; Davis, Kevin C

2011-07-01

To test a social cognitive behavior change model and identify mediators of the effects of the Parents Speak Up National Campaign (PSUNC) on parent-child sexual communication. Investigators used 5 waves of data from an online randomized controlled trial. Latent variables were developed based on item response theory and confirmatory factor analysis. Structural equation modeling was used to test mediation. Outcome expectations mediated effects of social norms and self-efficacy on sexual communication. Other hypothesized mediators were not confirmed. Interventions to promote parent-child sexual communication should target outcome expectations. Future research should investigate parents' health information seeking.

Insights into structural and dynamical features of water at halloysite interfaces probed by DFT and classical molecular dynamics simulations.

Science.gov (United States)

Presti, Davide; Pedone, Alfonso; Mancini, Giordano; Duce, Celia; Tiné, Maria Rosaria; Barone, Vincenzo

2016-01-21

Density functional theory calculations and classical molecular dynamics simulations have been used to investigate the structure and dynamics of water molecules on kaolinite surfaces and confined in the interlayer of a halloysite model of nanometric dimension. The first technique allowed us to accurately describe the structure of the tetrahedral-octahedral slab of kaolinite in vacuum and in interaction with water molecules and to assess the performance of two widely employed empirical force fields to model water/clay interfaces. Classical molecular dynamics simulations were used to study the hydrogen bond network structure and dynamics of water adsorbed on kaolinite surfaces and confined in the halloysite interlayer. The results are in nice agreement with the few experimental data available in the literature, showing a pronounced ordering and reduced mobility of water molecules at the hydrophilic octahedral surfaces of kaolinite and confined in the halloysite interlayer, with respect to water interacting with the hydrophobic tetrahedral surfaces and in the bulk. Finally, this investigation provides new atomistic insights into the structural and dynamical properties of water-clay interfaces, which are of fundamental importance for both natural processes and industrial applications.

Supramolecular Organocatalysis in Water Mediated by Macrocyclic Compounds

Science.gov (United States)

De Rosa, Margherita; La Manna, Pellegrino; Talotta, Carmen; Soriente, Annunziata; Gaeta, Carmine; Neri, Placido

2018-04-01

In the last decades many efforts have been devoted to design supramolecular organocatalysts able to work in water as the reaction medium. The use of water as solvent provides promising benefits with respect to environmental impact. In this context, macrocyclic compounds played a role of primary importance thanks to their ease of synthesis and their molecular recognition abilities toward the reactants. The aim of this review is to give an overview of the recent advances in the field of supramolecular organocatalysis in water, focusing the attention on calixarene and cyclodextrins derivatives. Calixarenes and cyclodextrins, thanks to their hydrophobic cavities, are able to host selectively the substrates isolating they from the reaction environment. In addition, the synthetic versatilities of these macrocycles permits to introduce useful functional groups in close proximity of the hydrophobic binding sites. Regarding the cyclodextrins (CDs), we have here reviewed the their most recent uses as organocatalysts for the synthesis of heterocyclic compounds, in multi-component reactions and in carbon-carbon bond forming reactions. Examples have been reported in which CD catalysts are able to drive the regiochemistry of common organic reactions. In addition, cyclodextrins bearing catalytically active chiral groups, have shown excellent enantioselectivity in the catalysis of organic reactions. Recently reported results have shown that calixarene derivatives are able to accelerate organic reaction under "on-water" conditions with a significant selectivity toward the reactants. Under "on-water conditions" the hydrophobic effect, induced by insoluble calixarene derivatives, forces the reactants and the catalyst to aggregate and thus accelerating the reaction between them thanks to an amplification of weak secondary interactions. Regarding the use of water-soluble calixarene organocatalysts, we have here reviewed their role in the acceleration of common organic reactions.

Influence of hydraulic regimes on bacterial community structure and composition in an experimental drinking water distribution system.

Science.gov (United States)

Douterelo, I; Sharpe, R L; Boxall, J B

2013-02-01

Microbial biofilms formed on the inner-pipe surfaces of drinking water distribution systems (DWDS) can alter drinking water quality, particularly if they are mechanically detached from the pipe wall to the bulk water, such as due to changes in hydraulic conditions. Results are presented here from applying 454 pyrosequencing of the 16S ribosomal RNA (rRNA) gene to investigate the influence of different hydrological regimes on bacterial community structure and to study the potential mobilisation of material from the pipe walls to the network using a full scale, temperature-controlled experimental pipeline facility accurately representative of live DWDS. Analysis of pyrosequencing and water physico-chemical data showed that habitat type (water vs. biofilm) and hydraulic conditions influenced bacterial community structure and composition in our experimental DWDS. Bacterial community composition clearly differed between biofilms and bulk water samples. Gammaproteobacteria and Betaproteobacteria were the most abundant phyla in biofilms while Alphaproteobacteria was predominant in bulk water samples. This suggests that bacteria inhabiting biofilms, predominantly species belonging to genera Pseudomonas, Zooglea and Janthinobacterium, have an enhanced ability to express extracellular polymeric substances to adhere to surfaces and to favour co-aggregation between cells than those found in the bulk water. Highest species richness and diversity were detected in 28 days old biofilms with this being accentuated at highly varied flow conditions. Flushing altered the pipe-wall bacterial community structure but did not completely remove bacteria from the pipe walls, particularly under highly varied flow conditions, suggesting that under these conditions more compact biofilms were generated. This research brings new knowledge regarding the influence of different hydraulic regimes on the composition and structure of bacterial communities within DWDS and the implication that this

Information processing speed mediates the relationship between white matter and general intelligence in schizophrenia.

Science.gov (United States)

Alloza, Clara; Cox, Simon R; Duff, Barbara; Semple, Scott I; Bastin, Mark E; Whalley, Heather C; Lawrie, Stephen M

2016-08-30

Several authors have proposed that schizophrenia is the result of impaired connectivity between specific brain regions rather than differences in local brain activity. White matter abnormalities have been suggested as the anatomical substrate for this dysconnectivity hypothesis. Information processing speed may act as a key cognitive resource facilitating higher order cognition by allowing multiple cognitive processes to be simultaneously available. However, there is a lack of established associations between these variables in schizophrenia. We hypothesised that the relationship between white matter and general intelligence would be mediated by processing speed. White matter water diffusion parameters were studied using Tract-based Spatial Statistics and computed within 46 regions-of-interest (ROI). Principal component analysis was conducted on these white matter ROI for fractional anisotropy (FA) and mean diffusivity, and on neurocognitive subtests to extract general factors of white mater structure (gFA, gMD), general intelligence (g) and processing speed (gspeed). There was a positive correlation between g and gFA (r= 0.67, p =0.001) that was partially and significantly mediated by gspeed (56.22% CI: 0.10-0.62). These findings suggest a plausible model of structure-function relations in schizophrenia, whereby white matter structure may provide a neuroanatomical substrate for general intelligence, which is partly supported by speed of information processing. Copyright © 2016 Elsevier Ireland Ltd. All rights reserved.

Causal mediation analysis with a binary outcome and multiple continuous or ordinal mediators: Simulations and application to an alcohol intervention.

Science.gov (United States)

Nguyen, Trang Quynh; Webb-Vargas, Yenny; Koning, Ina M; Stuart, Elizabeth A

We investigate a method to estimate the combined effect of multiple continuous/ordinal mediators on a binary outcome: 1) fit a structural equation model with probit link for the outcome and identity/probit link for continuous/ordinal mediators, 2) predict potential outcome probabilities, and 3) compute natural direct and indirect effects. Step 2 involves rescaling the latent continuous variable underlying the outcome to address residual mediator variance/covariance. We evaluate the estimation of risk-difference- and risk-ratio-based effects (RDs, RRs) using the ML, WLSMV and Bayes estimators in Mplus. Across most variations in path-coefficient and mediator-residual-correlation signs and strengths, and confounding situations investigated, the method performs well with all estimators, but favors ML/WLSMV for RDs with continuous mediators, and Bayes for RRs with ordinal mediators. Bayes outperforms WLSMV/ML regardless of mediator type when estimating RRs with small potential outcome probabilities and in two other special cases. An adolescent alcohol prevention study is used for illustration.

Students' Conceptions of Water Transport

Science.gov (United States)

Rundgren, Carl-Johan; Rundgren, Shu-Nu Chang; Schonborn, Konrad J.

2010-01-01

Understanding diffusion of water into and out of the cell through osmosis is fundamental to the learning and teaching of biology. Although this process is thought of as occurring directly across the lipid bilayer, the majority of water transport is actually mediated by specialised transmembrane water-channels called aquaporins. This study…

Sub-nanoscale surface ruggedness provides a water-tight seal for exposed regions in soluble protein structure.

Directory of Open Access Journals (Sweden)

Erica Schulz

2010-09-01

Full Text Available Soluble proteins must maintain backbone hydrogen bonds (BHBs water-tight to ensure structural integrity. This protection is often achieved by burying the BHBs or wrapping them through intermolecular associations. On the other hand, water has low coordination resilience, with loss of hydrogen-bonding partnerships carrying significant thermodynamic cost. Thus, a core problem in structural biology is whether natural design actually exploits the water coordination stiffness to seal the backbone in regions that are exposed to the solvent. This work explores the molecular design features that make this type of seal operative, focusing on the side-chain arrangements that shield the protein backbone. We show that an efficient sealing is achieved by adapting the sub-nanoscale surface topography to the stringency of water coordination: an exposed BHB may be kept dry if the local concave curvature is small enough to impede formation of the coordination shell of a penetrating water molecule. Examination of an exhaustive database of uncomplexed proteins reveals that exposed BHBs invariably occur within such sub-nanoscale cavities in native folds, while this level of local ruggedness is absent in other regions. By contrast, BHB exposure in misfolded proteins occurs with larger local curvature promoting backbone hydration and consequently, structure disruption. These findings unravel physical constraints fitting a spatially dependent least-action for water coordination, introduce a molecular design concept, and herald the advent of water-tight peptide-based materials with sufficient backbone exposure to remain flexible.

Assessment of structural model and parameter uncertainty with a multi-model system for soil water balance models

Science.gov (United States)

Michalik, Thomas; Multsch, Sebastian; Frede, Hans-Georg; Breuer, Lutz

2016-04-01

Water for agriculture is strongly limited in arid and semi-arid regions and often of low quality in terms of salinity. The application of saline waters for irrigation increases the salt load in the rooting zone and has to be managed by leaching to maintain a healthy soil, i.e. to wash out salts by additional irrigation. Dynamic simulation models are helpful tools to calculate the root zone water fluxes and soil salinity content in order to investigate best management practices. However, there is little information on structural and parameter uncertainty for simulations regarding the water and salt balance of saline irrigation. Hence, we established a multi-model system with four different models (AquaCrop, RZWQM, SWAP, Hydrus1D/UNSATCHEM) to analyze the structural and parameter uncertainty by using the Global Likelihood and Uncertainty Estimation (GLUE) method. Hydrus1D/UNSATCHEM and SWAP were set up with multiple sets of different implemented functions (e.g. matric and osmotic stress for root water uptake) which results in a broad range of different model structures. The simulations were evaluated against soil water and salinity content observations. The posterior distribution of the GLUE analysis gives behavioral parameters sets and reveals uncertainty intervals for parameter uncertainty. Throughout all of the model sets, most parameters accounting for the soil water balance show a low uncertainty, only one or two out of five to six parameters in each model set displays a high uncertainty (e.g. pore-size distribution index in SWAP and Hydrus1D/UNSATCHEM). The differences between the models and model setups reveal the structural uncertainty. The highest structural uncertainty is observed for deep percolation fluxes between the model sets of Hydrus1D/UNSATCHEM (~200 mm) and RZWQM (~500 mm) that are more than twice as high for the latter. The model sets show a high variation in uncertainty intervals for deep percolation as well, with an interquartile range (IQR) of

Water structure versus radical scavenger theories as explanations for the suppressive effects of DMSO and related compounds on radiation-induced transformation in vitro

Energy Technology Data Exchange (ETDEWEB)

Kennedy, A.R.; Symons, M.C.

1987-05-01

We report here that dimethylsulfoxide (DMSO): suppresses radiation-induced transformation in vitro, even when DMSO treatments begin as late as 10 days post-irradiation (when cells are in the confluent, stationary phase of growth); inhibits the 12-O-tetradecanoylphorbol-13-acetate (TPA) enhancement of radiation-induced transformation in vitro; does not affect the expression of transformed cells as foci (when surrounded by non-transformed cells); and may be affecting radiation-induced transformation through its solvent properties (i.e. the Water Structure theory), while its effects on the TPA enhancement of radiation transformation may be mediated by its free radical scavenging abilities. DMSO, dimethylformamide (DMF) and dimethylacetamide (DMA) are similar solvents which are all very effective in their ability to suppress radiation-induced transformation in vitro (at concentrations in the cellular media down to 0.01%). As DMSO is known to be an extremely effective OH. free-radical scavenging agent, while DMF and DMA are not as efficient at scavenging free radicals, our results suggest that properties other than free-radical scavenging ability may be important in the suppressive effects of these compounds on radiation-induced transformation in vitro. It is known that low concentrations of such basic aprotic solvents modify water structure so as to suppress the protic (H-bond donor) reactivity of water and enhance its basic (H-bond receptor) reactivity. These reactivity changes may well be responsible for the effects noted above. DMSO, DMF and DMA are also capable of suppressing the TPA enhancement of radiation transformation (at concentrations of the compounds of 0.1% or higher). For this effect, the ability of these compounds to scavenge OH. shows a general correlation with their ability to suppress the TPA enhancement of transformation, suggesting that the Radical Scavenger theory may explain the ability of DMSO to suppress promotion in vitro.

Crystal structure of the Msx-1 homeodomain/DNA complex.

Science.gov (United States)

Hovde, S; Abate-Shen, C; Geiger, J H

2001-10-09

The Msx-1 homeodomain protein plays a crucial role in craniofacial, limb, and nervous system development. Homeodomain DNA-binding domains are comprised of 60 amino acids that show a high degree of evolutionary conservation. We have determined the structure of the Msx-1 homeodomain complexed to DNA at 2.2 A resolution. The structure has an unusually well-ordered N-terminal arm with a unique trajectory across the minor groove of the DNA. DNA specificity conferred by bases flanking the core TAAT sequence is explained by well ordered water-mediated interactions at Q50. Most interactions seen at the TAAT sequence are typical of the interactions seen in other homeodomain structures. Comparison of the Msx-1-HD structure to all other high resolution HD-DNA complex structures indicate a remarkably well-conserved sphere of hydration between the DNA and protein in these complexes.

Hydroxide diffuses slower than hydronium in water because its solvated structure inhibits correlated proton transfer

Science.gov (United States)

Chen, Mohan; Zheng, Lixin; Santra, Biswajit; Ko, Hsin-Yu; DiStasio, Robert A., Jr.; Klein, Michael L.; Car, Roberto; Wu, Xifan

2018-03-01

Proton transfer via hydronium and hydroxide ions in water is ubiquitous. It underlies acid-base chemistry, certain enzyme reactions, and even infection by the flu. Despite two centuries of investigation, the mechanism underlying why hydroxide diffuses slower than hydronium in water is still not well understood. Herein, we employ state-of-the-art density-functional-theory-based molecular dynamics—with corrections for non-local van der Waals interactions, and self-interaction in the electronic ground state—to model water and hydrated water ions. At this level of theory, we show that structural diffusion of hydronium preserves the previously recognized concerted behaviour. However, by contrast, proton transfer via hydroxide is less temporally correlated, due to a stabilized hypercoordination solvation structure that discourages proton transfer. Specifically, the latter exhibits non-planar geometry, which agrees with neutron-scattering results. Asymmetry in the temporal correlation of proton transfer leads to hydroxide diffusing slower than hydronium.

The Effect of Interactive, Three Dimensional, High Speed Simulations on High School Science Students' Conceptions of the Molecular Structure of Water.

Science.gov (United States)

Hakerem, Gita; And Others

The Water and Molecular Networks (WAMNet) Project uses graduate student written Reduced Instruction Set Computing (RISC) computer simulations of the molecular structure of water to assist high school students learn about the nature of water. This study examined: (1) preconceptions concerning the molecular structure of water common among high…

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

Science.gov (United States)

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

2017-01-31

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

The changes of macroscopic features and microscopic structures of water under influence of magnetic field

International Nuclear Information System (INIS)

Pang Xiaofeng; Deng Bo

2008-01-01

Influences of magnetic field on microscopic structures and macroscopic properties of water are studied by the spectrum techniques of infrared, Raman, visible, ultraviolet lights and X-ray. From these investigations, we know that the magnetic fields change the distribution of molecules and electrons, cause displacements and polarization of molecules and atoms, result in changes of dipole-moment transition and vibrational states of molecules and variation of transition probability of electrons, but does not alter the constitution of molecules and atoms. These are helpful in seeking the mechanism of magnetization of water. Meanwhile, we also measure the changed rules of the surface tension force, soaking effect or angle of contact, viscosity, rheology features, refraction index, dielectric constant and electric conductivity of magnetized water relative to that of pure water. The results show that the magnetic fields increase the soaking degree and hydrophobicity of water to materials, depress its surface-tension force, diminish the viscosity of war, enhance the feature of plastic flowing of water, and increase the refraction index, dielectric constant and electric conductivity of water after magnetization. These changes are caused by the above changes of microscopic structures under the action of magnetic field. Therefore, our studies are significant in science and has practical value of applications

Modelling of bubble-mediated gas transfer: Fundamental principles and a laboratory test

NARCIS (Netherlands)

Woolf, D.K.; Leifer, I.S.; Nightingale, P.D.; Rhee, T.S.; Bowyer, P.; Caulliez, G.; Leeuw, G. de; Larsen, S.E.; Liddicoat, M.; Baker, J.; Andreae, M.O.

2007-01-01

The air-water exchange of gases can be substantially enhanced by wave breaking and specifically by bubble-mediated transfer. A feature of bubble-mediated transfer is the additional pressure on bubbles resulting from the hydrostatic forces on a submerged bubble and from surface tension and curvature.

Mediator: A key regulator of plant development.

Science.gov (United States)

Buendía-Monreal, Manuel; Gillmor, C Stewart

2016-11-01

Mediator is a multiprotein complex that regulates transcription at the level of RNA pol II assembly, as well as through regulation of chromatin architecture, RNA processing and recruitment of epigenetic marks. Though its modular structure is conserved in eukaryotes, its subunit composition has diverged during evolution and varies in response to environmental and tissue-specific inputs, suggesting different functions for each subunit and/or Mediator conformation. In animals, Mediator has been implicated in the control of differentiation and morphogenesis through modulation of numerous signaling pathways. In plants, studies have revealed roles for Mediator in regulation of cell division, cell fate and organogenesis, as well as developmental timing and hormone responses. We begin this review with an overview of biochemical mechanisms of yeast and animal Mediator that are likely to be conserved in all eukaryotes, as well as a brief discussion of the role of Mediator in animal development. We then present a comprehensive review of studies of the role of Mediator in plant development. Finally, we point to important questions for future research on the role of Mediator as a master coordinator of development. Copyright © 2016 Elsevier Inc. All rights reserved.

Structure-based nuclear import mechanism of histones H3 and H4 mediated by Kap123

Energy Technology Data Exchange (ETDEWEB)

An, Sojin [Department of Biological Chemistry, University of Michigan Medical School, Michigan, United States; Yoon, Jungmin [Structural Biology Laboratory of Epigenetics, Department of Biological Sciences, Graduate school of Nanoscience and Technology (World Class University), KI for the BioCentury, Korea Advanced Institute of Science and Technology, Daejeon, South Korea; Kim, Hanseong [Department of Biological Chemistry, University of Michigan Medical School, Michigan, United States; Song, Ji-Joon [Structural Biology Laboratory of Epigenetics, Department of Biological Sciences, Graduate school of Nanoscience and Technology (World Class University), KI for the BioCentury, Korea Advanced Institute of Science and Technology, Daejeon, South Korea; Cho, Uhn-soo [Department of Biological Chemistry, University of Michigan Medical School, Michigan, United States

2017-10-16

Kap123, a major karyopherin protein of budding yeast, recognizes the nuclear localization signals (NLSs) of cytoplasmic histones H3 and H4 and translocates them into the nucleus during DNA replication. Mechanistic questions include H3- and H4-NLS redundancy toward Kap123 and the role of the conserved diacetylation of cytoplasmic H4 (K5ac and K12ac) in Kap123-mediated histone nuclear translocation. Here, we report crystal structures of full-length Kluyveromyces lactis Kap123 alone and in complex with H3- and H4-NLSs. Structures reveal the unique feature of Kap123 that possesses two discrete lysine-binding pockets for NLS recognition. Structural comparison illustrates that H3- and H4-NLSs share at least one of two lysine-binding pockets, suggesting that H3- and H4-NLSs are mutually exclusive. Additionally, acetylation of key lysine residues at NLS, particularly H4-NLS diacetylation, weakens the interaction with Kap123. These data support that cytoplasmic histone H4 diacetylation weakens the Kap123-H4-NLS interaction thereby facilitating histone Kap123-H3-dependent H3:H4/Asf1 complex nuclear translocation.

Structure and crystallinity of water dispersible photoactive nanoparticles for organic solar cells

DEFF Research Database (Denmark)

Pedersen, Emil Bøje Lind; Pedersen, M.C.; Simonsen, Søren Bredmose

2015-01-01

Water based inks would be a strong advantage for large scale production of organic photovoltaic devices. Formation of water dispersible nanoparticles produced by the Landfester method is a promising route to achieve such inks. We provide new insights into the key ink properties of poly(3-hexylthi......Water based inks would be a strong advantage for large scale production of organic photovoltaic devices. Formation of water dispersible nanoparticles produced by the Landfester method is a promising route to achieve such inks. We provide new insights into the key ink properties of poly(3......-hexylthiophene) (P3HT) and [6,6]-phenyl-C61-butyric acid methyl ester (PCBM) nanoparticles such as the internal structure and crystallinity of the dispersed nanoparticles and the previously unreported drastic changes that occur when the inks are cast into a film. We observe through transmission electron...

The Relationship Between Dynamics and Structure in the Far Infrared Absorption Spectrum of Liquid Water

Energy Technology Data Exchange (ETDEWEB)

Woods, K.

2005-01-14

Using an intense source of far-infrared radiation, the absorption spectrum of liquid water is measured at a temperature ranging from 269 to 323 K. In the infrared spectrum we observe modes that are related to the local structure of liquid water. Here we present a FIR measured spectrum that is sensitive to the low frequency (< 100cm{sup -1}) microscopic details that exist in liquid water.

The interfacial character of antibody paratopes: analysis of antibody-antigen structures.

Science.gov (United States)

Nguyen, Minh N; Pradhan, Mohan R; Verma, Chandra; Zhong, Pingyu

2017-10-01

In this study, computational methods are applied to investigate the general properties of antigen engaging residues of a paratope from a non-redundant dataset of 403 antibody-antigen complexes to dissect the contribution of hydrogen bonds, hydrophobic, van der Waals contacts and ionic interactions, as well as role of water molecules in the antigen-antibody interface. Consistent with previous reports using smaller datasets, we found that Tyr, Trp, Ser, Asn, Asp, Thr, Arg, Gly, His contribute substantially to the interactions between antibody and antigen. Furthermore, antibody-antigen interactions can be mediated by interfacial waters. However, there is no reported comprehensive analysis for a large number of structured waters that engage in higher ordered structures at the antibody-antigen interface. From our dataset, we have found the presence of interfacial waters in 242 complexes. We present evidence that suggests a compelling role of these interfacial waters in interactions of antibodies with a range of antigens differing in shape complementarity. Finally, we carry out 296 835 pairwise 3D structure comparisons of 771 structures of contact residues of antibodies with their interfacial water molecules from our dataset using CLICK method. A heuristic clustering algorithm is used to obtain unique structural similarities, and found to separate into 368 different clusters. These clusters are used to identify structural motifs of contact residues of antibodies for epitope binding. This clustering database of contact residues is freely accessible at http://mspc.bii.a-star.edu.sg/minhn/pclick.html. minhn@bii.a-star.edu.sg, chandra@bii.a-star.edu.sg or zhong_pingyu@immunol.a-star.edu.sg. Supplementary data are available at Bioinformatics online. © The Author (2017). Published by Oxford University Press. All rights reserved. For Permissions, please email: journals.permissions@oup.com

Patterns, structures and regulations of domestic water cycle systems in China

Science.gov (United States)

Chu, Junying; Wang, Hao; Wang, Jianhua; Qin, Dayong

2010-05-01

Domestic water cycle systems serving as one critical component of artificial water cycle at the catchment's scale, is so closely related to public healthy, human rights and social-economic development, and has gained the highest priority in strategic water resource and municipal infrastructure planning. In this paper, three basic patterns of domestic water cycle systems are identified and analyzed, including rural domestic water system (i.e. primary level), urban domestic water system (i.e. intermediate level) and metropolitan domestic water system (i.e. senior level), with different "abstract-transport-consume-discharge" mechanisms and micro-components of water consumption (such as drinking, cooking, toilet flushing, showering or cleaning). The rural domestic water system is general simple with three basic "abstract-consume-discharge" mechanisms and micro-components of basic water consumption such as drinking, cooking, washing and sanitation. The urban domestic water system has relative complex mechanisms of "abstract-supply-consume-treatment-discharge" and more micro-components of water consumption such as bath, dishwashing or car washing. The metropolitan domestic water system (i.e. senior level) has the most complex mechanisms by considering internal water reuse, external wastewater reclamation, and nutrient recycling processes. The detailed structures for different water cycle pattern are presented from the aspects of water quantity, wastewater quality and nutrients flow. With the speed up of urbanization and development of social-economy in China, those three basic patterns are interacting, transforming and upgrading. According to the past experiences and current situations, urban domestic water system (i.e. intermediate level) is the dominant pattern based on indicator of system number or system scale. The metropolitan domestic water system (i.e. senior level) is the idealized model for the future development and management. Current domestic water system

Solar photocatalytic water oxidation over Ag3PO4/g-C3N4 composite materials mediated by metallic Ag and graphene

Science.gov (United States)

Cui, Xingkai; Tian, Lin; Xian, Xiaozhai; Tang, Hua; Yang, Xiaofei

2018-02-01

Solar-driven water splitting over semiconductor-based photocatalysts provides direct conversion of solar energy to chemical energy, in which electron-hole separation and charge transport are critical for enhancing the photocatalytic activity of semiconducting materials. Moreover, the search for active photocatalysts that efficiently oxidize water remains a challenging task. Here, we demonstrate that a series of Ag3PO4/Ag/graphene/graphitic carbon nitride (g-C3N4) heterostructured materials can drive photocatalytic water oxidation efficiently under LED illumination. The water oxidation behavior of as-prepared composite photocatalysts in relation to the added amount of g-C3N4 and the roles of electron mediators was investigated in detail. Based on the illuminated Z-scheme photocatalytic mechanism, the photogenerated electrons and holes can be separated effectively and the electron-hole recombination of bulk material is suppressed. The reduced metallic Ag nanoparticles were found to function as the center for the accumulation of electrons from Ag3PO4 and holes from g-C3N4. By exploiting the proper addition of g-C3N4 into the composite, photocatalytic oxygen evolution performance over the heterostructured materials could be suitably tuned, which resulted in highly efficient water oxidation.

Seasonal and diurnal variability of thermal structure in the coastal waters off Visakhapatnam