WorldWideScience

Sample records for surrounding water molecules

  1. Atomic Hydrogen Surrounded by Water Molecules, H(H2O)m, Modulates Basal and UV-Induced Gene Expressions in Human Skin In Vivo

    Science.gov (United States)

    Shin, Mi Hee; Park, Raeeun; Nojima, Hideo; Kim, Hyung-Chel; Kim, Yeon Kyung; Chung, Jin Ho

    2013-01-01

    Recently, there has been much effort to find effective ingredients which can prevent or retard cutaneous skin aging after topical or systemic use. Here, we investigated the effects of the atomic hydrogen surrounded by water molecules, H(H2O)m, on acute UV-induced responses and as well as skin aging. Interestingly, we observed that H(H2O)m application to human skin prevented UV-induced erythema and DNA damage. And H(H2O)m significantly prevented UV-induced MMP-1, COX-2, IL-6 and IL-1β mRNA expressions in human skin in vivo. We found that H(H2O)m prevented UV-induced ROS generation and inhibited UV-induced MMP-1, COX-2 and IL-6 expressions, and UV-induced JNK and c-Jun phosphorylation in HaCaT cells. Next, we investigated the effects of H(H2O)m on intrinsically aged or photoaged skin of elderly subjects. In intrinsically aged skin, H(H2O)m application significantly reduced constitutive expressions of MMP-1, IL-6, and IL-1β mRNA. Additionally, H(H2O)m significantly increased procollagen mRNA and also decreased MMP-1 and IL-6 mRNA expressions in photoaged facial skin. These results demonstrated that local application of H(H2O)m may prevent UV-induced skin inflammation and can modulate intrinsic skin aging and photoaging processes. Therefore, we suggest that modifying the atmospheric gas environment within a room may be a new way to regulate skin functions or skin aging. PMID:23637886

  2. When water molecules meet air

    OpenAIRE

    Hsie, Cho-Shuen; Campen, R. Kramer; Verde, Ana Vila; Bolhuis, Peter; Nienhuys, Han-Kwang; Bonn, Mischa

    2012-01-01

    About 70% of our planet is covered in water. Most of that water exists as water in the bulk – the neighbors of water molecules are other water molecules – and only a small fraction of molecules are at the air-water interface. Despite the small relative abundance of interfacial water, it is of the utmost importance: it governs the chemistry involving the surface of oceans and seawater aerosols, or the small water droplets forming clouds. Reactions at the air-water interface are directly releva...

  3. The water exchange between Chinchorro Bank and its surroundings

    Science.gov (United States)

    Candela, Julio; Ochoa, Jose Luis; Sheinbaum, Julio; Lopez, Manuel; Cornado, Cesar

    2015-04-01

    Chinchorro Bank is a relatively large (~500 km^ 2) atoll situated 33 km in front of the Yucatan Peninsula in the Caribbean coast of Mexico. Two years of continuous measurements of the subsurface pressure field inside and around Chinchorro Bank, along with currents and waves observed outside, suggest four major processes governing the water exchange of the Bank with its surroundings: 1) surface wave pumping of water into the Bank through its eastern edge, 2) the large scale circulation in the region that drives the sea level changes through geostrophy, 3) the tidal pumping with imposed cyclic flows into and out of the Bank and 4) the imposed drift by the wind. Waves impinging all along the eastern barrier reef induce water inflows (from overtopping the reef) and generate a pressure gradient that drives a drift from east to west throughout the Bank. This western drift can normally replenish the water over the Bank with a time scale of ~10 days. However, extreme wave events, lasting around 24 hours, can replenish the whole Bank's water in the order of day. The region's large scale circulation is dominated by the zonal Cayman Current impinging on the Yucatan Peninsula becoming the Yucatan Current as it turns northward. Variability in the strength and impacting latitude of this current causes sea level gradients within the Bank, i.e., a Yucatan Current increase of 1 m/s, over a period of a couple of weeks, sets up a zonal sea level gradient within that can replenish the whole Bank's water in a time scale of ~14 days. At such times, the large scale current around the Bank is at a maximum thus ensuring an effective removal and dispersal of the exported waters. The Bank has a micro-tidal regime with a semidiurnal amplitude of ~12 cm during spring tides and a diurnal of ~2 cm, these imply that the Bank is exchanging ~10% of its waters with its surroundings daily. However small, this tidal pumping is effective for the ventilation of the Banks' waters in ~10 days due to the

  4. Water molecules orientation in surface layer

    Science.gov (United States)

    Klingo, V. V.

    2000-08-01

    The water molecules orientation has been investigated theoretically in the water surface layer. The surface molecule orientation is determined by the direction of a molecule dipole moment in relation to outward normal to the water surface. Entropy expressions of the superficial molecules in statistical meaning and from thermodynamical approach to a liquid surface tension have been found. The molecules share directed opposite to the outward normal that is hydrogen protons inside is equal 51.6%. 48.4% water molecules are directed along to surface outward normal that is by oxygen inside. A potential jump at the water surface layer amounts about 0.2 volts.

  5. Classical interaction model for the water molecule.

    Science.gov (United States)

    Baranyai, András; Bartók, Albert

    2007-05-14

    The authors propose a new classical model for the water molecule. The geometry of the molecule is built on the rigid TIP5P model and has the experimental gas phase dipole moment of water created by four equal point charges. The model preserves its rigidity but the size of the charges increases or decreases following the electric field created by the rest of the molecules. The polarization is expressed by an electric field dependent nonlinear polarization function. The increasing dipole of the molecule slightly increases the size of the water molecule expressed by the oxygen-centered sigma parameter of the Lennard-Jones interaction. After refining the adjustable parameters, the authors performed Monte Carlo simulations to check the ability of the new model in the ice, liquid, and gas phases. They determined the density and internal energy of several ice polymorphs, liquid water, and gaseous water and calculated the heat capacity, the isothermal compressibility, the isobar heat expansion coefficients, and the dielectric constant of ambient water. They also determined the pair-correlation functions of ambient water and calculated the energy of the water dimer. The accuracy of theirs results was satisfactory.

  6. Evidence of water molecules--a statistical evaluation of water molecules based on electron density.

    Science.gov (United States)

    Nittinger, Eva; Schneider, Nadine; Lange, Gudrun; Rarey, Matthias

    2015-04-27

    Water molecules play important roles in many biological processes, especially when mediating protein-ligand interactions. Dehydration and the hydrophobic effect are of central importance for estimating binding affinities. Due to the specific geometric characteristics of hydrogen bond functions of water molecules, meaning two acceptor and two donor functions in a tetrahedral arrangement, they have to be modeled accurately. Despite many attempts in the past years, accurate prediction of water molecules-structurally as well as energetically-remains a grand challenge. One reason is certainly the lack of experimental data, since energetic contributions of water molecules can only be measured indirectly. However, on the structural side, the electron density clearly shows the positions of stable water molecules. This information has the potential to improve models on water structure and energy in proteins and protein interfaces. On the basis of a high-resolution subset of the Protein Data Bank, we have conducted an extensive statistical analysis of 2.3 million water molecules, discriminating those water molecules that are well resolved and those without much evidence of electron density. In order to perform this classification, we introduce a new measurement of electron density around an individual atom enabling the automatic quantification of experimental support. On the basis of this measurement, we present an analysis of water molecules with a detailed profile of geometric and structural features. This data, which is freely available, can be applied to not only modeling and validation of new water models in structural biology but also in molecular design.

  7. Particulate Trace Metal Composition in Coastal Waters Surrounding Taiwan

    Science.gov (United States)

    Jiann, K. T.; Huang, K. C.; Hsieh, A. C.

    2016-02-01

    Coastal zones are dynamic environments where materials are transported from the land and where biomass is the most abundant, feeding on the terrestrial nutrients supplied. Therefore, compositions of particulate matter in coastal waters are complex. We collected size-fractionated particulate matter from Taiwan's coastal waters and determine trace metal concentrations, along with some key parameters that allow for the assessment of contribution of particulate matter from different sources. Al content in the particles is used to derive a mineralogical contribution (largely terrestrial) in the particle samples, based on the fact that Al concentrations in common clay minerals and in biota are 2-3 orders of magnitude different. Thereafter, trace metal concentrations in biotic particles can be derived after subtracting contribution from mineral particles (using a reference trace metal concentration in mineral phase), and the results can be compared directly. In the four size classes of particulate matter we collected (0.4-10 µm, 10-60 µm, 60-153 µm, and >153 µm), Al concentration, i.e. mineralogical contribution, decreased with increasing size. The derived biotic trace metal concentrations in near-shore coastal waters showed large variations in different size fractions. Biotic Cd concentrations increased with increasing particle size, implying bioaccumulation along the food chain. For Pb, higher concentrations were mostly associated with smaller size fractions. This may suggest the particle-reactive characteristics applied here for biotic particles. For other elements of biological and environmental significance, such as Cu, Ni, and Zn, their bulk particulate concentrations were relatively constant regardless sample locations and size fraction, but large variations in the biotic contents were found among different size fractions, as well as among samples collected from different locations with various extent of anthropogenic influence.

  8. Modelling proton transfer in water molecule chains

    CERN Document Server

    Korzhimanov, Artem; Shutova, Tatiana; Samuelsson, Goran

    2011-01-01

    The process of protons transport in molecular water chains is of fundamental interest for many biological systems. Although many features of such systems can be analyzed using large-scale computational modeling, other features are better understood in terms of simplified model problems. Here we have tested, analytically and numerically, a model describing the classical proton hopping process in molecular water chains. In order to capture the main features of the proton hopping process in such molecular chains, we use a simplified model for our analysis. In particular, our discrete model describes a 1D chain of water molecules situated in an external protein channel structure, and each water molecule is allowed to oscillate around its equilibrium point in this system, while the protons are allowed to move along the line of neighboring oxygen atoms. The occurrence and properties of nonlinear solitary transport structures, allowing for much faster proton transport, are discussed, and the possible implications of...

  9. Stresses and Shear Fracture Zone of Jinshazhou Tunnel Surrounding Rock in Rich Water Region

    Institute of Scientific and Technical Information of China (English)

    ZHENG Jun-jie; LOU Xiao-ming

    2008-01-01

    Field evidence has shown that large-scale and unstable discontinuous planes in the rock mass surrounding tunnels in rich water region are probably generated after excavation. The tunnel surrounding rock was divided into three zones, including elastic zone, plastic damage zone and shear fracture zone fof assessing the stability of the tunnel surrounding rock. By local hydrogeology, the stresses of surrounding rock of Jinshazhou circular tunnel was analyzed and the stress solutions on the elastic and plastic damage zones were obtained by applying the theories of fluid-solid coupling and elasto-plastic damage mechanics. The shear fracture zone generated by joints was studied and its range was determined by using Mohr-Coulomb strength criterion. Finally, the correctness of the theoretical results was validated by comparing the scopes of shear fracture zones calculated in this paper with those from literature.

  10. Geometry-dependent distributed polarizability models for the water molecule

    Energy Technology Data Exchange (ETDEWEB)

    Loboda, Oleksandr; Ingrosso, Francesca; Ruiz-López, Manuel F.; Millot, Claude [Université de Lorraine, SRSMC UMR 7565, Vandoeuvre-les-Nancy F-54506 (France); CNRS, SRSMC UMR 7565, Vandoeuvre-les-Nancy F-54506 (France); Szalewicz, Krzysztof [Department of Physics and Astronomy, University of Delaware, Newark, Delaware 19716 (United States)

    2016-01-21

    Geometry-dependent distributed polarizability models have been constructed by fits to ab initio calculations at the coupled cluster level of theory with up to noniterative triple excitations in an augmented triple-zeta quality basis set for the water molecule in the field of a point charge. The investigated models include (i) charge-flow polarizabilities between chemically bonded atoms, (ii) isotropic or anisotropic dipolar polarizabilities on oxygen atom or on all atoms, and (iii) combinations of models (i) and (ii). For each model, the polarizability parameters have been optimized to reproduce the induction energy of a water molecule polarized by a point charge successively occupying a grid of points surrounding the molecule. The quality of the models is ascertained by examining their ability to reproduce these induction energies as well as the molecular dipolar and quadrupolar polarizabilities. The geometry dependence of the distributed polarizability models has been explored by changing bond lengths and HOH angle to generate 125 molecular structures (reduced to 75 symmetry-unique ones). For each considered model, the distributed polarizability components have been fitted as a function of the geometry by a Taylor expansion in monomer coordinate displacements up to the sum of powers equal to 4.

  11. 33 CFR 165.1411 - Security zone; waters surrounding U.S. Forces vessel SBX-1, HI.

    Science.gov (United States)

    2010-07-01

    ... 33 Navigation and Navigable Waters 2 2010-07-01 2010-07-01 false Security zone; waters surrounding U.S. Forces vessel SBX-1, HI. 165.1411 Section 165.1411 Navigation and Navigable Waters COAST GUARD... § 165.1411 Security zone; waters surrounding U.S. Forces vessel SBX-1, HI. (a) Location. The...

  12. Ground-water-quality data for Albany and surrounding areas, Southwest Georgia, 1951-99

    Science.gov (United States)

    Warner, Debbie; Easoz, Jamie A.; Priest, Sherlyn

    2002-01-01

    This report presents ground-water-quality data from the surficial, Upper Floridan, Claiborne, Clayton, and Upper Cretaceous aquifers in the Albany and surrounding areas of southwest Georgia. Water-quality data from about 186 wells in Baker, Calhoun, Dougherty, Lee, Mitchell, Terrell, and Worth Counties are presented for the period from 1951 through 1999. The data include field water-quality parameters collected during 1951-99, volatile and semi-volatile organic compounds collected during 1981-97, inorganic compounds collected during 1951-99, trace metals collected during 1964-99, radiochemicals collected during 1993-95, herbicides and insecticides collected during 1980-97, and recovery data for laboratory surrogate compounds (used for quality control and quality assurance for organic samples) collected during 1993-97. Ground-water quality data are presented in tables by data type and arranged by well number. Illustrations in this report contain information about study area location, well location, stratigraphy, and formation water-bearing properties. Ground-water-quality data are presented in text files and in a data base that includes geographic and tabular data. Data presented in this report provide a base with which to better define and interpret the quality of ground water in Albany, Ga., and surrounding areas. Although some of these data may have been published in previous reports associated with water-resources investigations, water-quality data are compiled as a useful resource.

  13. Distributions of molecules in the circumnuclear disk and surrounding starburst ring in the Seyfert galaxy NGC 1068 observed with ALMA

    CERN Document Server

    Takano, Shuro; Kohno, Kotaro; Harada, Nanase; Herbst, Eric; Tamura, Yoichi; Izumi, Takuma; Taniguchi, Akio; Tosaki, Tomoka

    2014-01-01

    Sensitive observations with ALMA allow astronomers to observe the detailed distributions of molecules with relatively weak intensity in nearby galaxies. In particular, we report distributions of several molecular transitions including shock and dust related species ($^{13}$CO $J$ = 1--0, C$^{18}$O $J$ = 1--0, $^{13}$CN $N$ = 1--0, CS $J$ = 2--1, SO $J_N$ = 3$_2$--2$_1$, HNCO $J_{Ka,Kc}$ = 5$_{0,5}$--4$_{0,4}$, HC$_3$N $J$ = 11--10, 12--11, CH$_3$OH $J_K$ = 2$_K$--1$_K$, and CH$_3$CN $J_K$ = 6$_K$--5$_K$) in the nearby Seyfert 2 galaxy NGC 1068 observed with the ALMA early science program. The central $\\sim$1 arcmin ($\\sim$4.3 kpc) of this galaxy was observed in the 100 GHz region covering $\\sim$96--100 GHz and $\\sim$108--111 GHz with an angular resolution of $\\sim4"\\times2"$ (290 pc$\\times$140 pc) to study the effects of an active galactic nucleus and its surrounding starburst ring on molecular abundances. Here, we present images and report a classification of molecular distributions into three main categorie...

  14. Changing carbonate chemistry in ocean waters surrounding coral reefs in the CMIP5 ensemble

    Science.gov (United States)

    Ricke, K.; Schneider, K.; Cao, L.; Caldeira, K.

    2012-12-01

    Coral reefs comprise some of the most biodiverse ecosystems in the world. Today they are threatened by a number of stressors, including pollution, bleaching from global warming and ocean acidification. In this study, we focus on the implications of ocean acidification for the open ocean chemistry surrounding coral reefs. We use results from 13 Earth System Models included in the Coupled Model Intercomparison Project 5 (CMIP5) to examine the changing aragonite saturations (Ωa) of open ocean waters surrounding approximately 6,000 coral reefs. These 13 Earth System Models participating in CMIP5 each have interactive ocean biogeochemistry models that output state variables including DIC, alkalinity, SST, and salinity. Variation in these values were combined with values from the GLODAP database to calculate aragonite, the form of calcium carbonate that corals use to make their skeletons. We used reef locations from ReefBase that were within one degree (in latitude or longitude) of water masses represented both in the GLODAP database and in the climate models. Carbonate chemistry calculations were performed by Dr. James C. Orr (IPSL) as part of a separate study. We find that in preindustrial times, 99.9 % of coral reefs were located in regions of the ocean with aragonite saturations of 3.5 or more. The saturation threshold for viable reef ecosystems in uncertain, but the pre-industrial distribution of water chemistry surrounding coral reefs may nevertheless provide some indication of viability. We examine the fate of coral reefs in the context of several potential aragonite saturation thresholds, i.e., when Ωa_crit equals 3, 3.25, or 3.5. We show that under a business-as-usual scenario Representative Concentration Pathway (RCP) 8.5, the specific value of Ωa_crit does not affect the long-term fate of coral reefs -- by the end of the 21st century, no coral reef considered is surrounded by water with Ωa> 3. However, under scenarios with significant CO2 emissions

  15. Origins of Water Molecules in the Photosystem II Crystal Structure.

    Science.gov (United States)

    Sakashita, Naoki; Watanabe, Hiroshi C; Ikeda, Takuya; Saito, Keisuke; Ishikita, Hiroshi

    2017-06-20

    The cyanobacterial photosystem II (PSII) crystal structure includes more than 1300 water molecules in each monomer unit; however, their precise roles in water oxidation are unclear. To understand the origins of water molecules in the PSII crystal structure, the accessibility of bulk water molecules to channel inner spaces in PSII was investigated using the water-removed PSII structure and molecular dynamics (MD) simulations. The inner space of the channel that proceeds toward the D1-Glu65/D2-Glu312 pair (E65/E312 channel) was entirely filled with water molecules from the bulk region. In the same channel, a diamond-shaped cluster of water molecules formed near redox-active TyrZ in MD simulations. Reorientation of the D2-Leu352 side chain resulted in formation of a hexagonal water network at the Cl(-)2 binding site. Water molecules could not enter the main region of the O4-water chain, which proceeds from the O4 site of the Mn4CaO5 cluster. However, in the O4-water chain, the two water binding sites that are most distant from the protein bulk surface were occupied by water molecules that approached along the E65/E312 channel, one of which formed an H-bond with the O4 site. These findings provide key insights into the significance of the channel ends, which may utilize water molecules during the PSII photocycle.

  16. Cadmium triggers Elodea canadensis to change the surrounding water pH and thereby Cd uptake.

    Science.gov (United States)

    Javed, M Tariq; Greger, Maria

    2011-01-01

    This study was aimed to investigate the influence of Elodea canadensis shoots on surrounding water pH in the presence of cadmium and the effect of plant-induced pH on cadmium uptake. The pH change in the surrounding nutrient solution and Cd uptake by Elodea shoots were investigated after cultivation of various plant densities (1, 3, 6 plants per 500 ml) in hydroponics at a starting pH of 4.0 and in the presence of different concentrations of cadmium (0, 0.1, 0.5 microM). Cadmium uptake was also investigated at different constant pH (4.0, 4.5, 5.5 and 6.5). To investigate if the pH change arose from photosynthetic activities, plants were grown under light, darkness or in the presence of a photosynthetic inhibitor, 3-(3,4-dichlorophenyl)-1,1-dimethylurea (DCMU), and 0.5 microM cadmium in the solution. Elodea had an ability to increase the surrounding water pH, when the initial pH was low, which resulted in increased accumulation of Cd. The higher the plant density, the more pronounced was the pH change. The pH increase was not due to the photosynthetic activity since the pH rise was more pronounced under darkness and in the presence of DCMU. The pH increase by Elodea was triggered by cadmium.

  17. Unraveling the Sc(3+) Hydration Geometry: The Strange Case of the Far-Coordinated Water Molecule.

    Science.gov (United States)

    Migliorati, Valentina; D'Angelo, Paola

    2016-07-05

    The hydration structure and dynamics of Sc(3+) in aqueous solution have been investigated using a combined approach based on quantum mechanical (QM) calculations, molecular dynamics (MD) simulations, and extended X-ray absorption fine structure (EXAFS) spectroscopy. An effective Sc-water two-body potential has been generated from QM calculations and then used in the MD simulation of Sc(3+) in water, and the reliability of the entire procedure has been assessed by comparing the theoretical structural results with the EXAFS experimental data. The outstanding outcome of this work is that the Sc(3+) ion forms a well-defined capped square antiprism (SAP) complex in aqueous solution, where the eight water molecules closest to the ion are located at the vertexes of a SAP polyhedron, while the ninth water molecule occupying the capping position is unusually found at a very long distance from the ion. This far-coordinated water molecule possesses a degree of structure comparable with the other first shell molecules surrounding the ion at much shorter distances, and its presence gave us the unique opportunity to easily identify the geometry of the Sc(3+) coordination polyhedron. Despite very strong ion-water interactions, the Sc(3+) hydration shell is very labile, as the far-coordinated ligand allows first shell water molecules to easily exchange their positions both inside the solvation shell and with the rest of the solvent molecules.

  18. Arsenic contamination and speciation in surrounding waters of three old cinnabar mines.

    Science.gov (United States)

    Larios, Raquel; Fernández-Martínez, Rodolfo; Silva, Verónica; Loredo, Jorge; Rucandio, Isabel

    2012-02-01

    The impact of arsenic pollution in waters from the surroundings of three abandoned Hg mines in Northern Spain, as well as reaching the Caudal River, was evaluated. For assessing the factors controlling arsenic release, an extensive study based on the physicochemical characterization and multivariate statistical analysis of waters upstream and downstream each mine site was performed. Waters downstream of the La Soterraña mine present the highest arsenic concentrations, up to 38.8 mg L(-1), coming mainly from the solubilisation of calcium, magnesium and strontium arsenates at a pH close to neutral. Although arsenic concentrations downstream of La Peña are markedly lower, these values remain too high, indicating that the encapsulation carried out in this spoil heap is insufficient. In addition, the high water flow in this point involves an extremely high input of arsenic to the surroundings (0.3 g s(-1)). Waters close to tailings from Los Rueldos suffer from acid mine drainage, provoking an important solubilisation of arsenic and heavy metals, a situation which is rapidly softened with distance. The study of arsenic speciation reveals the omnipresence of As(v) in waters from the three mines, whereas in La Peña low amounts of As(iii) were also detected. Different preservation methods for As speciation were compared, such as the addition of HCl, EDTA and the storage of samples without any additive, and no alteration of samples in any case up to nine months after the collection was observed. A study of seasonal variations of As and the main parameters affecting its concentration and speciation was completed throughout a year, showing no remarkable dependency with rainfall for any studied variable.

  19. Structure and dynamics of water molecules confined in triglyceride oils.

    Science.gov (United States)

    Groot, Carien C M; Velikov, Krassimir P; Bakker, Huib J

    2016-10-26

    Though it is commonly known that a small amount of water can be present in triglyceride oil, a molecular picture of how water molecules organize in the oil phase is lacking. We investigate the hydrogen-bond configuration and dynamics of water in triacetin, tributyrin and trioctanoin using linear infrared and time-resolved two-dimensional infrared (2DIR) spectroscopy of the water hydroxyl stretch vibration. We identify water molecules with a single strong hydrogen bond to the triglyceride, water molecules with two weaker hydrogen bonds to the triglycerides, and water clusters. These species do not interconvert on the 20 ps timescale of the experiment, as evidenced by the absence of cross-peaks in the 2DIR spectrum. The vibrational response of water molecules with a single strong hydrogen bond to the triglyceride depends strongly on the excitation frequency, revealing the presence of different subspecies of singly-bound water molecules that correspond to different hydrogen-bond locations. In contrast, the water molecules with two weaker hydrogen bonds to the triglyceride correspond to a single, specific hydrogen-bond configuration; these molecules likely bridge the carbonyl groups of adjacent triglyceride molecules, which can have considerable influence on liquid triglyceride properties.

  20. Dynamics of water molecules in the active-site cavity of human cytochromes P450

    DEFF Research Database (Denmark)

    Rydberg, Patrik; Rod, Thomas Holm; Olsen, Lars;

    2007-01-01

    have quite big cavities, with 41 water molecules on average in 2C8 and 54-58 in 2C9 and 3A4, giving a water volume of 1500-2100 A3. The two crystal structures of 2C9 differ quite appreciably, whereas those of 3A4 are quite similar. The active-site cavity is connected to the surroundings by three to six......We have studied the dynamics of water molecules in six crystal structures of four human cytochromes P450, 2A6, 2C8, 2C9, and 3A4, with molecular dynamics simulations. In the crystal structures, only a few water molecules are seen and the reported sizes of the active-site cavity vary a lot...

  1. Temporal and spatial pore water pressure distribution surrounding a vertical landfill leachate recirculation well.

    Science.gov (United States)

    Kadambala, Ravi; Townsend, Timothy G; Jain, Pradeep; Singh, Karamjit

    2011-05-01

    Addition of liquids into landfilled waste can result in an increase in pore water pressure, and this in turn may increase concerns with respect to geotechnical stability of the landfilled waste mass. While the impact of vertical well leachate recirculation on landfill pore water pressures has been mathematically modeled, measurements of these systems in operating landfills have not been reported. Pressure readings from vibrating wire piezometers placed in the waste surrounding a liquids addition well at a full-scale operating landfill in Florida were recorded over a 2-year period. Prior to the addition of liquids, measured pore pressures were found to increase with landfill depth, an indication of gas pressure increase and decreasing waste permeability with depth. When liquid addition commenced, piezometers located closer to either the leachate injection well or the landfill surface responded more rapidly to leachate addition relative to those far from the well and those at deeper locations. After liquid addition stopped, measured pore pressures did not immediately drop, but slowly decreased with time. Despite the large pressures present at the bottom of the liquid addition well, much smaller pressures were measured in the surrounding waste. The spatial variation of the pressures recorded in this study suggests that waste permeability is anisotropic and decreases with depth.

  2. Simulations of H 2O 2 concentration profiles in the water surrounding spent nuclear fuel

    Science.gov (United States)

    Nielsen, Fredrik; Lundahl, Karin; Jonsson, Mats

    2008-01-01

    A simple mathematical model describing the hydrogen peroxide concentration profile in water surrounding a spent nuclear fuel pellet as a function of time has been developed. The water volume is divided into smaller elements, and the processes that affect hydrogen peroxide concentration are applied to each volume element. The model includes production of H 2O 2 from α-radiolysis, surface reaction between H 2O 2 and UO 2 and diffusion. Simulations show that the surface concentration of H 2O 2 increases fairly rapidly and approaches the steady-state concentration. The time to reach steady-state is sufficiently short to be neglected compared to the times of interest when simulating spent fuel dissolution under deep repository conditions. Consequently, the steady-state approach can be used to estimate the rate for radiation-induced spent nuclear fuel dissolution.

  3. Local lateral environment of the molecules at the surface of DMSO-water mixtures

    Science.gov (United States)

    Fábián, Balázs; Idrissi, Abdenacer; Marekha, Bogdan; Jedlovszky, Pál

    2016-10-01

    Molecular dynamics simulations of the liquid-vapour interface of dimethyl sulphoxide (DMSO)-water mixtures of 11 different compositions, including two neat systems are performed on the canonical (N, V, T) ensemble at 298 K. The molecules constituting the surface layer of these systems are selected by means of the identification of the truly interfacial molecules (ITIM) method, and their local lateral environment at the liquid surface is investigated by performing Voronoi analysis. The obtained results reveal that both molecules prefer to be in a mixed local environment, consisting of both kinds of molecules, at the liquid surface, and this preference is even stronger here than in the bulk liquid phase. Neat-like patches, in which a molecule is surrounded by like neighbours, are not found. However, vacancies that are surrounded solely by water molecules are observed at the liquid surface. Our results show that strongly hydrogen bonded DMSO·H2O complexes, known to exist in the bulk phase of these mixtures, are absent from the liquid surface.

  4. Marine Resource Survey in waters surrounding Guam and the Commonwealth of the Northern Mariana Islands (SE1002, EK60)

    Data.gov (United States)

    National Oceanic and Atmospheric Administration, Department of Commerce — The goals of the cruise were to collect a variety of data to assess the status of marine resources in waters surrounding Guam and CNMI. Marine resource habitats were...

  5. Experimental and Numerical Study on Modal Dynamic Response of Water-Surrounded Slender Bridge Pier with Pile Foundation

    National Research Council Canada - National Science Library

    Yulin Deng; Qingkang Guo; Lueqin Xu

    2017-01-01

      This paper presents an experimental program performed to study the effect of fluid-structure interaction on the modal dynamic response of water-surrounded slender bridge pier with pile foundation...

  6. Free enthalpies of replacing water molecules in protein binding pockets

    Science.gov (United States)

    Riniker, Sereina; Barandun, Luzi J.; Diederich, François; Krämer, Oliver; Steffen, Andreas; van Gunsteren, Wilfred F.

    2012-12-01

    Water molecules in the binding pocket of a protein and their role in ligand binding have increasingly raised interest in recent years. Displacement of such water molecules by ligand atoms can be either favourable or unfavourable for ligand binding depending on the change in free enthalpy. In this study, we investigate the displacement of water molecules by an apolar probe in the binding pocket of two proteins, cyclin-dependent kinase 2 and tRNA-guanine transglycosylase, using the method of enveloping distribution sampling (EDS) to obtain free enthalpy differences. In both cases, a ligand core is placed inside the respective pocket and the remaining water molecules are converted to apolar probes, both individually and in pairs. The free enthalpy difference between a water molecule and a CH3 group at the same location in the pocket in comparison to their presence in bulk solution calculated from EDS molecular dynamics simulations corresponds to the binding free enthalpy of CH3 at this location. From the free enthalpy difference and the enthalpy difference, the entropic contribution of the displacement can be obtained too. The overlay of the resulting occupancy volumes of the water molecules with crystal structures of analogous ligands shows qualitative correlation between experimentally measured inhibition constants and the calculated free enthalpy differences. Thus, such an EDS analysis of the water molecules in the binding pocket may give valuable insight for potency optimization in drug design.

  7. Monte Carlo simulation of several biologically relevant molecules and zwitterions in water

    Science.gov (United States)

    Patuwo, Michael Y.; Bettens, Ryan P. A.

    2012-02-01

    In this work, we study the hydration free energies of butane, zwitterionic alanine, valine, serine, threonine, and asparagine, and two neuraminidase inhibitors by means of Monte Carlo (MC) simulation. The solute molecule, represented in the form of distributed multipoles and modified 6-12 potential, was varied from a non-interacting 'ghost' molecule to its full potential functions in TIP4P water. Intermediate systems with soft-core solute-solvent interaction potentials are simulated separately and then subjected to Bennett's Acceptance ratio (BAR) for the free energy calculation. Hydration shells surrounding the solute particles were used to assess the quality of potential functions.

  8. Influence of underground water seepage flow on surrounding rock deformation of multi-arch tunnel

    Institute of Scientific and Technical Information of China (English)

    LI Xi-bing; ZHANG Wei; LI Di-yuan; WANG Qi-sheng

    2008-01-01

    Based on a typical multi-arch tunnel in a freeway, the fast Lagrangian analysis of continua in 3 dimensions(FLAC3D) was used to calculate the surrounding rock deformation of the tunnel under which the effect of underground water seepage flow was taken into account or not. The distribution of displacement field around the multi-arch tunnel, which is influenced by the seepage field, was gained. The result indicates that the settlement values of the vault derived from coupling analysis are bigger when considering the seepage flow effect than that not considering. Through the contrast of arch subsidence quantities calculated by two kinds of computation situations, and the comparison between the calculated and measured value of tunnel vault settlement, it is found that the calculated value(5.7-6.0 mm) derived from considering the seepage effect is more close to the measured value(5.8-6.8 mm).Therefore, it is quite necessary to consider the seepage flow effect of the underground water in aquiferous stratum for multi-arch tunnel design.

  9. On the Several Molecules and Nanostructures of Water

    OpenAIRE

    Cynthia Kolb Whitney

    2012-01-01

    This paper investigates the water molecule from a variety of viewpoints. Water can involve different isotopes of Hydrogen and Oxygen, it can form differently shaped isomer molecules, and, when frozen, it occupies space differently than most other substances do. The tool for conducting the investigation of all this is called ‘Algebraic Chemistry’. This tool is a quantitative model for predicting the energy budget for all sorts of changes between different ionization states of atoms that are in...

  10. Hydroxyl and water molecule orientations in trypsin: Comparison to molecular dynamics structures

    Energy Technology Data Exchange (ETDEWEB)

    McDowell, R.S.; Kossiakoff, A.A. [Genentech, Inc., South San Francisco, CA (United States)

    1994-12-31

    A comparison is presented of experimentally observed hydroxyl and water hydrogens in trypsin determined from neutron density maps with the results of a 140ps molecular dynamics (MD) simulation. Experimental determination of hydrogen and deuterium atom positions in molecules as large as proteins is a unique capability of neutron diffraction. The comparison addresses the degree to which a standard force-field approach can adequately describe the local electrostatic and van der Waals forces that determine the orientations of these hydrogens. Neutron densities, derived from 2.1{Angstrom} D{sub 2}O-H{sub 2}O difference Fourier maps, provide a database of 27 well-ordered hydroxyl hydrogens. Most of the simulated hydroxyl orientations are within a standard deviation of the experimentally-observed positions, including several examples in which both the simulation and the neutron density indicate that a hydroxyl group is shifted from a {open_quote}standard{close_quote} rotamer. For the most highly ordered water molecules, the hydrogen distributions calculated from the trajectory were in good agreement with neutron density; simulated water molecules that displayed multiple hydrogen bonding networks had correspondingly broadened neutron density profiles. This comparison was facilitated by development of a method to construct a pseudo 2{Angstrom} density map based on the hydrogen atom distributions from the simulation. The degree of disorder of internal water molecules is shown to result primarily from the electrostatic environment surrounding that water molecule as opposed to the cavity size available to the molecule. A method is presented for comparing the discrete observations sampled in a dynamics trajectory with the time- averaged data obtained from X-ray or neutron diffraction studies. This method is particularly useful for statically-disordered water molecules, in which the average location assigned from a trajectory may represent a site of relatively low occupancy.

  11. On the Several Molecules and Nanostructures of Water

    Directory of Open Access Journals (Sweden)

    Cynthia Kolb Whitney

    2012-01-01

    Full Text Available This paper investigates the water molecule from a variety of viewpoints. Water can involve different isotopes of Hydrogen and Oxygen, it can form differently shaped isomer molecules, and, when frozen, it occupies space differently than most other substances do. The tool for conducting the investigation of all this is called ‘Algebraic Chemistry’. This tool is a quantitative model for predicting the energy budget for all sorts of changes between different ionization states of atoms that are involved in chemical reactions and in changes of physical state. The model is based on consistent patterns seen in empirical data about ionization potentials, together with rational scaling laws that can interpolate and extrapolate for situations where no data are available. The results of the investigation of the water molecule include comments, both positive and negative, about technologies involving heavy water, poly water, Brown’s gas, and cold fusion.

  12. On equilibrium structures of the water molecule

    Science.gov (United States)

    Császár, Attila G.; Czakó, Gábor; Furtenbacher, Tibor; Tennyson, Jonathan; Szalay, Viktor; Shirin, Sergei V.; Zobov, Nikolai F.; Polyansky, Oleg L.

    2005-06-01

    Equilibrium structures are fundamental entities in molecular sciences. They can be inferred from experimental data by complicated inverse procedures which often rely on several assumptions, including the Born-Oppenheimer approximation. Theory provides a direct route to equilibrium geometries. A recent high-quality ab initio semiglobal adiabatic potential-energy surface (PES) of the electronic ground state of water, reported by Polyansky et al. [Polyansky et al.Science 299, 539 (2003)] and called CVRQD here, is analyzed in this respect. The equilibrium geometries resulting from this direct route are deemed to be of higher accuracy than those that can be determined by analyzing experimental data. Detailed investigation of the effect of the breakdown of the Born-Oppenheimer approximation suggests that the concept of an isotope-independent equilibrium structure holds to about 3×10-5Å and 0.02° for water. The mass-independent [Born-Oppenheimer (BO)] equilibrium bond length and bond angle on the ground electronic state PES of water is reBO=0.95782Å and θeBO=104.485°, respectively. The related mass-dependent (adiabatic) equilibrium bond length and bond angle of H2O16 is read=0.95785Å and θead=104.500°, respectively, while those of D2O16 are read=0.95783Å and θead=104.490°. Pure ab initio prediction of J =1 and 2 rotational levels on the vibrational ground state by the CVRQD PESs is accurate to better than 0.002cm-1 for all isotopologs of water considered. Elaborate adjustment of the CVRQD PESs to reproduce all observed rovibrational transitions to better than 0.05cm-1 (or the lower ones to better than 0.0035cm-1) does not result in noticeable changes in the adiabatic equilibrium structure parameters. The expectation values of the ground vibrational state rotational constants of the water isotopologs, computed in the Eckart frame using the CVRQD PESs and atomic masses, deviate from the experimentally measured ones only marginally, especially for A0 and B0. The

  13. Impact of mine tailings on surrounding soils and ground water: Case of Kettara old mine, Morocco

    Science.gov (United States)

    El Amari, K.; Valera, P.; Hibti, M.; Pretti, S.; Marcello, A.; Essarraj, S.

    2014-12-01

    The old ochre-pyrrhotite mine of Kettara, near Marrakech (Morocco) ceased operating some 30 years ago but its excavations, plants, and tailings have been totally abandoned since then. Geochemical analyses of the soils, stream sediments and waters of the surrounding area were carried out to assess the pollution impact of this mining site. Tailing characterization showed the presence of sulphide primary minerals, as well as secondary ones containing among others (Fe, S, Cu, Pb, Zn, Cd, Ni, Cr, Co, As, Se). In spite of the presence of theses pollutants in the Acid Mine Drainage (AMD) of Kettara, groundwater did not show significant levels of these metals probably related to the low ion circulation under the local dry climate with low annual rainfall that prevents metal ion circulation. The chemical analyses of soil and stream sediment samples included elements most of which are internationally considered as dangerous for human health (As, Cd, Co, Cr, Cu, Fe, Ni, Pb, S, Se and Zn). Geochemical maps of these elements showed that Cr and Ni were linked to mafic intrusions of Kettara sector. Sulphur is linked to the mining activity and the others are related both to lithological outcrops and mining activity. However, the levels of these contaminants did not exceed Italian Standards of soil pollution.

  14. Adsorption mechanism of water molecule on goethite (010) surface

    Science.gov (United States)

    Xiu, Fangyuan; Zhou, Long; Xia, Shuwei; Yu, Liangmin

    2016-12-01

    Goethite widely exists among ocean sediments; it plays an important role in fixing heavy metals and adsorbing organic contaminants. So the understanding of the adsorbing process of water molecule on its surface will be very helpful to further reveal such environmental friendly processes. The configuration, electronic properties and interaction energy of water molecules adsorbed on pnma goethite (010) surface were investigated in detail by using density functional theory on 6-31G (d,p) basis set and projector- augment wave (PAW) method. The mechanism of the interaction between goethite surface and H2O was proposed. Despite the differences in total energy, there are four possible types of water molecule adsorption configurations on goethite (010) surface (Aa, Ab, Ba, Bb), forming coordination bond with surface Fe atom. Results of theoretical modeling indicate that the dissociation process of adsorbed water is an endothermic reaction with high activation energy. The dissociation of adsorbed water molecule is a proton transportation process between water's O atoms and surface. PDOS results indicate that the bonding between H2O and (010) surface is due to the overlapping of water's 2p orbitals and Fe's 3d orbitals. These results clarify the mechanism on how adsorbed water is dissociated on the surface of goethite and potentially provide useful information of the surface chemistry of goethite.

  15. Analysis on mechanism and key factors of surrounding rock instability in deeply inclined roadway affected by argillation and water seepage

    Institute of Scientific and Technical Information of China (English)

    Ma Rui; Li Guichen; Zhang Nong; Liu Cong; Wei Yinghao; Zhang Ming

    2015-01-01

    Based on the characteristics of surrounding rocks for deeply inclined roadway affected by argillation and water seepage, a structure model of layer crack plate was established to analyze the shear sliding insta-bility mechanism. Through solid mechanics analysis of anchored surrounding rock with defect from water seepage, combined with numerical analysis for instability mechanism under water seepage in deeply inclined roadway, key factors were proposed. Results show that with increasing height of layer crack plate, lateral buckling critical load value for high wall of the roadway decreases;there is a multi-stage distribution for tensile stress along the anchor bolt with defect under pulling state condition;groundwater seepage seriously affects the strength of surrounding rock of the roadway, to some extent the plastic zone of the high side rises up to 8 m. Finally some support strategies were proposed for the inclined roadway and successfully applied to Haoyuan coal mine in Tiela mining area, western China.

  16. The elliptical oscillations of the protons of water molecules

    Directory of Open Access Journals (Sweden)

    Николай Тимофеевич Малафаев

    2017-01-01

    Full Text Available The analysis of elliptical oscillations of the protons of water molecules by means of a dual-frequency pendulum model is carried out. The vibrational mode is determined, for which the average angles of pendulum deviation are consistent with the corners of bends of hydrogen bonds in water. The possibility of occurrence of elliptical and ellipse-like rotation of protons in the liquid water around the axis of molecules bonds in a non-uniform in the angle field of intermolecular forces is proved

  17. Study of the consequences of secondary water radiolysis within and surrounding a defective canister

    Energy Technology Data Exchange (ETDEWEB)

    Jinsong Liu; Neretnieks, I. [Royal Inst. of Tech., Stockholm (Sweden). Dept. of Chemical Engineering and Technology; Stroemberg, Bo [Swedish Nuclear Power Inspectorate, Stockholm (Sweden)

    2000-11-01

    Consequences of secondary water radiolysis, caused by dispersed radionuclides released from spent nuclear fuel, both inside a defective canister and in the bentonite buffer surrounding the canister have been studied. The dissolution rate of the spent fuel is assumed to be controlled by chemical kinetics. Several cases have been addressed. First a simple mass balance model is presented. Some very conservative assumptions like complete failure of the canister one thousand years after its deposition in the repository and instantaneous oxidation rate of the spent fuel are deliberately made, to explore the upper bound limit of the effect of the secondary water radiolysis on the spent fuel dissolution. The model results show that the spent fuel could possibly be oxidised in an ever-increasing rate with these very simplified assumptions. More realistic and less conservative cases are then considered. In these cases, the canister is assumed to be initially defective with a hole of a few millimeters on its wall. The small hole will considerably restrict the transport of oxidants through the canister wall and the release of radionuclides to the outside of the canister. The spent fuel dissolution is assumed to be controlled by chemical kinetics at rates extrapolated from experimental studies. The cases are modelled with progressive complication. In the first case the effect of the secondary radiolysis inside fuel canister is neglected. It is also assumed that secondary phases of radionuclides do not precipitate inside the canister. The model results show that a relatively large domain of the near-field can be oxidised by the oxidants of secondary radiolysis. In the second case it is assumed that the radionuclide concentration within the canister is controlled by its respective solubility limit. The amount of radionuclides released out of the canister will then be limited by the solubility of the secondary phases. The effect of the secondary radiolysis will be quite limited in

  18. Effect of Adsorbed Alcohol Layers on the Behavior of Water Molecules Confined in a Graphene Nanoslit: A Molecular Dynamics Study.

    Science.gov (United States)

    Gao, Qingwei; Zhu, Yudan; Ruan, Yang; Zhang, Yumeng; Zhu, Wei; Lu, Xiaohua; Lu, Linghong

    2017-09-11

    With the rapid development of a two-dimensional (2D) nanomaterial, the confined liquid binary mixture has attracted increasing attention, which has significant potential in membrane separation. Alcohol/water is one of the most common systems in liquid-liquid separation. As one of the most focused systems, recent studies have found that ethanol molecules were preferentially adsorbed on the inner surface of the pore wall and formed an adsorbed ethanol layer under 2D nanoconfinement. To evaluate the effect of the alcohol adsorption layer on the mobility of water molecules, molecular simulations were performed to investigate four types of alcohol/water binary mixtures confined under a 20 Å graphene slit. Residence times of the water molecules covering the alcohol layer were in the order of methanol/water molecules and the surrounding water molecules could induce a small degree of damage to the H-bond network of the water molecules covering the alcohol layer, resulting in the long residence time of the water molecules.

  19. Anisotropic diffusion of water molecules in hydroxyapatite nanopores

    Science.gov (United States)

    Prakash, Muthuramalingam; Lemaire, Thibault; Caruel, Matthieu; Lewerenz, Marius; de Leeuw, Nora H.; Di Tommaso, Devis; Naili, Salah

    2017-07-01

    New insights into the dynamical properties of water in hydroxyapatite (HAP) nanopores, a model system for the fluid flow within nanosize spaces inside the collagen-apatite structure of bone, were obtained from molecular dynamics simulations of liquid water confined between two parallel HAP surfaces of different sizes (20 Å ≤ H ≤ 240 Å). Calculations were conducted using a core-shell interatomic potential for HAP together with the extended simple point charge model for water. This force field gives an activation energy for water diffusion within HAP nanopores that is in excellent agreement with available experimental data. The dynamical properties of water within the HAP nanopores were quantified in terms of the second-order water diffusion tensor. Results indicate that water diffuses anisotropically within the HAP nanopores, with the solvent molecules moving parallel to the surface twice as fast as the perpendicular direction. This unusual dynamic behaviour is linked to the strong polarizing effect of calcium ions, and the synergic interactions between the water molecules in the first hydration layer of HAP with the calcium, hydroxyl, and phosphate ions, which facilitates the flow of water molecules in the directions parallel to the HAP surface.

  20. Niches of dominant fish in the waters surrounding the Taishan Islands, China

    Science.gov (United States)

    Yang, Lu; Chen, Jie; Yang, Shengyun; Zhong, Huiqi; Ju, Peilong; Yang, Shunliang; Sun, Qinqin; Chen, Mingru

    2016-07-01

    An index of relative importance (IRI) was employed to screen for dominant fish in the waters surrounding the Taishan Islands, China, using data from four seasonal trawl surveys undertaken between 2012 and 2013. Niche breadth and niche overlap were measured using the Feinsinger and Morisita-Horn indices, respectively, and the characteristics and seasonal variations in the niches of dominant fish were assessed via non-metric multidimensional scaling (NMDS) and cluster analysis. A total of 80 fish species, including 16 dominant species, were recorded. Only Amblychaeturichthys hexanema was dominant in all seasons. According to niche breadth values and NMDS, the 16 dominant species were grouped into the following three types: (1) wide niche breadth species, including Cynoglossus macrolepidotus, A. hexanema, and Trypauchen vagina, among others; (2) medium niche breadth species, including Setipinna taty and Johnius belangerii; and (3) narrow niche breadth species, including Atrobucca nibe and Coilia mystus. Most species with a wider niche breadth were demersal fish with a lower swimming capability and even distribution. The niche breadth of migrating fish was narrower than that of settled fish. At a given spatial scale, fish with stronger swimming capabilities had a narrower niche breadth. Niche overlap, which is associated with niche specialization, ranged from 0.000 to 0.886 and had an annual mean value of 0.314. In summer and autumn, niche overlap was relatively high within species of the Sciaenidae family and within species of the Gobiidae in autumn. Differences in thermophily, feeding habits, food organism abundance/distribution and predator-prey relationships affected the niche overlap of fish in this area. Cluster analysis revealed that species with the narrowest niche breadth and lowest niche overlap values usually displayed lower aggregation and greater distribution differences compared with other species.

  1. Transport behavior of water molecules through two-dimensional nanopores

    Energy Technology Data Exchange (ETDEWEB)

    Zhu, Chongqin; Li, Hui; Meng, Sheng, E-mail: smeng@iphy.ac.cn [Beijing National Laboratory for Condensed Matter Physics and Institute of Physics, Chinese Academy of Sciences, Beijing 100190 (China)

    2014-11-14

    Water transport through a two-dimensional nanoporous membrane has attracted increasing attention in recent years thanks to great demands in water purification and desalination applications. However, few studies have been reported on the microscopic mechanisms of water transport through structured nanopores, especially at the atomistic scale. Here we investigate the microstructure of water flow through two-dimensional model graphene membrane containing a variety of nanopores of different size by using molecular dynamics simulations. Our results clearly indicate that the continuum flow transits to discrete molecular flow patterns with decreasing pore sizes. While for pores with a diameter ≥15 Å water flux exhibits a linear dependence on the pore area, a nonlinear relationship between water flux and pore area has been identified for smaller pores. We attribute this deviation from linear behavior to the presence of discrete water flow, which is strongly influenced by the water-membrane interaction and hydrogen bonding between water molecules.

  2. Transport behavior of water molecules through two-dimensional nanopores

    Science.gov (United States)

    Zhu, Chongqin; Li, Hui; Meng, Sheng

    2014-11-01

    Water transport through a two-dimensional nanoporous membrane has attracted increasing attention in recent years thanks to great demands in water purification and desalination applications. However, few studies have been reported on the microscopic mechanisms of water transport through structured nanopores, especially at the atomistic scale. Here we investigate the microstructure of water flow through two-dimensional model graphene membrane containing a variety of nanopores of different size by using molecular dynamics simulations. Our results clearly indicate that the continuum flow transits to discrete molecular flow patterns with decreasing pore sizes. While for pores with a diameter ≥15 Å water flux exhibits a linear dependence on the pore area, a nonlinear relationship between water flux and pore area has been identified for smaller pores. We attribute this deviation from linear behavior to the presence of discrete water flow, which is strongly influenced by the water-membrane interaction and hydrogen bonding between water molecules.

  3. Structures of water molecules in carbon nanotubes under electric fields

    Energy Technology Data Exchange (ETDEWEB)

    Winarto,; Takaiwa, Daisuke; Yamamoto, Eiji; Yasuoka, Kenji, E-mail: yasuoka@mech.keio.ac.jp [Department of Mechanical Engineering, Keio University, 3-14-1 Hiyoshi, Kohoku-ku, Yokohama 223-8522 (Japan)

    2015-03-28

    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.

  4. Fingerprints of charge exchange between He2+ and water molecules

    NARCIS (Netherlands)

    Bodewits, D.; Tielens, A.G.G.M.; Morgenstern, R.W.H.; Hoekstra, R.A.

    We have measured state selective cross sections for single and double charge exchange of He2+ and water molecules at velocities of 500-1000 km/s. The cross sections for single electron capture into the HeII(2p) state are much larger than those for double electron capture into the HeI(1s2p) state.

  5. Continuum simulations of water flow past fullerene molecules

    DEFF Research Database (Denmark)

    Popadic, A.; Praprotnik, M.; Koumoutsakos, P.;

    2015-01-01

    We present continuum simulations of water flow past fullerene molecules. The governing Navier-Stokes equations are complemented with the Navier slip boundary condition with a slip length that is extracted from related molecular dynamics simulations. We find that several quantities of interest as ...

  6. On the polarity of buckminsterfullerene with a water molecule inside

    NARCIS (Netherlands)

    Ensing, B.; Costanzo, F.; Silvestrelli, P.L.

    2012-01-01

    Since the recent achievement of Kurotobi and Murata to capture a water molecule in a C60 fullerene (Science2011, 333, 613), there has been a debate about the properties of this H2O@C60 complex. In particular, the polarity of the complex, which is thought to be underlying the easy separation of H2O@C

  7. The exchange of water between the Faroe Shelf and the surrounding waters and its effect on the primary production

    Science.gov (United States)

    Eliasen, Sólvá Karadóttir; Hansen, Bogi; Larsen, Karin Margretha Húsgarð; Hátún, Hjálmar

    2016-01-01

    The interannual variation of the spring bloom and its effect on the marine ecosystem on the Faroe Shelf has been observed for a couple of decades. However, the mechanism controlling the spring bloom has so far not been known and attempts to explain the mechanism have mostly ruled out possibilities. The Faroe Shelf is to a variable degree isolated from the surrounding waters by a tidal front. It has previously been suggested that variations in the density difference across the front and how water masses are transferred across it affect the spring primary production, which is thought to be a driver of the shelf ecosystem. Using air-sea heat flux data and sea temperature observations on the shelf and off the shelf, we estimate the cross-frontal volume exchange in January-April and find that it increases with the tidal current speed and decreases with the cross-frontal temperature difference. Using the observed exchange rates, we show that the phytoplankton growth rate may be reduced by more than 0.05 day- 1 when the exchange is intense and off-shelf production is still low. Based on frontal dynamics theory, we suggest that the cross-frontal exchange rate in the above mentioned period is determined by the rate of vertical turbulent diffusion through the front. A simple theoretical model is found to support this hypothesis qualitatively as well as quantitatively. This supports that variations in horizontal exchange are an important controlling factor of the initial spring bloom and that the horizontal exchange during the winter can be determined by vertical turbulent diffusion. Our results will be relevant for the primary production in other similar systems of small geographical extent and also for other problems involving cross-shelf exchange, such as oil spill dispersal.

  8. Interstellar ices as witnesses of star formation: selective deuteration of water and organic molecules unveiled

    CERN Document Server

    Cazaux, S; Spaans, M

    2011-01-01

    The environments where stars are born contain gas and dust grains covered by icy mantles. As the star forms and heats up its surroundings, the ices evaporate which leads to a very complex chemistry with high abundances of deuterated molecules. While formaldehyde and water are both ice constituents, deuterated formaldehyde is very abundant in comets and star forming regions, while deuterated water rarely is. Here, we explain this selective deuteration by following the formation and evolution of the ices as a cloud collapses to form a star. We show that the deuteration of formaldehyde is sensitive to the gas D/H ratio as the cloud undergoes gravitational collapse, while the deuteration of water strongly depends on the dust temperature at the time of ice formation.

  9. Theoretical relation between water flow rate in a vertical fracture and rock temperature in the surrounding massif

    CERN Document Server

    Maréchal, Jean-Christophe

    2010-01-01

    A steady-state analytical solution is given describing the temperature distribution in a homogeneous massif perturbed by cold water flow through a discrete vertical fracture. A relation is derived to express the flow rate in the fracture as a function of the temperature measured in the surrounding rock. These mathematical results can be useful for tunnel drilling as it approaches a vertical cold water bearing structure that induces a thermal anomaly in the surrounding massif. During the tunnel drilling, by monitoring this anomaly along the tunnel axis one can quantify the flow rate in the discontinuity ahead before intersecting the fracture. The cases of the Simplon, Mont Blanc and Gotthard tunnels (Alps) are handled with this approach which shows very good agreement between observed temperatures and the theoretical trend. The flow rates before drilling of the tunnel predicted with the theoretical solution are similar in the Mont Blanc and Simplon cases, as well as the flow rates observed during the drilling....

  10. Quality evaluation of commercially sold table water samples in Michael Okpara University of Agriculture, Umudike, Nigeria and surrounding environments

    Directory of Open Access Journals (Sweden)

    D.O. Okorie

    2015-01-01

    Full Text Available In Michael Okpara University of Agriculture, Umudike, Nigeria (MOUAU and surrounding environments, table water of different brands is commercially hawked by vendors. To the best of our knowledge, there is no scientific documentation on the quality of these water samples. Hence this study which evaluated the quality of different brands of water samples commercially sold in MOUAU and surrounding environments. The physicochemical properties (pH, total dissolved solids (TDS, biochemical oxygen demand (BOD, total hardness, dissolved oxygen, Cl, NO3, ammonium nitrogen (NH3N, turbidity, total suspended solids (TSS, Ca, Mg, Na and K of the water samples as indices of their quality were carried out using standard techniques. Results obtained from this study indicated that most of the chemical constituents of these table water samples commercially sold in Umudike environment conformed to the standards given by the Nigerian Industrial Standard (NIS, World Health Organization (WHO and American Public Health Association (APHA, respectively, while values obtained for ammonium nitrogen in these water samples calls for serious checks on methods of their production and delivery to the end users.

  11. Variational path integral molecular dynamics study of a water molecule

    Science.gov (United States)

    Miura, Shinichi

    2013-08-01

    In the present study, a variational path integral molecular dynamics method developed by the author [Chem. Phys. Lett. 482, 165 (2009)] is applied to a water molecule on the adiabatic potential energy surface. The method numerically generates an exact wavefunction using a trial wavefunction of the target system. It has been shown that even if a poor trial wavefunction is employed, the exact quantum distribution is numerically extracted, demonstrating the robustness of the variational path integral method.

  12. Dissociative Electron Attachment to Polyatomic Molecules - I : Water

    CERN Document Server

    Ram, N Bhargava; Krishnakumar, E

    2010-01-01

    Using the velocity map imaging technique, we studied and characterized the process of Dissociative Electron Attachment (DEA) in polyatomic molecules like Water, Hydrogen Sulphide, Ammonia, Methane, Formic Acid and Propyl Amine. We present the details of these studies in a series of 5 articles. In the first article here, we discuss the DEA process in gas phase water ($H_{2}O$ and $D_{2}O$) molecules. Electrons of 6.5 eV, 8.5 eV and 12 eV are captured by water molecules in neutral ground state to form $H_{2}O^{-*}$ ($D_{2}O^{-*}$) resonant states which dissociate into an anion fragment and one or more neutrals. Kinetic energy and angular distributions of the fragment anions $H^{-}$($D^{-}$) and $O^{-}$ produced from the three negative ion resonant states in the entire $2\\pi$ scattering range are obtained. Unique angular distribution patterns are observed at the 8.5 eV and 11.8 eV resonances showing dissociation dynamics beyond the axial recoil approximation.

  13. Numerical Analysis of Effect of Water on Explosive Wave Propagation in Tunnels and Surrounding Rock

    Institute of Scientific and Technical Information of China (English)

    XIA Chang-jing; SONG Zhen-duo; TIAN Lu-lu; LIU Hong-bin; WANG Lu; WU Xiao-fang

    2007-01-01

    Based on the application of practical engineering, propagation processes of explosive waves in rock with water well and tunnel are simulated by ANSYS/LS-DYNA software. The evolution of damage in rock is presented. The effect of water on the damage of the concrete slab in a tunnel is compared with damage inflicted without water. The numerical simulation illustrates that water plays an important role in the evolution of damage of the concrete slab in a mine tunnel. In the presence of water in the rock the concrete slab is damaged more severely than without water in rock. The effect of water location in the rock is also considered. It is found that the concrete slab in the tunnel shows various degrees of damage as a function of the different locations of water. Attenuation laws of stress waves over time-space in rock with water are also obtained. Numerical results indicate that, under blast loading, there are three zones in the rock: a crushed zone nearby the explosive charge, a damaged zone and an elastic zone. The conclusions of numerical analysis may provide references for blasting designs and structure protection.

  14. Environmental impacts of Sheba tannery (Ethiopia effluents on the surrounding water bodies

    Directory of Open Access Journals (Sweden)

    Abraha Gebrekidan

    2009-08-01

    Full Text Available The levels of hexavalent chromium from direct and treated Sheba tannery effluents, downstream river and spring water samples and upstream river water samples were determined spectrophotometrically by the s-diphenylcarbazide method at 540 nm. Temporal and representative samples were collected from the untreated tannery effluent (S1, sedimentation pond (S2, chromium oxidation pond (S3, downstream river (S4, downstream spring (S5 and 5 kms upstream river (S6. The mean levels of hexavalent chromium in S1, S2, S3, S4, S5 and S6 were 10.54, 9.15, 7.82, 0.58, 0.54 and 0.015 mg/L, respectively. The levels of hexavalent chromium in the downstream river and spring water samples exceed the World Health Organization (WHO permissible limit of total chromium in drinking waters (0.05 mg/L as opposed to the levels in the upstream waters. The increased concentrations of Cr(VI in the water samples indicate the possible environmental pollution of the downstream water bodies by the Sheba tannery effluents. In view of the toxicity and related environmental hazards, the levels of hexavalent chromium from the Sheba tannery effluents must be reduced to a permissible limit before discharging into the down stream waters being used for domestic purposes by the nearby communities.

  15. The spontaneous synchronized dance of pairs of water molecules

    Energy Technology Data Exchange (ETDEWEB)

    Roncaratti, Luiz F. [Dipartimento di Chimica, Biologia e Biotecnologie, Università degli Studi di Perugia, 06123 Perugia (Italy); Instituto de Física, Universidade de Brasília, 70910-900 Brasília (Brazil); Cappelletti, David, E-mail: david.cappelletti@unipg.it; Pirani, Fernando [Dipartimento di Chimica, Biologia e Biotecnologie, Università degli Studi di Perugia, 06123 Perugia (Italy)

    2014-03-28

    Molecular beam scattering experiments have been performed to study the effect of long-range anisotropic forces on the collision dynamics of two small polar molecules. The main focus of this paper is on water, but also ammonia and hydrogen sulphide molecules have been investigated, and some results will be anticipated. The intermolecular distances mainly probed are of the order of 1 nm and therefore much larger than the molecular dimensions. In particular, we have found that the natural electric field gradient, generated by different spatial orientations of the permanent electric dipoles, is able to promote the transformation of free rotations into coupled pendular states, letting the molecular partners involved in the collision complex swinging to and fro around the field direction. This long-ranged concerted motion manifested itself as large increases of the magnitude of the total integral cross section. The experimental findings and the theoretical treatment developed to shed light on the details of the process suggest that the transformation from free rotations to pendular states depends on the rotational level of both molecules, on the impact parameter, on the relative collision velocity, on the dipole moment product and occurs in the time scale of picoseconds. The consequences of this intriguing phenomenon may be important for the interpretation and, in perspective, for the control of elementary chemical and biological processes, given by polar molecules, ions, and free radicals, occurring in several environments under various conditions.

  16. Identification of a wagging vibrational mode of water molecules at the water/vapor interface.

    Science.gov (United States)

    Perry, Angela; Neipert, Christine; Ridley, Christina; Space, Brian; Moore, Preston B

    2005-05-01

    An improved time correlation function description of sum frequency generation (SFG) spectroscopy was applied to theoretically describe the water/vapor interface. The resulting spectra compare favorably in shape and relative magnitude to extant experimental results in the O-H stretching region of water. Further, the SFG spectra show a well-defined intermolecular mode at 875 cm(-1) that has significant intensity. The resonance is due to a wagging mode localized on a single water molecule. It represents a well-defined population of water molecules at the interface that, along with the free O-H modes, represent the dominant interfacial species.

  17. Synthesis and properties of water-soluble asterisk molecules.

    Science.gov (United States)

    Menger, Fredric M; Azov, Vladimir A

    2002-09-18

    An asterisk is comprised of six semirigid arms projecting from a benzene nucleus. In the case at hand, asterisks were synthesized with one, two, or three aromatic rings (connected by sulfur atoms) in each of the six arms. A phosphomonoester at the termini of each arm solubilized the asterisks in water. The colloidal properties of these amphiphilic molecules were investigated by UV-vis and fluorescence spectroscopy, calorimetry, light scattering, surface tensiometry, and pulse-gradient spin-echo NMR. Solubility, solubilization, metal binding, and micelle "seeding" experiments were also carried out. Chain-conformation and supramolecular assembly into remarkable molecular "scrolls" were investigated by X-ray analysis and electron microscopy, respectively. One of the more interesting properties of the asterisks is that they remain monomeric in water despite having as many as 19 hydrophobic aromatic rings exposed to the water. The reasons for this behavior, and the possibility of exploiting it for constructing enzyme models free from aggregation equilibria, are discussed.

  18. Characterization of ground-water flow between the Canisteo Mine Pit and surrounding aquifers, Mesabi Iron Range, Minnesota

    Science.gov (United States)

    Jones, Perry M.

    2002-01-01

    The U.S. Geological Survey, in cooperation with the Minnesota Department of Natural Resources, conducted a study to characterize ground-water flow conditions between the Canisteo Mine Pit, Bovey, Minnesota, and surrounding aquifers following mine abandonment. The objective of the study was to estimate the amount of steady-state, ground-water flow between the Canisteo Mine Pit and surrounding aquifers at pit water-level altitudes below the level at which surface-water discharge from the pit may occur. Single-well hydraulic tests and stream-hydrograph analyses were conducted to estimate horizontal hydraulic conductivities and ground-water recharge rates, respectively, for glacial aquifers surrounding the mine pit. Average hydraulic conductivity values ranged from 0.05 to 5.0 ft/day for sands and clays and from 0.01 to 121 ft/day for coarse sands, gravels, and boulders. The 15-year averages for the estimated annual recharge using the winter records and the entire years of record for defining baseflow recession rates were 7.07 and 7.58 in., respectively. These recharge estimates accounted for 25 and 27 percent, respectively, of the average annual precipitation for the 1968-82 streamflow monitoring period. Ground-water flow rates into and out of the mine pit were estimated using a calibrated steady-state, ground-water flow model simulating an area of approximately 75 mi2 surrounding the mine pit. The model residuals, or difference between simulated and measured water levels, for 15 monitoring wells adjacent to the mine pit varied between +28.65 and –3.78 ft. The best-match simulated water levels were within 4 ft of measured water levels for 9 of the 15 wells, and within 2 ft for 4 of the wells. The simulated net ground-water flow into the Canisteo Mine Pit was +1.34 ft3/s, and the net ground-water flow calculated from pit water levels measured between July 5, 1999 and February 25, 2001 was +5.4 ft3/s. Simulated water levels and ground-water flow to and from the mine

  19. Hydrogen bonding characterization in water and small molecules

    Science.gov (United States)

    Silvestrelli, Pier Luigi

    2017-06-01

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

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

    CERN Document Server

    Guggemos, Nicholas; Kresin, Vitaly V

    2015-01-01

    The electric dipole moments of $(H_{2}O)_{n}DCl$ ($n=3-9$) clusters have been measured by the beam deflection method. Reflecting the (dynamical) charge distribution within the system, the dipole moment contributes information about the microscopic structure of nanoscale solvation. The addition of a DCl molecule to a water cluster results in a strongly enhanced susceptibility. There is evidence for a noticeable rise in the dipole moment occurring at $n\\approx5-6$. This size is consistent with predictions for the onset of ionic dissociation. Additionally, a molecular dynamics model suggests that even with a nominally bound impurity an enhanced dipole moment can arise due to the thermal and zero point motion of the proton and the water molecules. The experimental measurements and the calculations draw attention to the importance of fluctuations in defining the polarity of water-based nanoclusters, and generally to the essential role played by motional effects in determining the response of fluxional nanoscale sy...

  1. Extending results from agricultural fields with intensively monitored data to surrounding areas for water quality management

    Science.gov (United States)

    A 45% reduction in riverine total nitrogen flux from the 1980-1996 time period is needed to meet water quality goals in the Mississippi Basin and Gulf of Mexico. This paper addresses the goal of reducing nitrogen in the Mississippi River through three objectives. First, the paper outlines an approac...

  2. Seasonal Variation in Sea Turtle Density and Abundance in the Southeast Florida Current and Surrounding Waters.

    Science.gov (United States)

    Bovery, Caitlin M; Wyneken, Jeanette

    2015-01-01

    Assessment and management of sea turtle populations is often limited by a lack of available data pertaining to at-sea distributions at appropriate spatial and temporal resolutions. Assessing the spatial and temporal distributions of marine turtles in an open system poses both observational and analytical challenges due to the turtles' highly migratory nature. Surface counts of marine turtles in waters along the southern part of Florida's east coast were made in and adjacent to the southeast portion of the Florida Current using standard aerial surveys during 2011 and 2012 to assess their seasonal presence. This area is of particular concern for sea turtles as interest increases in offshore energy developments, specifically harnessing the power of the Florida Current. While it is understood that marine turtles use these waters, here we evaluate seasonal variation in sea turtle abundance and density over two years. Density of sea turtles observed within the study area ranged from 0.003 turtles km-2 in the winter of 2011 to 0.064 turtles km-2 in the spring of 2012. This assessment of marine turtles in the waters off southeast Florida quantifies their in-water abundance across seasons in this area to establish baselines and inform future management strategies of these protected species.

  3. Seasonal Variation in Sea Turtle Density and Abundance in the Southeast Florida Current and Surrounding Waters

    Science.gov (United States)

    Bovery, Caitlin M.; Wyneken, Jeanette

    2015-01-01

    Assessment and management of sea turtle populations is often limited by a lack of available data pertaining to at-sea distributions at appropriate spatial and temporal resolutions. Assessing the spatial and temporal distributions of marine turtles in an open system poses both observational and analytical challenges due to the turtles’ highly migratory nature. Surface counts of marine turtles in waters along the southern part of Florida’s east coast were made in and adjacent to the southeast portion of the Florida Current using standard aerial surveys during 2011 and 2012 to assess their seasonal presence. This area is of particular concern for sea turtles as interest increases in offshore energy developments, specifically harnessing the power of the Florida Current. While it is understood that marine turtles use these waters, here we evaluate seasonal variation in sea turtle abundance and density over two years. Density of sea turtles observed within the study area ranged from 0.003 turtles km-2 in the winter of 2011 to 0.064 turtles km-2 in the spring of 2012. This assessment of marine turtles in the waters off southeast Florida quantifies their in-water abundance across seasons in this area to establish baselines and inform future management strategies of these protected species. PMID:26717520

  4. Characterizing Structural Stability of Amyloid Motif Fibrils Mediated by Water Molecules.

    Science.gov (United States)

    Choi, Hyunsung; Chang, Hyun Joon; Lee, Myeongsang; Na, Sungsoo

    2017-02-04

    In biological systems, structural confinements of amyloid fibrils can be mediated by the role of water molecules. However, the underlying effect of the dynamic behavior of water molecules on structural stabilities of amyloid fibrils is still unclear. By performing molecular dynamics simulations, we investigate the dynamic features and the effect of interior water molecules on conformations and mechanical characteristics of various amyloid fibrils. We find that a specific mechanism induced by the dynamic properties of interior water molecules can affect diffusion of water molecules inside amyloid fibrils, inducing their different structural stabilities. The conformation of amyloid fibrils induced by interior water molecules show the fibrils' different mechanical features. We elucidate the role of confined and movable interior water molecules in structural stabilities of various amyloid fibrils. Our results offer insights not only in further understanding of mechanical features of amyloids as mediated by water molecules, but also in the fine-tuning of the functional abilities of amyloid fibrils for applications.

  5. Continuum simulations of water flow past fullerene molecules

    Science.gov (United States)

    Popadić, A.; Praprotnik, M.; Koumoutsakos, P.; Walther, J. H.

    2015-09-01

    We present continuum simulations of water flow past fullerene molecules. The governing Navier-Stokes equations are complemented with the Navier slip boundary condition with a slip length that is extracted from related molecular dynamics simulations. We find that several quantities of interest as computed by the present model are in good agreement with results from atomistic and atomistic-continuum simulations at a fraction of the cost. We simulate the flow past a single fullerene and an array of fullerenes and demonstrate that such nanoscale flows can be computed efficiently by continuum flow solvers, allowing for investigations into spatiotemporal scales inaccessible to atomistic simulations.

  6. Evaluation of stream water quality in Atlanta, Georgia, and the surrounding region (USA)

    Science.gov (United States)

    Peters, N.E.; Kandell, S.J.

    1999-01-01

    A water-quality index (WQI) was developed from historical data (1986-1995) for streams in the Atlanta Region and augmented with 'new' and generally more comprehensive biweekly data on four small urban streams, representing an industrial area, a developed medium-density residential area and developing and developed low-density residential areas. Parameter WQIs were derived from percentile ranks of individual water-quality parameter values for each site by normalizing the constituent ranks for values from all sites in the area for a base period, i.e. 1990-1995. WQIs were developed primarily for nutrient-related parameters due to data availability. Site WQIs, which were computed by averaging the parameter WQIs, range from 0.2 (good quality) to 0.8 (poor quality), and increased downstream of known nutrient sources. Also, annual site WQI decreases from 1986 to 1995 at most long-term monitoring sites. Annual site WQI for individual parameters correlated with annual hydrological characteristics, particularly runoff, precipitation quantity, and water yield, reflecting the effect of dilution on parameter values. The WQIs of the four small urban streams were evaluated for the core-nutrient-related parameters, parameters for specific dissolved trace metal concentrations and sediment characteristics, and a species diversity index for the macro-invertebrate taxa. The site WQI for the core-nutrient-related parameters used in the retrospective analysis was, as expected, the worst for the industrial area and the best for the low-density residential areas. However, macro-invertebrate data indicate that although the species at the medium-density residential site were diverse, the taxa at the site were for species tolerant of degraded water quality. Furthermore, although a species-diversity index indicates no substantial difference between the two low-density residential areas, the number for macro-invertebrates for the developing area was much less than that for the developed area

  7. Application of inhomogeneous fluid solvation theory to model the distribution and thermodynamics of water molecules around biomolecules.

    Science.gov (United States)

    Huggins, David J

    2012-11-21

    The structures of biomolecules and the strengths of association between them depend critically on interactions with water molecules. Thus, understanding these interactions is a prerequisite for understanding the structure and function of all biomolecules. Inhomogeneous fluid solvation theory provides a framework to derive thermodynamic properties of individual water molecules from a statistical mechanical analysis. In this work, two biomolecules are analysed to probe the distribution and thermodynamics of surrounding water molecules. The great majority of hydration sites are predicted to contribute favourably to the total free energy with respect to bulk water, though hydration sites close to non-polar regions of the solute do not contribute significantly. Analysis of a biomolecule with a positively and negatively charged functional group predicts that a charged species perturbs the free energy of water molecules to a distance of approximately 6.0 Å. Interestingly, short simulations are found to provide converged predictions if samples are taken with sufficient frequency, a finding that has the potential to significantly reduce the required computational cost of such analysis. In addition, the predicted thermodynamic properties of hydration sites with the potential for direct hydrogen bonding interactions are found to disagree significantly for two different water models. This study provides important information on how inhomogeneous fluid solvation theory can be employed to understand the structures and intermolecular interactions of biomolecules.

  8. An analysis of water samples surrounding swine farms in Timis County – A practical guide

    Directory of Open Access Journals (Sweden)

    Valentin L. Ordodi

    2013-11-01

    Full Text Available The most important role in biological soil pollution is allocated to the untreated waste water used to ground’s fertirigation from livestock farms, and in particular of swine units. Applying of arbitrary measures, and national and European legislation’s non-compliance are main factors that often makes from this issue a public health problem by the great impact it can generate and create in large agglomerations and animals. The diluted manures are able to affect the quality of the environment mainly by: nitrous oxide, ammonia, methane, hydrogen sulphide, volatile organic compounds, etc. and they, being administered in soils, may cause epizootic and epidemiological aspects and also those relating to environmental protection. In this respect it rise the need for all livestock farms to apply appropriate measures for certain manure treatment, different to species of animals and depending on the collection and discharge systems used. This paper is an original research work and it intends to be also a practical guide to follow for those interested in field research of environmental pollution. There are presented current investigation methodologies of water’s quality from swine farms vicinity in Timis County. In four chapters are presented: primary water analysis methodology, the determination of chlorides, nitrates and phosphates for each substance being presented methodology, kits and reagents necessary specific results and their interpretation and conclusions for each study. The last chapter was allocated to the description of the potentially polluting compounds determination by GC-MS technique.

  9. Seasonal distribution and correlates of transparent exopolymer particles (TEP) in the waters surrounding mangroves in the Sundarbans

    Science.gov (United States)

    Chowdhury, Chumki; Majumder, Natasha; Jana, Tapan Kumar

    2016-06-01

    In situ concentration of transparent exopolymer particles (TEP) are usually associated with phytoplankton dominated by diatoms and their release of precursor polysaccharide material in the aquatic system. Here, we present temporal data on TEP variation and related habitat parameters for waters surrounding mangroves in the Sundarbans located at the coastal boundary of the Ganges River delta. Over three study years (2009-2011), TEP concentration was highest during the post-monsoon period and was mainly a function of phytoplankton production. The most common diatom species (by percentage of relative abundance) were Skeletonema cf. costatum (Cleve 1873), Ditylum brightwellii (Gosse 1850), and Chaetoceros sp. During the post-monsoon, when phytoplankton was abundant TEP/Chl-a ratio was relatively low and as nutrients depleted from water, phytoplankton biomass declined subsequently, increasing mean TEP/Chl-a ratio in the pre-monsoon.

  10. Design and implementation of a visual monitoring system to ensure safety in the water surrounding a container vessel

    Institute of Scientific and Technical Information of China (English)

    JIN Yong-xing; WANG Ze-sheng; CHEN Jin-biao; BUPing

    2008-01-01

    Container vessels navigate among the world's ports, frequently passing through narrow and congested waters. Due to the many layers of containers on a container vessel's decks, it is difficult for the crew to be aware of all fishing vessels and other obstacles in a container vessel's radar observation blind zone. This greatly increases the risk of collisions and other accidents. Given such great challenges to safe navigation and safety management with container vessels, their security risks are severe. An effective visual monitoring system can improve the safety of the water area surrounding container vessel by eliminating a vessel's observation blind zone, providing an effective safety measure for vessels navigating fishing zones and other troublesome areas. The system has other functions, such as accident recording, ship security, and monitoring of loading and unloading operations, thus ensuring the ship operates safely. Six months' trial operation showed that the system facilitates safe navigation of container vessels.

  11. Molecular dynamics study of water molecule diffusion in oil-paper insulation materials

    Science.gov (United States)

    Liao, Rui-Jin; Zhu, Meng-Zhao; Yang, Li-Jun; Zhou, Xin; Gong, Chun-Yan

    2011-03-01

    Moisture is an important factor that influences the safe operation of transformers. In this study, molecular dynamics was employed to investigate the diffusion behavior of water molecules in the oil-paper insulation materials of transformers. Two oil-cellulose models were built. In the first model, water molecules were initially distributed in oil, and in the second model, water molecules were distributed in cellulose. The non-bonding energies of interaction between water molecules and oil, and between water molecules and cellulose, were calculated by the Dreiding force field. The interaction energy was found to play a dominant role in influencing the equilibrium distribution of water molecules. The radial direction functions of water molecules toward oil and cellulose indicate that the hydrogen bonds between water molecules and cellulose are sufficiently strong to withstand the operating temperature of the transformer. Mean-square displacement analysis of water molecules diffusion suggests that water molecules initially distributed in oil showed anisotropic diffusion; they tended to diffuse toward cellulose. Water molecules initially distributed in cellulose diffused isotropically. This study provides a theoretical contribution for improvements in online monitoring of water in transformers, and for subsequent research on new insulation materials.

  12. A critical review of records of alien marine species from the Maltese Islands and surrounding waters (Central Mediterranean

    Directory of Open Access Journals (Sweden)

    M. SCIBERRAS

    2007-06-01

    Full Text Available An updated list of alien marine species recorded from the Maltese Islands and surrounding waters, compiled from scientific and ‘grey’ literature and from authenticated unpublished reports to the authors, is presented. The listed species are classified in one of four categories as regards establishment status: established, casual, invasive and questionable. Doubtful records are listed as ‘?’. A total of 48 species, including nine dubious ones, are included in the list. Of the accepted records, 64% are established, of which 15.4% are invasive, 18% are casual and 18% are questionable. The most represented groups are molluscs (14 species, fish (13 species and macrophytes (10 species. Six species are classified as invasive in Maltese waters: Lophocladia lallemandii, Womersleyella setacea, Caulerpa racemosa var. cylindracea, Percnon gibbesi, Fistularia commersonii and Sphoeroides pachygaster; impacts of some of these species on local ecosystems are discussed. Since the early 1900s, there has been an increasing trend in the number of alien marine species reported from the Maltese Islands. Transportation via shipping and in connection with aquaculture, as well as the range expansion of Lessepsian immigrants, appear to be the most common vectors for entry, accounting for 20%, 11% and 32% respectively of the alien species included in this review. The general warming trend of Mediterranean waters and increasing marine traffic may be facilitating the spread of warm-water Atlantic and Indo-Pacific species to the central Mediterranean, including the Maltese Islands.

  13. A critical review of records of alien marine species from the Maltese Islands and surrounding waters (Central Mediterranean

    Directory of Open Access Journals (Sweden)

    M. SCIBERRAS

    2012-12-01

    Full Text Available An updated list of alien marine species recorded from the Maltese Islands and surrounding waters, compiled from scientific and ‘grey’ literature and from authenticated unpublished reports to the authors, is presented. The listed species are classified in one of four categories as regards establishment status: established, casual, invasive and questionable. Doubtful records are listed as ‘?’. A total of 48 species, including nine dubious ones, are included in the list. Of the accepted records, 64% are established, of which 15.4% are invasive, 18% are casual and 18% are questionable. The most represented groups are molluscs (14 species, fish (13 species and macrophytes (10 species. Six species are classified as invasive in Maltese waters: Lophocladia lallemandii, Womersleyella setacea, Caulerpa racemosa var. cylindracea, Percnon gibbesi, Fistularia commersonii and Sphoeroides pachygaster; impacts of some of these species on local ecosystems are discussed. Since the early 1900s, there has been an increasing trend in the number of alien marine species reported from the Maltese Islands. Transportation via shipping and in connection with aquaculture, as well as the range expansion of Lessepsian immigrants, appear to be the most common vectors for entry, accounting for 20%, 11% and 32% respectively of the alien species included in this review. The general warming trend of Mediterranean waters and increasing marine traffic may be facilitating the spread of warm-water Atlantic and Indo-Pacific species to the central Mediterranean, including the Maltese Islands.

  14. Sticking of molecules on non-porous amorphous water ice

    CERN Document Server

    He, Jiao; Vidali, Gianfranco

    2016-01-01

    Accurate modeling of physical and chemical processes in the interstellar medium requires detailed knowledge of how atoms and molecule adsorb on dust grains. However, the sticking coefficient, a number between 0 and 1 that measures the first step in the interaction of a particle with a surface, is usually assumed in simulations of ISM environments to be either 0.5 or 1. Here we report on the determination of the sticking coefficient of H$_2$, D$_2$, N$_2$, O$_2$, CO, CH$_4$, and CO$_2$ on non-porous amorphous solid water (np-ASW). The sticking coefficient was measured over a wide range of surface temperatures using a highly collimated molecular beam. We showed that the standard way of measuring the sticking coefficient --- the King-Wells method --- leads to the underestimation of trapping events in which there is incomplete energy accommodation of the molecule on the surface. Surface scattering experiments with the use of a pulsed molecular beam are used instead to measure the sticking coefficient. Based on th...

  15. Distribution of binding energies of a water molecule in the water liquid-vapor interface

    Energy Technology Data Exchange (ETDEWEB)

    Chempath, Shaji [Los Alamos National Laboratory; Pratt, Lawrence R [TULANE UNIV

    2008-01-01

    Distributions of binding energies of a water molecule in the water liquid-vapor interface are obtained on the basis of molecular simulation with the SPC/E model of water. These binding energies together with the observed interfacial density profile are used to test a minimally conditioned Gaussian quasi-chemical statistical thermodynamic theory. Binding energy distributions for water molecules in that interfacial region clearly exhibit a composite structure. A minimally conditioned Gaussian quasi-chemical model that is accurate for the free energy of bulk liquid water breaks down for water molecules in the liquid-vapor interfacial region. This breakdown is associated with the fact that this minimally conditioned Gaussian model would be inaccurate for the statistical thermodynamics of a dilute gas. Aggressive conditioning greatly improves the performance of that Gaussian quasi-chemical model. The analogy between the Gaussian quasi-chemical model and dielectric models of hydration free energies suggests that naive dielectric models without the conditioning features of quasi-chemical theory will be unreliable for these interfacial problems. Multi-Gaussian models that address the composite nature of the binding energy distributions observed in the interfacial region might provide a mechanism for correcting dielectric models for practical applications.

  16. Ground-water hydrology of Ogden Valley and surrounding area, eastern Weber County, UT, and simulation of ground-water flow in the Valley-fill aquifer system

    Science.gov (United States)

    Avery, Charles

    1994-01-01

    The ground-water resources in Ogden Valley, eastern Weber County, Utah, were the subject of a study to provide a better understanding of the hydrologic system in the valley and to estimate the hydrologic effects of future ground-water development. The study area included the drainage basin of the Ogden River upstream from Pineview Reservoir dam and the drainage basin of Wheeler Creek. Ogden Valley and the surrounding area are underlain by rocks that range in age from Precambrian to Quaternary.The consolidated rocks that transmit and yield the most water in the area surrounding Ogden Valley are the Paleozoic carbonate rocks and the Wasatch Formation of Tertiary age. Much of the recharge to the consolidated rocks is from snowmelt that infiltrates the Wasatch Formation, which underlies a large part of the study area. Discharge from the consolidated rocks is by streams, evapotranspiration, springs, subsurface outflow, and pumping from wells. Water in the consolidated rocks is a calcium bicarbonate type and has a dissolved-solids concentration of less than 250 milligrams per liter.

  17. Concentration of nitrogen molecules needed by nitrogen nanobubbles existing in bulk water

    Institute of Scientific and Technical Information of China (English)

    张萌; 涂育松; 方海平

    2013-01-01

    This paper investigates the stability of nitrogen nanobubbles under dif-ferent concentrations of nitrogen molecules by molecular dynamics simulations. It is found that the stability of nanobubbles is very sensitive to the concentration of nitrogen molecules in water. A sharp transition between disperse states and assemble states of nitrogen molecules is observed when the concentration of nitrogen molecules is changed. The relevant critical concentration of nitrogen molecules needed by the existing nitrogen nanobubbles is analyzed.

  18. Quantum Tunneling of Water in Beryl: A New State of the Water Molecule.

    Science.gov (United States)

    Kolesnikov, Alexander I; Reiter, George F; Choudhury, Narayani; Prisk, Timothy R; Mamontov, Eugene; Podlesnyak, Andrey; Ehlers, George; Seel, Andrew G; Wesolowski, David J; Anovitz, Lawrence M

    2016-04-22

    Using neutron scattering and ab initio simulations, we document the discovery of a new "quantum tunneling state" of the water molecule confined in 5 Å channels in the mineral beryl, characterized by extended proton and electron delocalization. We observed a number of peaks in the inelastic neutron scattering spectra that were uniquely assigned to water quantum tunneling. In addition, the water proton momentum distribution was measured with deep inelastic neutron scattering, which directly revealed coherent delocalization of the protons in the ground state.

  19. Rapid and accurate prediction and scoring of water molecules in protein binding sites.

    Directory of Open Access Journals (Sweden)

    Gregory A Ross

    Full Text Available Water plays a critical role in ligand-protein interactions. However, it is still challenging to predict accurately not only where water molecules prefer to bind, but also which of those water molecules might be displaceable. The latter is often seen as a route to optimizing affinity of potential drug candidates. Using a protocol we call WaterDock, we show that the freely available AutoDock Vina tool can be used to predict accurately the binding sites of water molecules. WaterDock was validated using data from X-ray crystallography, neutron diffraction and molecular dynamics simulations and correctly predicted 97% of the water molecules in the test set. In addition, we combined data-mining, heuristic and machine learning techniques to develop probabilistic water molecule classifiers. When applied to WaterDock predictions in the Astex Diverse Set of protein ligand complexes, we could identify whether a water molecule was conserved or displaced to an accuracy of 75%. A second model predicted whether water molecules were displaced by polar groups or by non-polar groups to an accuracy of 80%. These results should prove useful for anyone wishing to undertake rational design of new compounds where the displacement of water molecules is being considered as a route to improved affinity.

  20. Reactivity of ionic oxides through water molecules adsorption process; MgO-V sub 2 O sub 5 behaviour

    Energy Technology Data Exchange (ETDEWEB)

    Goni-Elizalde, S. (Consejo Superior de Investigaciones Cientificas, Madrid (Spain). Instituto de Ciencias de la Construccion Eduardo Torroja); Garcia-Clavel, M.E. (Consejo Superior de Investigaciones Cientificas, Madrid (Spain). Instituto de Edafologia)

    1991-03-01

    Crystalline V{sub 2}O{sub 5} reactivity is strongly dependent on both particle size and relative humidity surrounding the sample. To study the increase of reactivity of crystalline V{sub 2}O{sub 5} (grain size<0.05 mm), a mixture of MgO-V{sub 2}O{sub 5} (1:1) has been kept in a watervapour saturated atmosphere for different periods of time. X-ray diffraction is employed to follow the structural evolution of the mixture, the adsorption process of water molecules has been studied by infrared spectroscopy as well as by thermogravimetry. (author). 11 refs.; 5 figs.; 1 tab.

  1. The equivalent potential of water molecules for electronic structure of lysine

    Institute of Scientific and Technical Information of China (English)

    LI ChunJie; ZHENG HaoPing; WANG XueMei

    2007-01-01

    In order to get more reliable electronic structures of proteins in aqueous solution,it is necessary to construct a potential of water molecules for protein's electronic structure calculation.The lysine is a hydrophilic amino acid.It is positively charged (Lys+) in neutral water solution.The first-principles,all-electron,ab initio calculations,based on the density functional theory,have been performed to construct such an equivalent potential of water molecules for lysine (Lys+).The process consists of three parts.First,the electronic structure of the cluster containing Lys+ and water molecules is calculated.By adjusting the positions of water molecules,the geometric structure of the cluster having minimum total energy is determined.Then,based on the structure,the electronic structure of Lys+ with the potential of water molecules is calculated using the self-consistent cluster-embedding (SCCE) method.Finally,the electronic structure of Lys+ with the potential of dipoles is calculated.The dipoles are adjusted so that the electronic structure of Lys+ with the potential of dipoles is close to that of water molecules.Thus the equivalent potential of water molecules for the electronic structure of lysine is obtained.The major effect of water molecules on lysine's electronic structure is raising the occupied eigenvalues about 0.5032 eV,and broadening energy gap 89%.The effect of water molecules on the electronic structure of lysine can be simulated by dipoles potential.

  2. The equivalent potential of water molecules for electronic structure of lysine

    Institute of Scientific and Technical Information of China (English)

    2007-01-01

    In order to get more reliable electronic structures of proteins in aqueous solution, it is necessary to construct a potential of water molecules for protein’s electronic structure calculation. The lysine is a hydrophilic amino acid. It is positively charged (Lys+) in neutral water solution. The first-principles, all-electron, ab initio calcula-tions, based on the density functional theory, have been performed to construct such an equivalent potential of water molecules for lysine (Lys+). The process consists of three parts. First, the electronic structure of the cluster containing Lys+ and water molecules is calculated. By adjusting the positions of water molecules, the geometric structure of the cluster having minimum total energy is determined. Then, based on the structure, the electronic structure of Lys+ with the potential of water molecules is calculated using the self-consistent cluster-embedding (SCCE) method. Finally, the electronic structure of Lys+ with the potential of dipoles is calculated. The dipoles are adjusted so that the electronic structure of Lys+ with the potential of dipoles is close to that of water molecules. Thus the equivalent potential of water molecules for the electronic structure of lysine is obtained. The major effect of water molecules on lysine’s electronic structure is raising the occupied eigenvalues about 0.5032 eV, and broadening energy gap 89%. The effect of water molecules on the electronic structure of lysine can be simulated by dipoles potential.

  3. Electron capture by bare ions on water molecules

    Science.gov (United States)

    Rivarola, Roberto; Montenegro, Pablo; Monti, Juan; Fojón, Omar

    2016-05-01

    Single electron capture from water molecules by impact of bare ions is theoretically investigated at intermediate and high collision energies. This reaction is of fundamental importance to determine the deposition of energy in biological matter irradiated with ion beams (hadrontherapy), dominating other ionizing processes of the target at low-intermediate impact velocities and giving principal contributions to the energetic region where electronic stopping power maximizes. The dynamics of the interaction between the aggregates is described within the one active-electron continuum distorted wave-eikonal initial state theory. The orbitals of the target in the ground state are represented using the approximate self-consistent complete neglect of differential orbitals (SC-CNDO) model. The contribution of different molecular orbitals on the partial cross sections to selected n-principal quantum number projectile states is discriminated as well as the collaboration of these n-states on total cross sections. The latter ones are dominated by capture to n=1 states at high enough energies decreasing their contribution as n increases.

  4. Cometary water-group ions in the region surrounding Comet Giacobini-Zinner - Distribution functions and bulk parameter estimates

    Science.gov (United States)

    Staines, K.; Balogh, A.; Cowley, S. W. H.; Richardson, I. G.; Sanderson, T. R.; Tsurutani, B. T.

    1991-01-01

    The bulk parameters (number density and thermal energy density) of cometary water-group ions in the region surrounding Comet Giacobini-Zinner have been derived using data from the EPAS instrument on the ICE spacecraft. The derivation is based on the assumption that the pick-up ion distribution function is isotropic in the frame of the bulk flow, an approximation which has previously been shown to be reasonable within about 400,000 km of the comet nucleus along the spacecraft trajectory. The transition between the pick-up and mass-loaded regions occurs at the cometary shock, which was traversed at a cometocentric distance of about 100,000 km along the spacecraft track. Examination of the ion distribution functions in this region, transformed to the bulk flow frame, indicates the occurrence of a flattened distribution in the vicinity of the local pick-up speed, and a steeply falling tail at speeds above, which may be approximated as an exponential in ion speed.

  5. Factor analysis of rock, soil and water geochemical data from Salem magnesite mines and surrounding area, Salem, southern India

    Science.gov (United States)

    Satyanarayanan, M.; Eswaramoorthi, S.; Subramanian, S.; Periakali, P.

    2017-09-01

    Geochemical analytical data of 15 representative rock samples, 34 soil samples and 55 groundwater samples collected from Salem magnesite mines and surrounding area in Salem, southern India, were subjected to R-mode factor analysis. A maximum of three factors account for 93.8 % variance in rock data, six factors for 84 % variance in soil data, five factors for 71.2 % in groundwater data during summer and six factors for 73.7 % during winter. Total dissolved solids are predominantly contributed by Mg, Na, Cl and SO4 ions in both seasons and are derived from the country rock and mining waste by dissolution of minerals like magnesite, gypsum, halite. The results also show that groundwater is enriched in considerable amount of minor and trace elements (Fe, Mn, Ni, Cr and Co). Nickel, chromium and cobalt in groundwater and soil are derived from leaching of huge mine dumps deposited by selective magnesite mining activity. The factor analysis on trivalent, hexavalent and total Cr in groundwater indicates that most of the Cr in summer is trivalent and in winter hexavalent. The gradational decrease in topographical elevation from northern mine area to the southern residential area, combined regional hydrogeological factors and distribution of ultramafic rocks in the northern part of the study area indicate that these toxic trace elements in water were derived from mine dumps.

  6. Factor analysis of rock, soil and water geochemical data from Salem magnesite mines and surrounding area, Salem, southern India

    Science.gov (United States)

    Satyanarayanan, M.; Eswaramoorthi, S.; Subramanian, S.; Periakali, P.

    2016-04-01

    Geochemical analytical data of 15 representative rock samples, 34 soil samples and 55 groundwater samples collected from Salem magnesite mines and surrounding area in Salem, southern India, were subjected to R-mode factor analysis. A maximum of three factors account for 93.8 % variance in rock data, six factors for 84 % variance in soil data, five factors for 71.2 % in groundwater data during summer and six factors for 73.7 % during winter. Total dissolved solids are predominantly contributed by Mg, Na, Cl and SO4 ions in both seasons and are derived from the country rock and mining waste by dissolution of minerals like magnesite, gypsum, halite. The results also show that groundwater is enriched in considerable amount of minor and trace elements (Fe, Mn, Ni, Cr and Co). Nickel, chromium and cobalt in groundwater and soil are derived from leaching of huge mine dumps deposited by selective magnesite mining activity. The factor analysis on trivalent, hexavalent and total Cr in groundwater indicates that most of the Cr in summer is trivalent and in winter hexavalent. The gradational decrease in topographical elevation from northern mine area to the southern residential area, combined regional hydrogeological factors and distribution of ultramafic rocks in the northern part of the study area indicate that these toxic trace elements in water were derived from mine dumps.

  7. Effects of Three Types of Oil Dispersants on Biodegradation of Dispersed Crude Oil in Water Surrounding Two Persian Gulf Provinces

    Directory of Open Access Journals (Sweden)

    Azadeh Zolfaghari-Baghbaderani

    2012-01-01

    Full Text Available Objective. To determine the most effective and biodegradable dispersant of spilled oil in water surrounding two Persian Gulf provinces. Methods. This study compared the effects of three dispersants, Pars 1, Pars 2, and Gamlen OD4000 on removal of oil in two Persian Gulf provinces' water. Overall, 16 stations were selected. Using the Well method, the growth rate of isolated bacteria and fungi was identified. To specify the growth rate of microorganisms and their usage of oil in the presence of the above-mentioned dispersants, as exclusive sources of carbon, the bacteria were grown in culture medium for 28 days at 120 rpm, 30∘C, and their optical density was measured by spectrophotometry. Then, we tested biological oxygen demand (BOD and chemical oxygen demand (COD in microorganisms. Results. The highest growth rate was documented for the growth of microorganisms on either Pars 1 or Pars 2 dispersants or their mixtures with oil. However, the culture having microorganisms grown on Pars 1 had higher BOD and COD than the other two dispersants (9200 and 16800 versus 500 and 960, P<0.05. Mixture of oil and Pars 2 as well as oil and Pars 1 dispersants showed the highest BODs and CODs, respectively. In the Bahregan province, microorganisms grown on Pars 2 had maximum amount of BOD and COD in comparison with Pars 1 and Gamlen dispersants (7100 and 15200 versus 6000 and 10560, P<0.05. Conclusion. Pars 1 and Pars 2 were the most effective dispersants with highest degradability comparing Gamlen. In each region, the most suitable compound for removing oil spill from offshores with least secondary contamination should be investigated.

  8. Assessment of the Quality of Drinking water of Thari Mirwah Town and Surrounding villages, District Khairpur, Sindh, Pakistan

    Directory of Open Access Journals (Sweden)

    Abdul Raheem Shar

    2014-12-01

    Full Text Available The ground water of Thari Mirwah town, Sindh, Pakistan and its surrounding villages was studied to check the chemical and physical suitability for drinking purpose. We measured several physico-chemical parameters; such as total dissolved salts (TDS, electrical conductivity (EC, chlorides, sulfate, phosphorus, nitrate-nitrogen, total hardness, alkalinity and total organic matter. The obtained results were in the range of: pH 6.9-8.1, temperature 25-30 0C, electrical conductivity 540-3140 µS/cm, total dissolved solids 362-2104 mg/L, chlorides 14.8-1657 mg/L, sulfate 69-308 mg/L, phosphate-phosphorus 0.003-0.56 mg/L, nitrate-nitrogen 0.00-9.9 mg/L, total hardness 58-760 mg/L, alkalinity 383-950 mg/L and total organic matter 0.022-0.89 mg/L. All these samples were analyzed using the standard methods of American Public Health Association (APHA by atomic absorption spectrometer (AAS. The concentration of analyzed metals was found in the range of: sodium (Na 2.57-1066.74 mg/L, calcium (Ca 8.35-329.33 mg/L, manganese (Mn 0.003-0.401 mg/L, nickel (Ni 0.006-0.154 mg/L, zinc (Zn 0.002-0.533 mg/L, copper (Cu 0.004-0.169 mg/L, cobalt (Co 0.00-0.040 mg/L, chromium (Cr 0.0054-0.0322 mg/L, iron (Fe 0.002-0.499 mg/L and cadmium (Cd 0.00-0.014 mg/L. Study reveals that above parameters are not within safe limits of WHO/EPA/EU guidelines and all ground water samples were not fit for drinking and irrigation purposes.

  9. Adsorption of Small Molecules at Water--Hexane and Water--Membrane Interfaces

    Science.gov (United States)

    Wilson, Michael A.

    1996-03-01

    The interaction of solutes with aqueous interfaces plays a significant role in a variety of physical processes, including general anesthesia and atmospheric chemistry. We present molecular dynamics results for the transfer of several small solutes across water liquid--vapor, water--hexane and water--GMO bilayer membrane interfaces. (A. Pohorille and M. A. Wilson, J. Chem. Phys. (in press, 1995).)^, (A. Pohorille, P. CIeplak, and M. A. Wilson, Chem. Phys. (in press, 1995).) The free energies of transferring small polar molecules across the interface exhibit fairly deep minima while those of nonpolar molecules do not. This is due to a balance between nonelectrostatic contributions --- primarily the work required to create a cavity large enough to accommodate the solute --- and the solute--solvent electrostatic interactions.^1 The surface excess of solute is calculated and compared with experimental results from the Gibbs adsorption isotherm. The interfacial solubilities correlate with measured anesthetic potencies of these compounds, implying that the binding sites for anesthetics are located near the water--membrane interface.

  10. Competitive Adsorption of Naphthenic Acids and Polyaromatic Molecules at a Toluene-Water Interface.

    Science.gov (United States)

    Teklebrhan, Robel B; Jian, Cuiying; Choi, Phillip; Xu, Zhenghe; Sjöblom, Johan

    2016-12-22

    The early-stage competitive co-adsorption of interfacially active naphthenic acids (NAs) and polyaromatic (PA) molecules to a toluene-water interface from the bulk toluene phase was studied using molecular dynamics (MD) simulation. The NA molecules studied had the same polar functional group but different cycloaliphatic nonpolar tails, and a perylene bisimide (PBI)-based molecule was used as a representative PA compound. The results from our simulations suggest that the size and structural features of NA molecules greatly influence the interfacial activity of PA molecules and partitioning of NA molecules at the toluene-water interface. At low concentrations of PA (∼2.3 wt %) and NA (∼0.4 wt %) molecules, NA molecules containing large cycloaliphatic rings (e.g., four rings) or with a very long aliphatic tail (e.g., carbon chain length of 14) were observed to impede the migration of PA molecules to the interface, whereas small NA molecules containing two cycloaliphatic rings had little effect on the adsorption of PA molecules at the toluene-water interface. At high NA concentrations, the adsorption of PA molecules (∼5.75-17.25 wt %) was greatly hindered by the presence of small NA molecules (∼1.6-4.8 wt %) due to the solvation of PA nanoaggregates in the bulk. Adsorption mechanisms of PA and NA molecules at toluene-water interfaces were clarified through a detailed analysis on the interactions among different species in the system. The results obtained from this work provide insights into designing appropriate chemical demulsifiers or co-demulsifiers for breaking water-in-oil emulsions of great industrial applications.

  11. Subdivision of phase space for anisotropically interacting water molecules

    Science.gov (United States)

    Epifanov, S. Yu.; Vigasin, A. A.

    An efficient numerical algorithm is employed which enables one to perform multidimensional integrations of complicated integrands. Temperature dependence of the second virial coefficient for water is reproduced using the Matsuoka Clementi Yoshimine intermolecular water water potential. Metastable states are shown to occupy significant domain in the water dimer phase space.

  12. Experimental Study of Water Cluster Molecules with Relevance to Mesospheric Clouds

    Science.gov (United States)

    Robertson, Scott; Sternovsky, Zoltan; Horanyi, Mihaly

    2000-10-01

    We have begun an experimental investigation of the properties of the water cluster molecules responsible for clouds occurring in the polar mesopause. These clusters disturb the charge balance in the ionosphere by attaching electrons which then creates localized reductions in the electron density. A supersonic nozzle sprays a mixture of water vapor and argon into vacuum and the expansion leads to condensation of clusters with 4 to 11 water molecules. Initial measurements are of the collision cross section of these molecules with neutral gas. The cross sections have a minimum at six waters consistent with the tighter molecular arrangement predicted for this cluster number. Additional measurements are underway for charging processes.

  13. AN ASSESSMENT OF THE ECOLOGICAL CONDITION OF COASTAL WATERS SURROUNDING THE GULF OF MEXICO IAPSO INTERNATIONAL ASSOCIATION FOR BIOLOGICAL OCEANOGRAPHY MEETING, LA PLATA, ARGENTINA, OCTOBER 2001

    Science.gov (United States)

    Assessment of the Ecological Condition of Coastal Waters Surrounding the Gulf of Mexico (Abstract). To be presented at the Joint IAPSO/IABO Assembly: 2001 An Ocean Odyssey, 21-26 October 2001, Mar del Plata, Argentina. 1 p. (ERL,GB R844).The purpose of the Environmental ...

  14. Perturbing the water cavity surrounding the manganese cluster by mutating the residue D1-valine 185 has a strong effect on the water oxidation mechanism of photosystem II.

    Science.gov (United States)

    Dilbeck, Preston L; Bao, Han; Neveu, Curtis L; Burnap, Robert L

    2013-10-01

    The active site of water oxidation in Photosystem II (PSII) is a Mn4CaO5 cluster that is located in a cavity between the D1 and CP43 protein subunits by which it is coordinated. The remainder of this cavity is filled with water molecules, which serve as a source of substrate and participate in poorly understood hydrogen bond networks that may modulate the function of the Mn4CaO5 cluster. These water molecules interact with the first and second sphere amino acid ligands to the Mn4CaO5 cluster and some water interacts directly with the Mn4CaO5 cluster. Here, the results of mutations to the amino acids that line the walls of several predicted cavities in the immediate vicinity of the Mn4CaO5 cluster were examined in Synechocystis sp. PCC 6803. Of these, mutations of Val185 in the D1 subunit resulted in the most interesting functional alterations. The hydrophobic D1-Val185 occupies a location contacting water molecules that are positioned between the redox active tyrosine (YZ) and the putative proton gate residue, D1-Asp61, and at a position opposite the oxo bridge atom, O5, of the cluster. Mutations of the residue D1-Val185 were produced, with the intention that the substitute residue would extend into the water cavity that includes H2O molecules that interact with the Mn4CaO5 cluster, amino acid ligands of the Mn4CaO5 cluster, YZ and the chloride co-factor of PSII. Three of these mutants, D1-Val185Asn, D1-Val185Thr, and D1-Val185Phe, were able to accumulate significant levels of charge separating PSII and were characterized using polarographic and fluorescent techniques. Of the three substitutions, the phenylalanine substitution was the most severe with a complete inability to evolve oxygen, despite being able to accumulate PSII and to undergo stable charge separation. The threonine substitution had no apparent effect on oxygen evolution other than a 40% reduction in the steady state rate of O2 production compared to the case of wild-type Synechocystis , due to a

  15. 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.

  16. First Principles Study on the Interaction Mechanisms of Water Molecules on TiO₂ Nanotubes.

    Science.gov (United States)

    Dai, Jianhong; Song, Yan

    2016-12-16

    The adsorption properties of water molecules on TiO₂ nanotubes (TiO₂NT) and the interaction mechanisms between water molecules are studied by first principles calculations. The adsorption preferences of water molecules in molecular or dissociated states on clean and H-terminated TiO₂NT are evaluated. Adsorption of OH clusters on (0, 6) and (9, 0) TiO₂ nanotubes are first studied. The smallest adsorption energies are -1.163 eV and -1.383 eV, respectively, by examining five different adsorption sites on each type of tube. Eight and six adsorption sites were considered for OH adsorbtion on the H terminated (0, 6) and (9, 0) nanotubes. Water molecules are reformed with the smallest adsorption energy of -4.796 eV on the former and of -5.013 eV on the latter nanotube, respectively. For the adsorption of a single water molecule on TiO₂NT, the molecular state shows the strongest adsorption preference with an adsorption energy of -0.660 eV. The adsorption of multiple (two and three) water molecules on TiO₂NT is also studied. The calculated results show that the interactions between water molecules greatly affect their adsorption properties. Competition occurs between the molecular and dissociated states. The electronic structures are calculated to clarify the interaction mechanisms between water molecules and TiO₂NT. The bonding interactions between H from water and oxygen from TiO₂NT may be the reason for the dissociation of water on TiO₂NT.

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2015-07-28

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

  18. Femtosecond spectroscopic study of the solvation of amphiphilic molecules by water

    NARCIS (Netherlands)

    Y.L.A. Rezus; H.J. Bakker

    2008-01-01

    We use polarization-resolved mid-infrared pump-probe spectroscopy to study the aqueous solvation of proline and N-methylacetamide. These molecules serve as models to study the solvation of proteins. We monitor the orientational dynamics of partly deuterated water molecules (HDO) that are present at

  19. CID: Chemistry in disks VI.sulfur-bearing molecules in the protoplanetary disks surrounding LkCa15, MWC480, DM Tau, and GO Tau

    CERN Document Server

    Dutrey, Anne; Boehler, Yann; Guilloteau, Stéphane; Hersant, Franck; Semenov, Dmitry; Chapillon, Edwige; Henning, Thomas; Piétu, Vincent; Launhardt, Ralf; Gueth, Frederic; Schreyer, Katharina

    2011-01-01

    We study the content in S-bearing molecules of protoplanetary disks around low-mass stars. We used the new IRAM 30-m receiver EMIR to perform simultaneous observations of the $1_{10}-1_{01}$ line of H$_2$S at 168.8 GHz and $2_{23}-1_{12}$ line of SO at 99.3 GHz. We compared the observational results with predictions coming from the astrochemical code NAUTILUS, which has been adapted to protoplanetary disks. The data were analyzed together with existing CS J=3-2 observations. We fail to detect the SO and H$_2$S lines, although CS is detected in LkCa15, DM\\,Tau, and GO\\,Tau but not in MWC\\,480. However, our new upper limits are significantly better than previous ones and allow us to put some interesting constraints on the sulfur chemistry. Our best modeling of disks is obtained for a C/O ratio of 1.2, starting from initial cloud conditions of H density of $2\\times 10^5$ cm$^{-3}$ and age of $10^6$ yr. The results agree with the CS data and are compatible with the SO upper limits, but fail to reproduce the H$_2$...

  20. Affinity transformation from hydrophilicity to hydrophobicity of water molecules on the basis of adsorption of water in graphitic nanopores.

    Science.gov (United States)

    Ohba, Tomonori; Kanoh, Hirofumi; Kaneko, Katsumi

    2004-02-11

    The interaction of water with hydrophobic surfaces is quite important in a variety of chemical and biochemical phenomena. The coexistence of water and oil can be realized by introduction of surfactants. In the case of water vapor adsorption on graphitic nanopores, plenty of water can be adsorbed in graphitic nanopores without surfactants, although the graphitic surface is not hydrophilic. Why are water molecules adsorbed in hydrophobic nanopores remarkably? This work can give an explicit insight to water adsorption in hydrophobic graphite nanopores using experimental and theoretical approaches. Water molecules are associated with each other to form the cluster of 1 nm in size, leading to a significant stabilization of the cluster in the graphitic nanopores. This mechanism can be widely applied to interfacial phenomena relating to coexistence of water and nanostructural materials of hydrophobicity.

  1. Development of Automated Whistle and Click Classifiers for Odontocete Species in the Western Atlantic Ocean and the Waters Surrounding the Hawaiian Islands

    Science.gov (United States)

    2015-09-30

    task, feature vectors will be created using visually validated, single species acoustic recordings collected in the northwest Atlantic Ocean, the...for Odontocete Species in the Western Atlantic Ocean and the Waters Surrounding the Hawaiian Islands Julie N. Oswald & Tina M. Yack Bio- Waves ...information about acoustic encounters. 2. Examine geographic variation in the characteristics of whistles and clicks produced by species that are found in

  2. Heterogeneity of the state and functionality of water molecules sorbed in an amorphous sugar matrix.

    Science.gov (United States)

    Imamura, Koreyoshi; Kagotani, Ryo; Nomura, Mayo; Kinugawa, Kohshi; Nakanishi, Kazuhiro

    2012-04-01

    An amorphous matrix, comprised of sugar molecules, is frequently used in the pharmaceutical industry. An amorphous sugar matrix exhibits high hygroscopicity, and it has been established that the sorbed water lowers the glass transition temperature T(g) of the amorphous sugar matrix. It is naturally expected that the random allocation and configuration of sugar molecules would result in heterogeneity of states for sorbed water. However, most analyses of the behavior of water, when sorbed to an amorphous sugar matrix, have implicitly assumed that all of the sorbed water molecules are in a single state. In this study, the states of water molecules sorbed in an amorphous sugar matrix were analyzed by Fourier-transform IR spectroscopy and a Fourier self-deconvolution technique. When sorbed water molecules were classified into five states, according to the extent to which they are restricted, three of the states resulted in a lowering of T(g) of an amorphous sugar matrix, while the other two were independent of the plasticization of the matrix. This finding provides an explanation for the paradoxical fact that compression at several hundreds of MPa significantly decreases the equilibrium water content at a given RH, while the T(g) remains unchanged.

  3. Frictional energy barrier and blocking temperature in water molecules and carbon nanotubes system

    Science.gov (United States)

    Zhang, Jianwei; Li, Jiaxi; Li, Wenfeng

    2015-03-01

    Water transport through hydrophobic channels of single-walled carbon nanotubes has attracted a lot interests, especially, various potential applications of SWCNTs have been proposed for designing novel nanofluidic devices. By adopting Molecular dynamics method, we investigated mechanics and statistics properties of water molecules escaping from a confined single-walled carbon nanotube. From our numerical MD simulations and statistical model, we determined the friction energy barrier of water molecules in (10.10) SWCNT is 9.88 kcal/mol, and which is the minimal energy for flowing a water molecules in CNT. By only using friction energy barrier and relaxation time parameter, our model can fit all different situations MD simulation results. In order to describing the frictional lock behavior of water molecules, we introduced a new blocking temperature, below this temperature (391K for our system), water is locked in CNT due to friction energy barrier. We found that the blocking temperature is closely related to system response time, and it also shows a linear behavior to frictional energy barrier. Furthermore, we found several other interesting statistics results when a water molecules leaving SWCNTs. This work was supported by NSFC No. 11274240 and NO. 51471119.

  4. Influence of Molecular Oxygen on Ortho-Para Conversion of Water Molecules

    Science.gov (United States)

    Valiev, R. R.; Minaev, B. F.

    2017-07-01

    The mechanism of influence of molecular oxygen on the probability of ortho-para conversion of water molecules and its relation to water magnetization are considered within the framework of the concept of paramagnetic spin catalysis. Matrix elements of the hyperfine ortho-para interaction via the Fermi contact mechanism are calculated, as well as the Maliken spin densities on water protons in H2O and O2 collisional complexes. The mechanism of penetration of the electron spin density into the water molecule due to partial spin transfer from paramagnetic oxygen is considered. The probability of ortho-para conversion of the water molecules is estimated by the quantum chemistry methods. The results obtained show that effective ortho-para conversion of the water molecules is possible during the existence of water-oxygen dimers. An external magnetic field affects the ortho-para conversion rate given that the wave functions of nuclear spin sublevels of the water protons are mixed in the complex with oxygen.

  5. Salinity minima, water masses and surface circulation in the Eastern Tropical Pacific off Mexico and surrounding areas

    Science.gov (United States)

    Portela, Esther; Beier, Emilio; Godínez, Victor; Castro, Rubén; Desmond Barton, Eric

    2016-04-01

    The seasonal variations of the water masses and their interactions are analyzed in the Tropical Pacific off Mexico (TPOM) and four contiguous areas of on the basis of new extensive hydrographic database. The regional water masses intervals are redefined in terms of Absolute Salinity (SA) in g kg-1 and Conservative Temperature (Θ) according to TEOS - 10. The California Current System Water (CCSW) mass is introduced as an improved description of the former California Current Water (CCW) together with the Subarctic Water (SAW) to describe better the characteristics of the components of the California Current System. Hydrographic data, Precipitation-Evaporation balance and geostrophic currents were used to investigate the origin and seasonality of two salinity minima in the area. The shallow salinity minimum of around 33.5 g kg-1 originated in the California Current System and became saltier but less dense water as it traveled to the southeast. It can be identified as a mixture of CCSW and tropical waters. The surface salinity minimum of 32 - 33 g kg-1 was seen as a sharp surface feature in the TPOM from August to November. It was produced by the arrival of tropical waters from the south in combination with the net precipitation in the area during these months. This result provides new evidence of the presence of the poleward-flowing Mexican Coastal Current and, for the first time, of its seasonal pattern of variation.

  6. Incipient ferroelectricity of water molecules confined to nano-channels of beryl

    Science.gov (United States)

    Gorshunov, B. P.; Torgashev, V. I.; Zhukova, E. S.; Thomas, V. G.; Belyanchikov, M. A.; Kadlec, C.; Kadlec, F.; Savinov, M.; Ostapchuk, T.; Petzelt, J.; Prokleška, J.; Tomas, P. V.; Pestrjakov, E. V.; Fursenko, D. A.; Shakurov, G. S.; Prokhorov, A. S.; Gorelik, V. S.; Kadyrov, L. S.; Uskov, V. V.; Kremer, R. K.; Dressel, M.

    2016-09-01

    Water is characterized by large molecular electric dipole moments and strong interactions between molecules; however, hydrogen bonds screen the dipole-dipole coupling and suppress the ferroelectric order. The situation changes drastically when water is confined: in this case ordering of the molecular dipoles has been predicted, but never unambiguously detected experimentally. In the present study we place separate H2O molecules in the structural channels of a beryl single crystal so that they are located far enough to prevent hydrogen bonding, but close enough to keep the dipole-dipole interaction, resulting in incipient ferroelectricity in the water molecular subsystem. We observe a ferroelectric soft mode that causes Curie-Weiss behaviour of the static permittivity, which saturates below 10 K due to quantum fluctuations. The ferroelectricity of water molecules may play a key role in the functioning of biological systems and find applications in fuel and memory cells, light emitters and other nanoscale electronic devices.

  7. Incipient ferroelectricity of water molecules confined to nano-channels of beryl.

    Science.gov (United States)

    Gorshunov, B P; Torgashev, V I; Zhukova, E S; Thomas, V G; Belyanchikov, M A; Kadlec, C; Kadlec, F; Savinov, M; Ostapchuk, T; Petzelt, J; Prokleška, J; Tomas, P V; Pestrjakov, E V; Fursenko, D A; Shakurov, G S; Prokhorov, A S; Gorelik, V S; Kadyrov, L S; Uskov, V V; Kremer, R K; Dressel, M

    2016-09-30

    Water is characterized by large molecular electric dipole moments and strong interactions between molecules; however, hydrogen bonds screen the dipole-dipole coupling and suppress the ferroelectric order. The situation changes drastically when water is confined: in this case ordering of the molecular dipoles has been predicted, but never unambiguously detected experimentally. In the present study we place separate H2O molecules in the structural channels of a beryl single crystal so that they are located far enough to prevent hydrogen bonding, but close enough to keep the dipole-dipole interaction, resulting in incipient ferroelectricity in the water molecular subsystem. We observe a ferroelectric soft mode that causes Curie-Weiss behaviour of the static permittivity, which saturates below 10 K due to quantum fluctuations. The ferroelectricity of water molecules may play a key role in the functioning of biological systems and find applications in fuel and memory cells, light emitters and other nanoscale electronic devices.

  8. Vibrational states of a water molecule in a nano-cavity of beryl crystal lattice

    Energy Technology Data Exchange (ETDEWEB)

    Zhukova, Elena S., E-mail: zhukovaelenka@gmail.com; Gorshunov, Boris P. [Moscow Institute of Physics and Technology, 9 Institutskiy per., 141700 Dolgoprudny, Moscow Region (Russian Federation); 1. Physikalisches Institut, Universität Stuttgart, Pfaffenwaldring 57, 70550 Stuttgart (Germany); A.M. Prokhorov General Physics Institute, Russian Academy of Sciences, Vavilova Street 38, 119991 Moscow (Russian Federation); Torgashev, Victor I. [Faculty of Physics, Southern Federal University, 5 Zorge St., 344090 Rostov-on-Don (Russian Federation); Lebedev, Vladimir V. [Moscow Institute of Physics and Technology, 9 Institutskiy per., 141700 Dolgoprudny, Moscow Region (Russian Federation); Landau Institute for Theoretical Physics, Russian Academy of Sciences, Akademika Semenova av., 1-A, 142432 Chernogolovka, Moscow Region (Russian Federation); Shakurov, Gil' man S. [Kazan Physical-Technical Institute, Russian Academy of Sciences, 10/7 Sibirsky Trakt, 420029 Kazan (Russian Federation); Kremer, Reinhard K. [Max-Planck-Institut für Festkörperforschung, Heisenbergstrasse 1, 70569 Stuttgart (Germany); Pestrjakov, Efim V. [Institute of Laser Physics, Russian Academy of Sciences, 13/3 Ac. Lavrentyev' s Prosp., 630090 Novosibirsk (Russian Federation); Thomas, Victor G.; Fursenko, Dimitry A. [Institute of Geology and Mineralogy, Russian Academy of Sciences, 3 Ac. Koptyug' s Prosp., 630090 Novosibirsk (Russian Federation); Prokhorov, Anatoly S. [Moscow Institute of Physics and Technology, 9 Institutskiy per., 141700 Dolgoprudny, Moscow Region (Russian Federation); A.M. Prokhorov General Physics Institute, Russian Academy of Sciences, Vavilova Street 38, 119991 Moscow (Russian Federation); Dressel, Martin [1. Physikalisches Institut, Universität Stuttgart, Pfaffenwaldring 57, 70550 Stuttgart (Germany)

    2014-06-14

    Low-energy excitations of a single water molecule are studied when confined within a nano-size cavity formed by the ionic crystal lattice. Optical spectra are measured of manganese doped beryl single crystal Mn:Be{sub 3}Al{sub 2}Si{sub 6}O{sub 18}, that contains water molecules individually isolated in 0.51 nm diameter voids within the crystal lattice. Two types of orientation are distinguished: water-I molecules have their dipole moments aligned perpendicular to the c axis and dipole moments of water-II molecules are parallel to the c-axis. The optical conductivity σ(ν) and permittivity ε{sup ′}(ν) spectra are recorded in terahertz and infrared ranges, at frequencies from several wavenumbers up to ν = 7000 cm{sup −1}, at temperatures 5–300 K and for two polarizations, when the electric vector E of the radiation is parallel and perpendicular to the c-axis. Comparative experiments on as-grown and on dehydrated samples allow to identify the spectra of σ(ν) and ε{sup ′}(ν) caused exclusively by water molecules. In the infrared range, well-known internal modes ν{sub 1}, ν{sub 2}, and ν{sub 3} of the H{sub 2}O molecule are observed for both polarizations, indicating the presence of water-I and water-II molecules in the crystal. Spectra recorded below 1000 cm{sup −1} reveal a rich set of highly anisotropic features in the low-energy response of H{sub 2}O molecule in a crystalline nano-cavity. While for E∥c only two absorption peaks are detected, at ∼90 cm{sup −1} and ∼160 cm{sup −1}, several absorption bands are discovered for E⊥c, each consisting of narrower resonances. The bands are assigned to librational (400–500 cm{sup −1}) and translational (150–200 cm{sup −1}) vibrations of water-I molecule that is weakly coupled to the nano-cavity “walls.” A model is presented that explains the “fine structure” of the bands by a splitting of the energy levels due to quantum tunneling between the minima in a six-well potential

  9. Vibrational states of a water molecule in a nano-cavity of beryl crystal lattice.

    Science.gov (United States)

    Zhukova, Elena S; Torgashev, Victor I; Gorshunov, Boris P; Lebedev, Vladimir V; Shakurov, Gil'man S; Kremer, Reinhard K; Pestrjakov, Efim V; Thomas, Victor G; Fursenko, Dimitry A; Prokhorov, Anatoly S; Dressel, Martin

    2014-06-14

    Low-energy excitations of a single water molecule are studied when confined within a nano-size cavity formed by the ionic crystal lattice. Optical spectra are measured of manganese doped beryl single crystal Mn:Be3Al2Si6O18, that contains water molecules individually isolated in 0.51 nm diameter voids within the crystal lattice. Two types of orientation are distinguished: water-I molecules have their dipole moments aligned perpendicular to the c axis and dipole moments of water-II molecules are parallel to the c-axis. The optical conductivity σ(ν) and permittivity ɛ'(ν) spectra are recorded in terahertz and infrared ranges, at frequencies from several wavenumbers up to ν = 7000 cm(-1), at temperatures 5-300 K and for two polarizations, when the electric vector E of the radiation is parallel and perpendicular to the c-axis. Comparative experiments on as-grown and on dehydrated samples allow to identify the spectra of σ(ν) and ɛ'(ν) caused exclusively by water molecules. In the infrared range, well-known internal modes ν1, ν2, and ν3 of the H2O molecule are observed for both polarizations, indicating the presence of water-I and water-II molecules in the crystal. Spectra recorded below 1000 cm(-1) reveal a rich set of highly anisotropic features in the low-energy response of H2O molecule in a crystalline nano-cavity. While for E∥c only two absorption peaks are detected, at ~90 cm(-1) and ~160 cm(-1), several absorption bands are discovered for E⊥c, each consisting of narrower resonances. The bands are assigned to librational (400-500 cm(-1)) and translational (150-200 cm(-1)) vibrations of water-I molecule that is weakly coupled to the nano-cavity "walls." A model is presented that explains the "fine structure" of the bands by a splitting of the energy levels due to quantum tunneling between the minima in a six-well potential relief felt by a molecule within the cavity.

  10. Quasielastic neutron scattering investigation of motion of water molecules in n-propyl alcohol-water mixture

    OpenAIRE

    Nakada, Masaru; Maruyama, Kenji; Yamamuro, Osamu; MISAWA, Masakatsu

    2009-01-01

    The dynamics of water molecules in the n-propyl alcohol-water mixtures is investigated by using quasielastic neutron scattering measurements. The dynamic structure factor S(Q,E) obtained from incoherent scattering of hydrogen atoms of water is fitted with jump diffusion and relaxing cage models. The diffusion constant obtained from the relaxing cage model, which gives better fitting with S(Q,E), shows better agreement to the experimental value than that of jump diffusion model. The dependence...

  11. Giant pumping of single-file water molecules in a carbon nanotube.

    Science.gov (United States)

    Wang, Y; Zhao, Y J; Huang, J P

    2011-11-17

    Achieving a fast, unidirectional flow of single-file water molecules (UFSWM) across nanochannels is important for membrane-based water purification or seawater desalination. For this purpose, electro-osmosis methods are recognized as a very promising approach and have been extensively discussed in the literature. Utilizing molecular dynamics simulations, here we propose a design for pumping water molecules in a single-walled carbon nanotube in the presence of a linearly gradient electric (GE) field. Such a GE field is inspired by GE fields generated from charged ions located adjacent to biological membrane water nanochannels that can conduct water in and out of cells and can be experimentally achieved by using the charged tip of an atomic force microscope. As a result, the maximum speed of the UFSWM can be 1 or 2 orders of magnitude larger than that in a uniform electric (UE) field. Also, inverse transportation of water molecules does not exist in case of the GE field but can appear for the UE field. Thus, the GE field yields a much more efficient UFSWM than the UE field. The giant pumping ability as revealed is attributed to the nonzero net electrostatic force acting on each water molecule confined in the nanotube. These observations have significance for the design of nanoscale devices for readily achieving controllable UFSWM at high speed.

  12. Water molecules inside protein structure affect binding of monosaccharides with HIV-1 antibody 2G12.

    Science.gov (United States)

    Ueno-Noto, Kaori; Takano, Keiko

    2016-10-05

    Water molecules inside biomolecules constitute integral parts of their structure and participate in the functions of the proteins. Some of the X-ray crystallographic data are insufficient for analyzing a series of ligand-protein complexes in the same condition. We theoretically investigated antibody binding abilities of saccharide ligands and the effects of the inner water molecules of ligand-antibody complexes. Classical molecular dynamics and quantum chemical simulations using a model with possible water molecules inside the protein were performed with saccharide ligands and Human Immunodeficiency Virus 1 neutralizing antibody 2G12 complexes to estimate how inner water molecules of the protein affect the dynamics of the complexes as well as the ligand-antibody interaction. Our results indicate the fact that d-fructose's strong affinity to the antibody was partly due to the good retentiveness of solvent water molecules of the ligand and its stability of the ligand's conformation and relative position in the active site. © 2016 Wiley Periodicals, Inc.

  13. The abundance and thermal history of water ice in the disk surrounding HD 142527 from the DIGIT Herschel Key Program

    Science.gov (United States)

    Min, M.; Bouwman, J.; Dominik, C.; Waters, L. B. F. M.; Pontoppidan, K. M.; Hony, S.; Mulders, G. D.; Henning, Th.; van Dishoeck, E. F.; Woitke, P.; Evans, Neal J., II; Digit Team

    2016-08-01

    Context. The presence or absence of ice in protoplanetary disks is of great importance to the formation of planets. By enhancing solid surface density and increasing sticking efficiency, ice catalyzes the rapid formation of planetesimals and decreases the timescale of giant planet core accretion. Aims: In this paper, we analyze the composition of the outer disk around the Herbig star HD 142527. We focus on the composition of water ice, but also analyze the abundances of previously proposed minerals. Methods: We present new Herschel far-infrared spectra and a re-reduction of archival data from the Infrared Space Observatory (ISO). We modeled the disk using full 3D radiative transfer to obtain the disk structure. Also, we used an optically thin analysis of the outer disk spectrum to obtain firm constraints on the composition of the dust component. Results: The water ice in the disk around HD 142527 contains a large reservoir of crystalline water ice. We determine the local abundance of water ice in the outer disk (i.e., beyond 130 AU). The re-reduced ISO spectrum differs significantly from that previously published, but matches the new Herschel spectrum at their common wavelength range. In particular, we do not detect any significant contribution from carbonates or hydrous silicates, in contrast to earlier claims. Conclusions: The amount of water ice detected in the outer disk requires ~80% of oxygen atoms. This is comparable to the water ice abundance in the outer solar system, comets, and dense interstellar clouds. The water ice is highly crystalline while the temperatures where we detect it are too low to crystallize the water on relevant timescales. We discuss the implications of this finding.

  14. Molecules, water, and radiant energy: new clues for the origin of life.

    Science.gov (United States)

    Pollack, Gerald H; Figueroa, Xavier; Zhao, Qing

    2009-03-27

    We here examine the putative first step in the origin of life: the coalescence of dispersed molecules into a more condensed, organized state. Fresh evidence implies that the driving energy for this coalescence may come in a manner more direct than previously thought. The sun's radiant energy separates charge in water, and this free charge demonstrably induces condensation. This condensation mechanism puts water as a central protagonist in life rather than as an incidental participant, and thereby helps explain why life requires water.

  15. Determination of free cyanide and total cyanide concentrations in surface and underground waters in Bogoso and its surrounding areas in Ghana

    Directory of Open Access Journals (Sweden)

    S. Obiri

    2007-08-01

    Full Text Available Concentrations of free cyanide and total cyanide in water samples in Bogoso and its surrounding areas in Ghana have been measured in this study. Concentrations of free cyanide and total cyanide were found to be above the maximum permissible discharge limit of effluent from mining companies into natural waters set by Environmental Protection Agency, Ghana (GEPA. A comparison of the results obtained in this study with permissible levels set by US Environmental Protection Agency and the World Health Organization reveals that surface waters in the study areas are highly polluted with cyanide and it's not safe for human consumptions. This means that, the resident in and around Bogoso are at risk.

  16. Interaction of water molecules with hexagonal 2D systems. A DFT study

    Science.gov (United States)

    Rojas, Ángela; Rey, Rafael

    Over the years water sources have been contaminated with many chemical agents, becoming issues that affect health of the world population. The advances of the nanoscience and nanotechnology in the development new materials constitute an alternative for design molecular filters with great efficiencies and low cost for water treatment and purification. In the nanoscale, the process of filtration or separation of inorganic and organic pollutants from water requires to study interactions of these atoms or molecules with different nano-materials. Specifically, it is necessary to understand the role of these interactions in physical and chemical properties of the nano-materials. In this work, the main interest is to do a theoretical study of interaction between water molecules and 2D graphene-like systems, such as silicene (h-Si) or germanene (h-Ge). Using Density Functional Theory we calculate total energy curves as function of separation between of water molecules and 2D systems. Different spatial configurations of water molecules relative to 2D systems are considered. Structural relaxation effects and changes of electronic charge density also are reported. Universidad Nacional de Colombia.

  17. Derivative fluorimetry analysis of new cluster structures formed by ethanol and Water molecules

    Institute of Scientific and Technical Information of China (English)

    Bin Wu; Ying Liu; Caiqin Han; Xiaosen Luo; Jian Lu; Xiaowu Ni

    2009-01-01

    The ultraviolet (UV) light excited fluorescence spectra of ethanol-water mixture with different concentra-tions are investigated by derivative fluorimetry. It is found that there are 8 types of luminescent cluster molecules, formed by ethanol and water molecules in different ways, existing in the solution. The peak wavelengths of all these clusters' fluorescence spectra are measured and their contents are obtained by measuring the peak values in the second derivative fluorescence spectra. The spectra corresponding to the 8 types of clusters are obtained by Gaussian decomposition. It is found that two kinds of cluster molecules whose peak wavelengths are 330 and 345 nm have an optimal excitation wavelength located at (236±3) nm. This research contributes to the study of ethanol-water cluster structures and their physical and chemical characteristics.

  18. Structure and dynamics of water and lipid molecules in charged anionic DMPG lipid bilayer membranes

    DEFF Research Database (Denmark)

    Rønnest, A. K.; Peters, Günther H.J.; Hansen, Flemming Yssing;

    2016-01-01

    the sensitivity to confirm the diffusion of a small component of water bound to the lipids as found in the simulations. In addition, the orientation of the dipole moment of the water molecules has been determined as a function of their depth in the membrane. Previous indirect estimates of the electrostatic...... compared to experimental results and used to determine an average diffusion constant for all water molecules in the system. On extrapolating the diffusion constants inferred experimentally to a temperature of 310 K, reasonable agreement with the simulations is obtained. However, the experiments do not have...... potential within phospholipid membranes imply an enormous electric field of 108-109 V m-1, which is likely to have great significance in controlling the conformation of translocating membrane proteins and in the transfer of ions and molecules across the membrane. We have calculated the membrane potential...

  19. The `seafood gap' in the food-water nexus literature-issues surrounding freshwater use in seafood production chains

    NARCIS (Netherlands)

    Gephart, Jessica A.; Troell, Max; Henriksson, Patrik J.G.; Beveridge, Malcolm C.M.; Verdegem, Marc; Metian, Marc; Mateos, Lara D.; Deutsch, Lisa

    2017-01-01

    Freshwater use for food production is projected to increase substantially in the coming decades with population growth, changing demographics, and shifting diets. Ensuring joint food-water security has prompted efforts to quantify freshwater use for different food products and production methods.

  20. The abundance and thermal history of water ice in the disk surrounding HD142527 from the DIGIT Herschel Key Program

    CERN Document Server

    Min, M; Dominik, C; Waters, L B F M; Pontoppidan, K M; Hony, S; Mulders, G D; Henning, Th; van Dishoeck, E F; Woitke, P; Evans, Neal J

    2016-01-01

    The presence or absence of ice in protoplanetary disks is of great importance for the formation of planets. By enhancing the solid surface density and increasing the sticking efficiency, ice catalyzes the rapid formation of planetesimals and decreases the time scale for giant planet core accretion. Aims: In this paper we analyse the composition of the outer disk around the Herbig star HD~142527. We focus on the composition of the water ice, but also analyse the abundances of previously proposed minerals. Methods: We present new Herschel far infrared spectra and a re-reduction of archival data from the Infrared Space Observatory (ISO). We model the disk using full 3D radiative transfer to obtain the disk structure. Also, we use an optically thin analysis of the outer disk spectrum to obtain firm constraints on the composition of the dust component. Results: The water ice in the disk around HD~142527 contains a large reservoir of crystalline water ice. We determine the local abundance of water ice in the outer ...

  1. Possibilities to restore natural water regime in the Žuvintas Lake and surrounding wetlands – modelling analysis approach

    NARCIS (Netherlands)

    Povilaitis, A.; Querner, E.P.

    2008-01-01

    The Zuvintas Lake. located in southern Lithuania in the basin of the Dovine River is one of the biggest takes and the oldest natural reserves of the country. However, the changes in the hydrology or the Dovine River basin, caused by large-scale melioration and water management works carried out in t

  2. Experimental and numerical investigations of three-dimensional turbulent flow of water surrounding a CANDU simulation fuel bundle structure inside a channel

    Energy Technology Data Exchange (ETDEWEB)

    Abbasian, F.; Yu, S.D. [Department of Mechanical and Industrial Engineering, Ryerson University, 350 Victoria Street, Toronto, Ontario, M5B 2K3 (Canada); Cao, J. [Department of Mechanical and Industrial Engineering, Ryerson University, 350 Victoria Street, Toronto, Ontario, M5B 2K3 (Canada)], E-mail: jcao@ryerson.ca

    2009-11-15

    Computational fluid dynamics (CFD) is used to simulate highly turbulent coolant flows surrounding a simulation CANDU fuel bundle structure inside a flow channel. Three CFD methods are used: large eddy simulation (LES), detached eddy simulation (DES), and Reynolds stress model (RSM). The outcome of the simulations is compared with the experimental pressure data measured using an in-water microphone and a miniature pressure transducer placed at various locations in the vicinity of the bundle structure. Among all the three methods employed in developing computational models, LES provides the most accurate results for turbulent pressures.

  3. Depletion of water molecules during ethanol wet-bonding with etch and rinse dental adhesives

    Energy Technology Data Exchange (ETDEWEB)

    Gregoire, Genevieve, E-mail: gregoire@cict.fr [Department of Biomaterials, Faculty of Odontology, University Toulouse III, 31062, Toulouse (France); Sharrock, Patrick [Medical and Spatial Imaging Laboratory, University Toulouse III, Ave. Pompidou, 81104, Castres (France); Delannee, Mathieu [Department of Biomaterials, Faculty of Odontology, University Toulouse III, 31062, Toulouse (France); Delisle, Marie-Bernadette [Faculty of Medicine, University Toulouse III, 31062, Toulouse (France)

    2013-01-01

    The treatment of demineralized dentin with ethanol has been proposed as a way to improve hydrophobic monomer penetration into otherwise water saturated collagen fibrils. The ethanol rinse is expected to preserve the fibrils from collapsing while optimizing resin constituent infiltration for better long term adhesion. The physico-chemical investigations of demineralized dentin confirmed objectively these working hypotheses. Namely, Differential Scanning Calorimetry (DSC) measurements of the melting point of water molecules pointed to the presence of free and bound water states. Unfreezable water was the main type of water remaining following a rinsing step with absolute ethanol. Two different liquid water phases were also observed by Magic Angle Spinning (MAS) solid state Nuclear magnetic Resonance (NMR) spectroscopy. Infrared spectra of ethanol treated specimens illustrated differences with the fully hydrated specimens concerning the polar carbonyl vibrations. Optical microscopy observations as well as scanning electron microscopy showed an improved dentin-adhesive interface with ethanol wet bonding. The results indicate that water can be confined to strongly bound structural molecules when excess water is removed with ethanol prior to adhesive application. This should preserve collagen from hydrolysis upon aging of the hybrid layer. - Highlights: Black-Right-Pointing-Pointer Non-freezable water exists in demineralized dentine. Black-Right-Pointing-Pointer Free water can be removed by ethanol rinse of the demineralized collagen. Black-Right-Pointing-Pointer Ethanol wet bonding leads to a homogeneous hybrid layer free of defects.

  4. Proton transfer in hydrogen-bonded network of phenol molecules: intracluster formation of water.

    Science.gov (United States)

    Lengyel, Jozef; Gorejová, Radka; Herman, Zdeněk; Fárník, Michal

    2013-11-07

    Electron ionization and time-of-flight mass spectrometry was used to investigate the phenol clusters (PhOH)n of different size from single molecule to large clusters: in coexpansion with He, the dimers n = 2 are mostly generated; in Ar, large species of n ≥ 10 also occur. Besides [(PhOH)n](+•) cluster ion series, hydrated phenol cluster ions [(PhOH)n·xH2O](+•) with up to x = 3 water molecules and dehydrated phenol clusters [(PhOH)n-H2O](+•) were observed. The hydrated phenol series exhibits minima and maxima that are interpreted as evidence for proton transfer between the hydrogen bonded cluster ions of cyclic structures. The proton transfer leads to a water generation within the clusters, and subsequent elimination of the diphenyl ether molecule(s) from the cluster yields the hydrated phenol cluster ions. Alternatively, a water molecule release yields a series of dehydrated phenols, among which the diphenyl ether ion [PhOPh](+•) (n = 2) constitutes the maximum.

  5. Collision Dynamics and Solvation of Water Molecules in a Liquid Methanol Film

    CERN Document Server

    Thomson, Erik S; Andersson, Patrik U; Marković, Nikola; Pettersson, Jan B C; 10.1021/jz200929y

    2011-01-01

    Environmental molecular beam experiments are used to examine water interactions with liquid methanol films at temperatures from 170 K to 190 K. We find that water molecules with 0.32 eV incident kinetic energy are efficiently trapped by the liquid methanol. The scattering process is characterized by an efficient loss of energy to surface modes with a minor component of the incident beam that is inelastically scattered. Thermal desorption of water molecules has a well characterized Arrhenius form with an activation energy of 0.47{\\pm}0.11 eV and pre-exponential factor of 4.6 {\\times} 10^(15{\\pm}3) s^(-1). We also observe a temperature dependent incorporation of incident water into the methanol layer. The implication for fundamental studies and environmental applications is that even an alcohol as simple as methanol can exhibit complex and temperature dependent surfactant behavior.

  6. Molecular Water Lilies: Orienting Single Molecules in a Polymer Film by Solvent Vapor Annealing

    CERN Document Server

    Wuersch, Dominik; Eder, Theresa; Aggarwal, A Vikas; Idelson, Alissa; Hoeger, Sigurd; Lupton, John M; Vogelsang, Jan

    2016-01-01

    The microscopic orientation and position of photoactive molecules is crucial to the operation of optoelectronic devices such as OLEDs and solar cells. Here, we introduce a shape-persistent macrocyclic molecule as an excellent fluorescent probe to simply measure (i) its orientation by rotating the excitation polarization and recording the strength of modulation in photoluminescence (PL), and (ii) its position in a film by analyzing the overall PL brightness at the molecular level. The unique shape, the absorption and the fluorescence properties of this probe yields information on molecular orientation and position. We control orientation and positioning of the probe in a polymer film by solvent vapor annealing (SVA). During the SVA process the molecules accumulate at the polymer/air interface, where they adopt a flat conformation, much like water lilies on the surface of a pond. The results are significant for OLED fabrication and single-molecule spectroscopy (SMS) in general.

  7. Thermal-hydraulic analysis under partial loss of flow accident hypothesis of a plate-type fuel surrounded by two water channels using RELAP5 code

    Directory of Open Access Journals (Sweden)

    Itamar Iliuk

    2016-01-01

    Full Text Available Thermal-hydraulic analysis of plate-type fuel has great importance to the establishment of safety criteria, also to the licensing of the future nuclear reactor with the objective of propelling the Brazilian nuclear submarine. In this work, an analysis of a single plate-type fuel surrounding by two water channels was performed using the RELAP5 thermal-hydraulic code. To realize the simulations, a plate-type fuel with the meat of uranium dioxide sandwiched between two Zircaloy-4 plates was proposed. A partial loss of flow accident was simulated to show the behavior of the model under this type of accident. The results show that the critical heat flux was detected in the central region along the axial direction of the plate when the right water channel was blocked.

  8. Molecules, Water, and Radiant Energy: New Clues for the Origin of Life

    OpenAIRE

    Qing Zhao; Gerald H. Pollack; Xavier Figueroa

    2009-01-01

    We here examine the putative first step in the origin of life: the coalescence of dispersed molecules into a more condensed, organized state. Fresh evidence implies that the driving energy for this coalescence may come in a manner more direct than previously thought. The sun’s radiant energy separates charge in water, and this free charge demonstrably induces condensation. This condensation mechanism puts water as a central protagonist in life rather than as an incidental participant, and the...

  9. Identification of intrinsic catalytic activity for electrochemical reduction of water molecules to generate hydrogen

    KAUST Repository

    Shinagawa, Tatsuya

    2015-01-01

    Insufficient hydronium ion activities at near-neutral pH and under unbuffered conditions induce diffusion-limited currents for hydrogen evolution, followed by a reaction with water molecules to generate hydrogen at elevated potentials. The observed constant current behaviors at near neutral pH reflect the intrinsic electrocatalytic reactivity of the metal electrodes for water reduction. This journal is © the Owner Societies.

  10. An interpretation of the enhancement of the water dipole moment due to the presence of other water molecules.

    Science.gov (United States)

    Kemp, Daniel D; Gordon, Mark S

    2008-06-05

    The dipole moment of the gas phase water monomer is 1.85 D. When solvated in bulk water, the dipole moment of an individual water molecule is observed to be enhanced to the much larger value of 2.9 +/- 0.6 D. To understand the origin of this dipole moment enhancement, the effective fragment potential (EFP) method is used to solvate an ab initio water molecule to predict the dipole moments for various cluster sizes. The dipole moment as a function of cluster size, nH 2O, is investigated [for n = 6-20 (even n), 26, 32, 41, and 50]. Localized charge distributions are used in conjunction with localized molecular orbitals to interpret the dipole moment enhancement. These calculations suggest that the enhancement of the dipole moment originates from the decrease of the angle between the dipole vectors of the lone pairs on oxygen as the number of hydrogen bonds to that oxygen increases. Thus, the decreased angle, and the consequent increase in water dipole moment, is most likely to occur in environments with a larger number of hydrogen bonds, such as the center of a cluster of water molecules.

  11. Hydration in drug design. 3. Conserved water molecules at the ligand-binding sites of homologous proteins.

    Science.gov (United States)

    Poornima, C S; Dean, P M

    1995-12-01

    Water molecules are known to play an important rôle in mediating protein-ligand interactions. If water molecules are conserved at the ligand-binding sites of homologous proteins, such a finding may suggest the structural importance of water molecules in ligand binding. Structurally conserved water molecules change the conventional definition of 'binding sites' by changing the shape and complementarity of these sites. Such conserved water molecules can be important for site-directed ligand/drug design. Therefore, five different sets of homologous protein/protein-ligand complexes have been examined to identify the conserved water molecules at the ligand-binding sites. Our analysis reveals that there are as many as 16 conserved water molecules at the FAD binding site of glutathione reductase between the crystal structures obtained from human and E. coli. In the remaining four sets of high-resolution crystal structures, 2-4 water molecules have been found to be conserved at the ligand-binding sites. The majority of these conserved water molecules are either bound in deep grooves at the protein-ligand interface or completely buried in cavities between the protein and the ligand. All these water molecules, conserved between the protein/protein-ligand complexes from different species, have identical or similar apolar and polar interactions in a given set. The site residues interacting with the conserved water molecules at the ligand-binding sites have been found to be highly conserved among proteins from different species; they are more conserved compared to the other site residues interacting with the ligand. These water molecules, in general, make multiple polar contacts with protein-site residues.

  12. The North Water Polynya and Velocity, Calving Front and Mass Change in Surrounding Glaciers in Greenland and Canada Over the Last 30 Years

    Science.gov (United States)

    Edwards, L.

    2015-12-01

    Major uncertainties surround future estimates of sea level rise attributable to mass loss from Greenland and the surrounding ice caps in Canada. Understanding changes across these regions is vital as their glaciers have experienced dramatic changes in recent times. Attention has focused on the periphery of these regions where land ice meets the ocean and where ice acceleration, thinning and increased calving have been observed. Polynyas are areas of open water within sea ice which remain unfrozen for much of the year. They vary significantly in size (~3 km2 to > ~85,000 km2 in the Arctic), recurrence rates and duration. Despite their relatively small size, polynyas strongly impact regional oceanography and play a vital role in heat and moisture exchange between the polar oceans and atmosphere. Where polynyas are present adjacent to tidewater glaciers their influence on ocean circulation and water temperatures has the potential to play a major part in controlling subsurface ice melt rates by impacting on the water masses reaching the calving front. They also have the potential to influence air masses reaching nearby glaciers and ice caps by creating a maritime climate which may impact on the glaciers' accumulation and surface melt and hence their thickness and mass balance. Polynya presence and size also have implications for sea ice extent and therefore may influence the buttressing effect on neighbouring tidewater glaciers. The work presented uses remote sensing and mass balance model data to study changes in the North Water polynya (extent, ice concentration, duration) and neighbouring glaciers and ice caps (velocities, calving front positions and mass balance) in Canada and Greenland over a period of approximately 30 years from the mid-1980s through to 2015.

  13. Continuum Navier-Stokes modelling of water ow past fullerene molecules

    DEFF Research Database (Denmark)

    Walther, J. H.; Popadic, A.; Koumoutsakos, P.;

    We present continuum simulations of water flow past fullerene molecules. The governing Navier-Stokes equations are complemented with the Navier slip boundary condition with a slip length that is extracted from related molecular dynamics simulations. We find that several quantities of interest as ...

  14. Calculating pure rotational transitions of water molecule with a simple Lanczos method

    Indian Academy of Sciences (India)

    Pranab Sarkar

    2001-04-01

    We have calculated pure rotational transitions of water molecule from a kinetic energy operator (KEO) with the -axis perpendicular to the molecular plane. We have used rotational basis functions which are linear combinations of symmetric top functions so that all matrix elements are real. The calculated spectra agree well with the observed values.

  15. Proton Migration in Clusters Consisting of Protonated Pyridine Solvated by Water Molecules.

    Science.gov (United States)

    Berthias, Francis; Feketeová, Linda; Chermette, Henry; Forquet, Valérian; Morell, Christophe; Abdoul-Carime, Hassan; Farizon, Bernadette; Farizon, Michel; Märk, Tilmann D

    2015-10-26

    Proton transfer (PT) from protonated pyridine to water molecules is observed after excitation of microhydrated protonated pyridine (Py) clusters PyH(+) (H2 O)n (n=0-5) is induced by a single collision with an Ar atom at high incident velocity (95×10(3)  m s(-1) ). Besides the fragmentation channel associated with the evaporation of water molecules, the charged-fragment mass spectrum shows competition between the production of the PyH(+) ion (or its corresponding charged fragments) and the production of H(+) (H2 O) or H(+) (H2 O)2 ions. The increase in the production of protonated water fragments as a function of the number of H2 O molecules in the parent cluster ion as well sd the observation of a stable H(+) (H2 O)2 fragment, even in the case of the dissociation of PyH(+) (H2 O)2 , are evidence of the crucial role of PT in the relaxation process, even for a small number of solvating water molecules.

  16. Partition Coefficients of Organic Molecules in Squalane and Water/Ethanol Mixtures by Molecular Dynamics Simulations

    DEFF Research Database (Denmark)

    Lundsgaard, Rasmus; Kontogeorgis, Georgios; Economou, Ioannis G.

    2011-01-01

    coefficient can be estimated for both a small hydrophilic and a hydrophobic organic molecules between squalane (used here to mimic low density poly ethylene) and water/ethanol solutes using thermodynamic integration to calculate the free energy of solvation. Molecular dynamics simulations are performed, using...

  17. Conserved water molecules in family 1 glycosidases: a DXMS and molecular dynamics study.

    Science.gov (United States)

    Teze, David; Hendrickx, Johann; Dion, Michel; Tellier, Charles; Woods, Virgil L; Tran, Vinh; Sanejouand, Yves-Henri

    2013-08-27

    By taking advantage of the wealth of structural data available for family 1 glycoside hydrolases, a study of the conservation of internal water molecules found in this ubiquitous family of enzymes was undertaken. Strikingly, seven water molecules are observed in more than 90% of the known structures. To gain insight into their possible function, the water dynamics inside Thermus thermophilus β-glycosidase was probed using deuterium exchange mass spectroscopy, allowing the pinpointing of peptide L117-A125, which exchanges most of its amide hydrogens quickly in spite of the fact that it is for the most part buried in the crystal structure. To help interpret this result, a molecular dynamics simulation was performed whose analysis suggests that two water channels are involved in the process. The longest one (∼16 Å) extends between the protein surface and W120, whose side chain interacts with E164 (the acid-base residue involved in the catalytic mechanism), whereas the other channel allows for the exchange with the bulk of the highly conserved water molecules belonging to the hydration shell of D121, a deeply buried residue. Our simulation also shows that another chain of highly conserved water molecules, going from the protein surface to the bottom of the active site cleft close to the nucleophile residue involved in the catalytic mechanism, is able to exchange with the bulk on the nanosecond time scale. It is tempting to speculate that at least one of these three water channels could be involved in the function of family 1 glycoside hydrolases.

  18. Assessing the surroundings for effects of ionising radiation on the granting of permits, DOVIS A. Emissions to air and water

    CERN Document Server

    Blaauboer, R O

    2002-01-01

    In the Netherlands, as in most other countries, one generally needs a permit to produce (including the manufacture, processing, control and storage), to apply or to dispose of radioactive materials, or to use equipment that produces ionising radiation. This permit must be in accordance with the Nuclear Energy Act. Limits that are set for radioactive material can be found in the Decree on radiation protection ('Besluit stralings-bescherming') which has been in force since March 1, 2002. Along with the application for a permit, calculation results have to be submitted on the radiation dose that members of the public receive as a consequence of (possible) emissions of radioactive material (into the atmosphere or surface water) or as a consequence of external irradiation. Fairly rough estimates, based on simple rules, will often be satisfactory. These rules can be found in an annex of a Ministerial Order on the assessment of consequences of ionising radiation (mr-AGIS). However, in some cases this will not be ade...

  19. Multi-factors influencing the spatial distribution of polycyclic aromatic hydrocarbons in soils surrounding drinking water protection zone.

    Science.gov (United States)

    Jiao, Wentao; Wang, Tieyu; Lu, Yonglong; Chang, Andrew; Chen, Weiping

    2013-08-01

    We selected the Guanting Reservoir in Beijing, China as a case where an industrial area locates on the upwind corner to study the influence of human activities and natural processes on the distribution of polycyclic aromatic hydrocarbons (PAHs) in soils. Soil PAH concentrations in the study area follow a log-normal probability distribution function, suggesting that distribution of PAH in soils was affected by human activities. Distribution of PAHs in soils was significantly affected by the point source that high PAH concentrations were observed in near industrial area with an obvious declining trend from the northwest to the southeast which was the prevailing wind direction in this area. Away from the influence of point source, distribution of PAHs in soils was found to significantly correlate with total organic carbon content, while the influences of agricultural land uses and type of soil texture on the total soil PAHs contents and ring compositions were quite limited. The results can provide some evidences and data on the pollutant accumulation in drink water protection area influenced by natural processes and human activities.

  20. Polarization induced water molecule dissociation below the first-order electronic-phase transition temperature.

    Science.gov (United States)

    Das Arulsamy, Andrew; Kregar, Zlatko; Eleršič, Kristina; Modic, Martina; Subramani, Uma Shankar

    2011-09-01

    Hydrogen produced from the photocatalytic splitting of water is one of the reliable alternatives to replace the polluting fossil and the radioactive nuclear fuels. Here, we provide unequivocal evidence for the existence of blue- and red-shifting O-H covalent bonds within a single water molecule adsorbed on the MgO surface as a result of asymmetric displacement polarizabilities. The adsorbed H-O-H on MgO gives rise to one weaker H-O bond, while the other O-H covalent bond from the same adsorbed water molecule compensates this effect with a stronger bond. The weaker bond (nearest to the surface), the interlayer tunneling electrons and the silver substrate are shown to be the causes for the smallest dissociative activation energy on the MgO monolayer. The origin that is responsible to initiate the splitting mechanism is proven to be due to the changes in the polarizability of an adsorbed water molecule, which are further supported by the temperature-dependent static dielectric constant measurements for water below the first-order electronic-phase transition temperature.

  1. Polarization induced water molecule dissociation below the first-order electronic-phase transition temperature

    CERN Document Server

    Arulsamy, Andrew Das; Elersic, Kristina; Modic, Martina; Subramani, Uma Shankar

    2011-01-01

    Hydrogen produced from the photocatalytic splitting of water is one of the reliable alternatives to replace the polluting fossil and the radioactive nuclear fuels. Here, we provide unequivocal evidence for the existence of blue- and red-shifting O$-$H covalent bonds within a single water molecule adsorbed on MgO surface as a result of asymmetric displacement polarizabilities. The adsorbed H-O-H on MgO gives rise to one weaker H-O bond, while the other O-H covalent bond from the same adsorbed water molecule compensates this effect with a stronger bond. The weaker bond (nearest to the surface), the interlayer tunneling electrons and the silver substrate are shown to be the causes for the smallest dissociative activation energy on MgO monolayer. The origin that is responsible to initiate the splitting mechanism is proven to be due to the changes in the polarizability of an adsorbed water molecule, which are further supported by the temperature-dependent static dielectric constant measurements for water below the...

  2. Understanding the role of ions and water molecules in the NaCl dissolution process

    CERN Document Server

    Klimeš, Jiří; Michaelides, Angelos

    2013-01-01

    The dissolution of NaCl in water is one of the most common everyday processes, yet it remains poorly understood at the molecular level. Here we report the results of an extensive density functional theory study in which the initial stages of NaCl dissolution have been examined at low water coverages. Our specific approach is to study how the energetic cost of moving an ion or a pair of ions to a less coordinated site at the surface of various NaCl crystals varies with the number of water molecules adsorbed on the surface. This "microsolvation" approach allows us to study the dependence of the defect energies on the number of water molecules in the cluster and thus to establish when and where dissolution becomes favorable. Moreover, this approach allows us to understand the roles of the individual ions and water molecules in the dissolution process. Consistent with previous work we identify a clear preference for dissolution of Cl ions over Na ions. However, the detailed information obtained here leads to the ...

  3. Neuroscience of water molecules: a salute to professor Linus Carl Pauling.

    Science.gov (United States)

    Nakada, Tsutomu

    2009-04-01

    More than 35 years ago double Nobel laureate Linus Carl Pauling published a powerful model of the molecular mechanism of general anesthesia, generally referred to as the hydrate-microcrystal (aqueous-phase) theory. This hypothesis, based on the molecular behavior of water molecules, did not receive serious attention during Pauling's life time, when scientific tools for examining complex systems such as the brain were still in their infancy. The situation has since drastically changed, and, now, in the twenty first century, many scientific tools are available for examining different types of complex systems. The discovery of aquaporin-4, a subtype of water channel abundantly expressed in glial systems, further highlighted the concept that the dynamics of water molecules in the cerebral cortex play an important role in important physiological brain functions including consciousness and information processing.

  4. Molecular conformation of linear alkane molecules: From gas phase to bulk water through the interface

    Science.gov (United States)

    Murina, Ezequiel L.; Fernández-Prini, Roberto; Pastorino, Claudio

    2017-08-01

    We studied the behavior of long chain alkanes (LCAs) as they were transferred from gas to bulk water, through the liquid-vapor interface. These systems were studied using umbrella sampling molecular dynamics simulation and we have calculated properties like free energy profiles, molecular orientation, and radius of gyration of the LCA molecules. The results show changes in conformation of the solutes along the path. LCAs adopt pronounced molecular orientations and the larger ones extend appreciably when partially immersed in the interface. In bulk water, their conformations up to dodecane are mainly extended. However, larger alkanes like eicosane present a more stable collapsed conformation as they approach bulk water. We have characterized the more probable configurations in all interface and bulk regions. The results obtained are of interest for the study of biomatter processes requiring the transfer of hydrophobic matter, especially chain-like molecules like LCAs, from gas to bulk aqueous systems through the interface.

  5. Molecules, Water, and Radiant Energy: New Clues for the Origin of Life

    Directory of Open Access Journals (Sweden)

    Qing Zhao

    2009-03-01

    Full Text Available We here examine the putative first step in the origin of life: the coalescence of dispersed molecules into a more condensed, organized state. Fresh evidence implies that the driving energy for this coalescence may come in a manner more direct than previously thought. The sun’s radiant energy separates charge in water, and this free charge demonstrably induces condensation. This condensation mechanism puts water as a central protagonist in life rather than as an incidental participant, and thereby helps explain why life requires water.

  6. Formation of prebiotic molecules in liquid water environments on the surface of Titan

    Science.gov (United States)

    Neish, Catherine Dorothy

    Saturn's moon Titan represents a unique locale for studying prebiotic chemistry. Reactions occurring in its thick nitrogen-methane atmosphere produce a wide variety of carbon, hydrogen, and nitrogen containing organic molecules. If these molecules are exposed to liquid water, they may react further to produce oxygen-containing species, a key step in the formation of terrestrial biomolecules. On average, Titan's surface is too cold for liquid water. However, models indicate that melting caused by impacts and/or cryovolcanism may lead to its episodic availability. One possible cryovolcanic dome, Ganesa Macula, was identified in early observations by the Cassini spacecraft. In this work, I estimate the height and morphology of this feature using a synthetic aperture radar (SAR) image. I then use a thermal conduction code to calculate the freezing timescale for an initially liquid dome, yielding freezing timescales of ~10^2 - 10^5 years. To determine how far aqueous organic chemistry can proceed in liquid water environments on Titan, I measure the rate coefficients of Titan analogue organic molecules ("tholins") with low temperature aqueous solutions to produce oxygenated species. These reactions display first-order kinetics with half- lives between 0.4 and 7 days at 273 K (in water) and between 0.3 and 14 days at 253 K (in 13 wt. % ammonia-water). Tholin hydrolysis in aqueous solutions is thus very fast compared to the freezing timescales of impact melts and volcanic sites on Titan, which take hundreds to thousands of years to freeze. The fast incorporation of oxygen, along with new chemistry made available by the introduction of ammonia, may lead to the formation of molecules of prebiotic interest in these transient liquid water environments. This chemistry makes impact craters and cryovolcanoes important targets for future missions to Titan.

  7. Rotational excitation of water by hydrogen molecules: comparison of results from classical and quantum mechanics.

    Science.gov (United States)

    Faure, Alexandre; Wiesenfeld, Laurent; Wernli, Michael; Valiron, Pierre

    2006-06-07

    Quasiclassical trajectory calculations are carried out for rotational excitation of water by hydrogen molecules. State-to-state rate coefficients are determined at 100 K and are compared to available quantum results. A good agreement between classical and quantum rates is observed for downward transitions, with an average accuracy of classical results better than a factor of 2. It is thus found that the ambiguities described by Faure and Wiesenfeld [J. Chem. Phys. 121, 6771 (2004)] can be solved in the particular case of waterlike asymmetric-top molecules.

  8. Molecular Dynamics Study of Water Molecules in Interlayer of 14 ^|^Aring; Tobermorite

    KAUST Repository

    Yoon, Seyoon

    2013-01-01

    The molecular structure and dynamics of interlayer water of 14 Å tobermorite are investigated based on molecular dynamics (MD) simulations. Calculated structural parameters of the interlayer water configuration are in good agreement with current knowledge of the refined structure. The MD simulations provide detailed information on the position and mobility of the hydrogen and oxygen of interlayer water, as well as its self-diffusion coefficient, through the interlayer of 14 Å tobermorite. Comparison of the MD simulation results at 100 and 300 K demonstrates that water molecules in the interlayer maintain their structure but change their mobility. The dominant configuration and self-diffusion coefficient of interlayer water are obtained in this study. Copyright © 2013 Japan Concrete Institute.

  9. Parameterization of ammonia and water content of atmospheric droplets with fixed number of sulfuric acid molecules

    Science.gov (United States)

    Napari, I.; Makkonen, R.; Kulmala, M.; Vehkamäki, H.

    2006-12-01

    We present a parameterization for numbers of water and ammonia molecules in an equilibrium droplet with fixed number of sulfuric acid molecules at known relative humidity, ammonia mixing ratio and temperature. The radius of the droplet is also parameterized. The parameterizations are based on macroscopic model of solution droplets and up-to-date thermodynamics. The binary parameterizations are valid for temperatures 190-330 K and relative humidities 1-99%. The ternary parameterization can be used at temperatures 240-300 K, relative humidities 5-95%, and ammonia mixing ratios 10 - 4 -100 ppt. In both cases the parameterizations are valid for droplets containing up to 10 11 sulfuric acid molecules. The droplet composition is always between the limits of pure ammonium bisulfate and pure ammonium sulfate.

  10. Temperature dependence of local solubility of hydrophobic molecules in the liquid-vapor interface of water.

    Science.gov (United States)

    Abe, Kiharu; Sumi, Tomonari; Koga, Kenichiro

    2014-11-14

    One important aspect of the hydrophobic effect is that solubility of small, nonpolar molecules in liquid water decreases with increasing temperature. We investigate here how the characteristic temperature dependence in liquid water persists or changes in the vicinity of the liquid-vapor interface. From the molecular dynamics simulation and the test-particle insertion method, the local solubility Σ of methane in the liquid-vapor interface of water as well as Σ of nonpolar solutes in the interface of simple liquids are calculated as a function of the distance z from the interface. We then examine the temperature dependence of Σ under two conditions: variation of Σ at fixed position z and that at fixed local solvent density around the solute molecule. It is found that the temperature dependence of Σ at fixed z depends on the position z and the system, whereas Σ at fixed local density decreases with increasing temperature for all the model solutions at any fixed density between vapor and liquid phases. The monotonic decrease of Σ under the fixed-density condition in the liquid-vapor interface is in accord with what we know for the solubility of nonpolar molecules in bulk liquid water under the fixed-volume condition but it is much robust since the solvent density to be fixed can be anything between the coexisting vapor and liquid phases. A unique feature found in the water interface is that there is a minimum in the local solubility profile Σ(z) on the liquid side of the interface. We find that with decreasing temperature the minimum of Σ grows and at the same time the first peak in the oscillatory density profile of water develops. It is likely that the minimum of Σ is due to the layering structure of the free interface of water.

  11. Local thermodynamics of the water molecules around single- and double-stranded DNA studied by grid inhomogeneous solvation theory

    Science.gov (United States)

    Nakano, Miki; Tateishi-Karimata, Hisae; Tanaka, Shigenori; Tama, Florence; Miyashita, Osamu; Nakano, Shu-ichi; Sugimoto, Naoki

    2016-09-01

    Thermodynamic properties of water molecules around single- and double-stranded DNAs (ssDNAs and dsDNAs) with different sequences were investigated using grid inhomogeneous solvation theory. Free energies of water molecules solvating the minor groove of dsDNAs are lower than those near ssDNAs, while water molecules should be released during the formation of dsDNA. Free energies of water molecules around dsDNA are lower than those around ssDNA even in the second and third hydration shells. Our findings will help to clarify the role of water molecules in the formation of dsDNA from ssDNAs, thus facilitating the designs of drugs or nanomaterials using DNA.

  12. Water molecule network and active site flexibility of apo protein tyrosine phosphatase 1B

    DEFF Research Database (Denmark)

    Pedersen, A.K.; Peters, Günther H.J.; Møller, K.B.;

    2004-01-01

    Protein tyrosine phosphatase 1B (PTP1B) plays a key role as a negative regulator of insulin and leptin signalling and is therefore considered to be an important molecular target for the treatment of type 2 diabetes and obesity. Detailed structural information about the structure of PTP1B, including...... the conformation and flexibility of active-site residues as well as the water-molecule network, is a key issue in understanding ligand binding and enzyme kinetics and in structure-based drug design. A 1.95 Angstrom apo PTP1B structure has been obtained, showing four highly coordinated water molecules in the active...... of PTP1B and form a novel basis for structure-based inhibitor design....

  13. Calculation of FDCS for the low and intermediate energy ionization of water molecules

    Science.gov (United States)

    Purohit, G.; Singh, P.; Dom, A.; Patidar, V.

    2015-09-01

    Triply differential cross sections for the electron induced ionization of the 3a1 and 1b1 orbitals of the water molecule are calculated within the distorted wave Born approximation. The distorted wave functions are numerically calculated by modelling both the initial and the final channels whereas single-center Slater type wave functions are used for describing the molecular target. A good agreement with the existing experimental data is obtained.

  14. PERMEABILITY OF STERLET SPERM MEMBRANES (ACIPENSER RUTHENUS L., 1758 FOR WATER MOLECULES

    Directory of Open Access Journals (Sweden)

    A. Puhovkin

    2016-03-01

    Full Text Available Purpose. The literature analysis of the results cryopreservation of different fish species highlights a variation of many parameters, in particular the sperm survival rate during the freezing and unfreezing process. The survival capability of spermatozoa may be called the main parameter, which indentifies the efficiency of the entire process of low temperature freezing of reproductive products. Therefore, the goal of this work was to investigate and find the causes of different degrees of fish sperm cryoimmunity, in particular that of starlet, which is a valuable of sturgeon (Acipenser species. We also studies the possibility to find the optimum ways to improve the efficiency of the survival rate of the defrosted spermatozoa of different fish species for their further use to produce viable offspring. Methodology. The determination of sterlet sperm membrane permeability was performed after carrying out all necessary manipulations with brood males which included: prespawning incubation, hormonal stimulation, determination of sperm maturity degree, obtaining the sperm by stripping. The measurement of sperm membrane permeability for water molecules was performed based on the technique, which had been used earlier to measure carp sperm permeability, but taking account the specific peculiarities inherent to sterlet sperm. Findings. Based on the performed measurements, we determined the sterlet sperm membrane permeability for water molecules with the use of photometric method. The received experimental data show the highest degree of sterlet sperm membrane permeability for water molecules as compared to carp sperm membrane permeability. Originality. As a result of this experiment, we determined for the first time the absolute value of sterlet sperm membrane permeability for water molecules with the use of photometric method as well as compared the results with those obtained during our work with the carp sperm. Practical value. The data obtained during

  15. Diagrammatic perturbation theory applied to the ground state of the water molecule

    Science.gov (United States)

    Silver, D. M.; Wilson, S.

    1977-01-01

    The diagrammatic many-body perturbation theory is applied to the ground state of the water molecule within the algebraic approximation. Using four different basis sets, the total energy, the equilibrium OH bond length, and the equilibrium HOH bond angle are examined. The latter is found to be a particularly sensitive test of the convergence of perturbation expansions. Certain third-order results, which incorporate all two-, three-, and four-body effects, show evidence of good convergence properties.

  16. Mathematical Modeling to Study the Dynamics of A Diatomic Molecule N2 in Water

    CERN Document Server

    Sharma, Nitin

    2010-01-01

    In the present work an attempt has been made to study the dynamics of a diatomic molecule N2 in water. The proposed model consists of Langevin stochastic differential equation whose solution is obtained through Euler's method. The proposed work has been concluded by studying the behavior of statistical parameters like variance in position, variance in velocity and covariance between position and velocity. This model incorporates the important parameters like acceleration, intermolecular force, frictional force and random force.

  17. Investigation of the Hydantoin Monomer and its Interaction with Water Molecules

    Science.gov (United States)

    Gruet, Sébastien; Perez, Cristobal; Schnell, Melanie

    2017-06-01

    Hydantoin (Imidazolidine-2,4-dione, C_3H_4N_2O_2) is a five-membered heterocyclic compound of astrobiological interest. This molecule has been detected in carbonaceous chondrites [1], and its formation can rise from the presence of glycolic acid and urea, two prebiotic molecules [2]. The hydrolysis of hydantoin under acidic conditions can also produce glycine [3], an amino acid actively searched for in the interstellar medium. Spectroscopic data of hydantoin is very limited and mostly dedicated to the solid phase. The high resolution study in gas phase is restricted to the work recently published by Ozeki et al. reporting the pure rotational spectra of the ground state and two vibrational states of the molecule in the millimeter-wave region (90-370 GHz)[4]. Using chirped-pulse Fourier-transform microwave (CP-FTMW) spectroscopy, we recorded the jet-cooled rotational spectra of hydantoin with water between 2 to 8 GHz. We observed the ground state of hydantoin monomer and several water complexes with one or two water molecules. All the observed species exhibit a hyperfine structure due to the two nitrogen atoms present in the molecule, which were fully resolved and analyzed. Additional experiments with a ^{18}O enriched water sample were realized to determine the oxygen-atom positions of the water monomers. These experiments yielded accurate structural information on the preferred water binding sites. The observed complexes and the interactions that hold them together, mainly strong directional hydrogen bonds, will be presented and discussed. [1] Shimoyama, A. and Ogasawara, R., Orig. Life Evol. Biosph., 32, 165-179, 2002. DOI:10.1023/A:1016015319112. [2] Menor-Salván, C. and Marín-Yaseli, M.R., Chem. Soc. Rev., 41(16), 5404-5415, 2012. DOI:10.1039/c2cs35060b. [3] De Marcellus P., Bertrand M., Nuevo M., Westall F. and Le Sergeant d'Hendecourt L., Astrobiology. 11(9), 847-854, 2011. DOI:10.1089/ast.2011.0677. [4] Ozeki, H., Miyahara R., Ihara H., Todaka S., Kobayashi

  18. Effects of water molecules of Ar-Cs MHD disk generator operated with strong MHD interaction

    Energy Technology Data Exchange (ETDEWEB)

    Ishikawa, M.; Kosugi, A.; Inui, Y.; Kabashima, S.

    1998-07-01

    Effects of water molecule impurity are studied on performance of a disk type MHD generator operated with Ar-Cs weakly ionized plasma. To reveal phenomena for a wide range of operation conditions, time-dependent one-dimensional analyses are carried out, where an up-wind, second order Chakravarthy TVD scheme is applied for the gasdynamics, while a Galerkin FEM is used for the electrodynamics. A simplified model is used for the water molecule impurity, where total effects of nonelastic collision between electrons and water molecules are estimated by the collision loss factor of electrons and also the electron momentum-transfer collision frequency is taken into account. The collision loss factor of electrons and the electron momentum-transfer collision frequency are taken from references, and the loss factor is assumed to be 700 independently of the electron temperature. On the Fuji-1 facilities at Tokyo Institute Technology, Japan, series of experiment A4105 were carried out with the Disk F-4 generator. Ar was heated with the heat-exchanger heated by the natural gas-air combustion and the metal cesium was used as the seeding material, while SCM maintained the magnetic field of 4.7 T at the center of disk and the very strong MHD interaction was realized. The thermal input was about 3 MW, the electrical output was about 500 kW with the enthalpy extraction ratio of about 17%. The numerical analyses have shown that the water molecule enhances the ionization instability at the low voltage loading because of insufficient Joule heating for electrons. The generator performance is degraded and the strong MHD interaction between the unstable plasma and the flow field induces slow and fast moving shock waves, leading to the very complicated flow field. The fast and slow moving shocks collide with each other, merge into a sharp shock moving downward, and then the shock front moves back slightly to maintain the pressure balance, collides again with another weak moving shock, and

  19. Satellite assessment of particulate matter and phytoplankton variations in the Santa Barbara Channel and its surrounding waters: Role of surface waves

    Science.gov (United States)

    Henderikx Freitas, Fernanda; Siegel, David A.; Maritorena, Stéphane; Fields, Erik

    2017-01-01

    Satellite observations of chlorophyll in coastal waters are often described in terms of changes in productivity in response to regional upwelling processes while optical backscattering coefficients are more often linked to episodic inputs of suspended sediments from storm runoff. Here we show that the surface gravity wave resuspension of sediments has a larger role in controlling backscatter than previously considered. Almost 18 years of SeaWiFS, MODIS, MERIS, and VIIRS satellite imagery of the Santa Barbara Channel, California and its surrounding waters spectrally merged with the Garver-Siegel-Maritorena bio-optical model were used to assess the controls on suspended particle distributions. Analysis revealed that chlorophyll blooms in the warmer portions of the domain occur in phase with SST minima, usually in early spring, while blooms in the cooler regions lag SST minima and occur simultaneously to the strongest equatorward winds every year, often in the summer. Tight coupling between the optical variables was seen in offshore areas, as expected for productive waters. However, values of backscatter near the coast were primarily modulated by surface waves. This relationship holds throughout all seasons and is stronger within the 100 m isobath, but often extends tens of kilometers offshore. This forcing of particle resuspension by surface waves is likely a feature ubiquitous in all coastal oceans characterized by fine sediments. The implication of surface wave processes determining suspended particle loads far beyond the surf zone has large consequences for the interpretation of satellite ocean color signals in coastal waters and potentially redefines the extent of the littoral zone.

  20. Interactions of carbon nanotubes with the nitromethane-water mixture governing selective adsorption of energetic molecules from aqueous solution.

    Science.gov (United States)

    Liu, Yingzhe; Lai, Weipeng; Yu, Tao; Kang, Ying; Ge, Zhongxue

    2015-03-14

    The structure and dynamics of the nitromethane-water (NM-WT) binary mixture surrounding single walled carbon nanotubes (SWNTs) have been investigated by molecular dynamics simulations. The simulation trajectories show that the NM molecules can be selectively adsorbed both outside the surface and inside the cavity of SWNTs mainly dominated by van der Waals attractions because SWNTs have a higher binding affinity for NM than WT. The binding energies of SWNTs with NM and WT obtained from electronic structure calculations at the M06-2X/6-31+G* level are 15.31 and 5.51 kcal mol(-1), respectively. Compared with the SWNT exterior, the selective adsorption of NM is preferentially occurred in the SWNT interior due to the hydrophobic interactions and the dipole-dipole interactions, which induces the decrease of the hydrogen-bond number of NM with WT and ordered structures of NM with preferred intermolecular orientation in the SWNT cavity. Furthermore, the selective adsorption dynamics of NM from the aqueous solution is regardless of the chirality and radius of SWNTs. The SWNT radius plays a negligible role in the mass density distributions of NM outside the SWNTs, while the mass density of NM in the SWNT interior decreases gradually as the SWNT radius increases. The structural arrangements and intermolecular orientations of NM in the SWNT cavity are greatly dependent on the SWNT radius due to the size effect.

  1. On the sea-covering effect of a huge floating structure on the surrounding water; Choogata futai shuhen no kaisui ni taisuru kaimen shahei no eikyo ni tsuite

    Energy Technology Data Exchange (ETDEWEB)

    Fujino, M.; Kagemoto, H.; Hamada, T. [The University of Tokyo, Tokyo (Japan)

    1996-12-31

    The numerical analysis program based on the difference method for dynamics of sea water with sea-surface displacement, flow rate, salt content and temperature as the parameters is modified to more accurately assess the effects of a huge marine structure on surrounding environment by adding the effects of insolation and boundary conditions of the sea-covering effects of the floating structure. The numerical simulation was done for summer and winter seasons, not in a sea area but using a rectangular bay with the floating structure at the center. A new flow evolves around the floating structure, due to the sea-covering effect. The flow patterns in summer and winter are clearly different, due to difference in insolation. The predicted flow is also sensitive whether stratification is considered or not, by which is meant that it is important what stratification effect is taken into account. Daily insolation changes are accompanied by vertical distribution of water temperature and its temporal change. These effects are also observed under the floating structure which shields insolation. 10 refs., 17 figs., 4 tabs.

  2. On the sea-covering effect of a huge floating structure on the surrounding water; Choogata futai shuhen no kaisui ni taisuru kaimen shahei no eikyo ni tsuite

    Energy Technology Data Exchange (ETDEWEB)

    Fujino, M.; Kagemoto, H.; Hamada, T. [The University of Tokyo, Tokyo (Japan)

    1996-12-31

    The numerical analysis program based on the difference method for dynamics of sea water with sea-surface displacement, flow rate, salt content and temperature as the parameters is modified to more accurately assess the effects of a huge marine structure on surrounding environment by adding the effects of insolation and boundary conditions of the sea-covering effects of the floating structure. The numerical simulation was done for summer and winter seasons, not in a sea area but using a rectangular bay with the floating structure at the center. A new flow evolves around the floating structure, due to the sea-covering effect. The flow patterns in summer and winter are clearly different, due to difference in insolation. The predicted flow is also sensitive whether stratification is considered or not, by which is meant that it is important what stratification effect is taken into account. Daily insolation changes are accompanied by vertical distribution of water temperature and its temporal change. These effects are also observed under the floating structure which shields insolation. 10 refs., 17 figs., 4 tabs.

  3. Are there Helium-like Protonic States of Individual Water Molecules in Liquid H2O?

    CERN Document Server

    Mueller-Herold, Ulrich

    2015-01-01

    Are there indications that individual H2O molecules in liquid water can loose their bent structure, i.e. that the protons give up their rigid angular correlation and behave largely uncorrelated, similar to electrons in the ground-state of helium? In agreement with the two-state picture of liquid water this would allow for the thermal coexistence of tetraedrically coordinated and spherical water molecules in the liquid. In the Hooke-Calogero model of a confined triatomic of XY2-type it is shown that energetically low-lying zero orbital-momentum states, which are bent if unconfined can change to helium-like shape under increasing confinement strength f. For the respective states this occurs at different values for f. It turns out that at f = 2.79 a bent and a helium-like state can thermally coexist. In order to characterize more precisely 'helium-like' angular correlation a maximum entropy estimate for the marginal correlation of electrons in the helium ground state is given. KEY WORDS: Liquid water, molecular ...

  4. Modeling the Release Kinetics of Poorly Water-Soluble Drug Molecules from Liposomal Nanocarriers

    Directory of Open Access Journals (Sweden)

    Stephan Loew

    2011-01-01

    Full Text Available Liposomes are frequently used as pharmaceutical nanocarriers to deliver poorly water-soluble drugs such as temoporfin, cyclosporine A, amphotericin B, and paclitaxel to their target site. Optimal drug delivery depends on understanding the release kinetics of the drug molecules from the host liposomes during the journey to the target site and at the target site. Transfer of drugs in model systems consisting of donor liposomes and acceptor liposomes is known from experimental work to typically exhibit a first-order kinetics with a simple exponential behavior. In some cases, a fast component in the initial transfer is present, in other cases the transfer is sigmoidal. We present and analyze a theoretical model for the transfer that accounts for two physical mechanisms, collisions between liposomes and diffusion of the drug molecules through the aqueous phase. Starting with the detailed distribution of drug molecules among the individual liposomes, we specify the conditions that lead to an apparent first-order kinetic behavior. We also discuss possible implications on the transfer kinetics of (1 high drug loading of donor liposomes, (2 attractive interactions between drug molecules within the liposomes, and (3 slow transfer of drugs between the inner and outer leaflets of the liposomes.

  5. Modeling the Release Kinetics of Poorly Water-Soluble Drug Molecules from Liposomal Nanocarriers

    Science.gov (United States)

    Loew, Stephan; Fahr, Alfred; May, Sylvio

    2011-01-01

    Liposomes are frequently used as pharmaceutical nanocarriers to deliver poorly water-soluble drugs such as temoporfin, cyclosporine A, amphotericin B, and paclitaxel to their target site. Optimal drug delivery depends on understanding the release kinetics of the drug molecules from the host liposomes during the journey to the target site and at the target site. Transfer of drugs in model systems consisting of donor liposomes and acceptor liposomes is known from experimental work to typically exhibit a first-order kinetics with a simple exponential behavior. In some cases, a fast component in the initial transfer is present, in other cases the transfer is sigmoidal. We present and analyze a theoretical model for the transfer that accounts for two physical mechanisms, collisions between liposomes and diffusion of the drug molecules through the aqueous phase. Starting with the detailed distribution of drug molecules among the individual liposomes, we specify the conditions that lead to an apparent first-order kinetic behavior. We also discuss possible implications on the transfer kinetics of (1) high drug loading of donor liposomes, (2) attractive interactions between drug molecules within the liposomes, and (3) slow transfer of drugs between the inner and outer leaflets of the liposomes. PMID:21773045

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2005-01-01

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

  7. Ab Initio Density Functional Theory Investigation of the Interaction between Carbon Nanotubes and Water Molecules during Water Desalination Process

    Directory of Open Access Journals (Sweden)

    Loay A. Elalfy

    2013-01-01

    Full Text Available Density functional theory calculations using B3LYP/3-21G level of theory have been implemented on 6 carbon nanotubes (CNTs structures (3 zigzag and 3 armchair CNTs to study the energetics of the reverse osmosis during water desalination process. Calculations of the band gap, interaction energy, highest occupied molecular orbital, lowest unoccupied molecular orbital, electronegativity, hardness, and pressure of the system are discussed. The calculations showed that the water molecule that exists inside the CNT is about 2-3 Å away from its wall. The calculations have proven that the zigzag CNTs are more efficient for reverse osmosis water desalination process than armchair CNTs as the reverse osmosis process requires pressure of approximately 200 MPa for armchair CNTs, which is consistent with the values used in molecular dynamics simulations, while that needed when using zigzag CNTs was in the order of 60 MPa.

  8. Potential effects of existing and proposed groundwater withdrawals on water levels and natural groundwater discharge in Snake Valley and surrounding areas, Utah and Nevada

    Science.gov (United States)

    Masbruch, Melissa D.; Brooks, Lynette E.

    2017-04-14

    Several U.S. Department of Interior (DOI) agencies are concerned about the cumulative effects of groundwater development on groundwater resources managed by, and other groundwater resources of interest to, these agencies in Snake Valley and surrounding areas. The new water uses that potentially concern the DOI agencies include 12 water-right applications filed in 2005, totaling approximately 8,864 acre-feet per year. To date, only one of these applications has been approved and partially developed. In addition, the DOI agencies are interested in the potential effects of three new water-right applications (UT 18-756, UT 18-758, and UT 18-759) and one water-right change application (UT a40687), which were the subject of a water-right hearing on April 19, 2016.This report presents a hydrogeologic analysis of areas in and around Snake Valley to assess potential effects of existing and future groundwater development on groundwater resources, specifically groundwater discharge sites, of interest to the DOI agencies. A previously developed steady-state numerical groundwater-flow model was modified to transient conditions with respect to well withdrawals and used to quantify drawdown and capture (withdrawals that result in depletion) of natural discharge from existing and proposed groundwater withdrawals. The original steady-state model simulates and was calibrated to 2009 conditions. To investigate the potential effects of existing and proposed groundwater withdrawals on the groundwater resources of interest to the DOI agencies, 10 withdrawal scenarios were simulated. All scenarios were simulated for periods of 5, 10, 15, 30, 55, and 105 years from the start of 2010; additionally, all scenarios were simulated to a new steady state to determine the ultimate long-term effects of the withdrawals. Capture maps were also constructed as part of this analysis. The simulations used to develop the capture maps test the response of the system, specifically the reduction of natural

  9. Calculations for ion-impact induced ionization and fragmentation of water molecules

    Science.gov (United States)

    Kirchner, Tom; Murakami, Mitsuko; Horbatsch, Marko; Jürgen Lüdde, Hans

    2012-10-01

    Charge-state correlated cross sections for single- and multiple-electron removal processes in proton-water-molecule collisions are calculated by using the non-perturbative basis generator method adapted for ion-molecule collisions [1,2]. A fragmentation model is then applied to calculate the yields of H2O^+, OH^+, H^+, and O^+ ions emerging after H2O^q+ formation [3]. A detailed comparison is made with experimental data from three groups covering the energy range from 20--5000 keV. It is found that multiple electron processes with qMurakami et al, Phys. Rev. A 85, 052704 (2012)[0pt] [3] M. Murakami et al, Phys. Rev. A 85, 052713 (2012)

  10. Influence of the water molecules near surface of viral protein on virus activation process

    Energy Technology Data Exchange (ETDEWEB)

    O, Shepelenko S; S, Salnikov A; V, Rak S; P, Goncharova E; B, Ryzhikov A, E-mail: shep@vector.nsc.r, E-mail: shep@ngs.r [Federal State Research Institution State Research Center of Virology and Biotechnology VECTOR of the Federal Service for Surveillance in Consumer Rights Protection and Human Well-being (FSRI SRC VB VECTOR) Koltsovo, Novosibirsk Region (Russian Federation)

    2009-06-01

    The infection of a cell with influenza virus comprises the stages of receptor binding to the cell membrane, endocytosis of virus particle, and fusion of the virus envelope and cell endosome membrane, which is determined by the conformational changes in hemagglutinin, a virus envelope protein, caused by pH decrease within the endosome. The pH value that induces conformation rearrangements of hemagglutinin molecule considerably varies for different influenza virus strains, first and foremost, due to the differences in amino acid structure of the corresponding proteins. The main goal of this study was to construct a model making it possible to assess the critical pH value characterizing the fusogenic activity of influenza virus hemagglutinin from the data on hemagglutinin structure and experimental verification of this model. Under this model, we assume that when the electrostatic force between interacting hemagglutinin molecules in the virus envelop exceeds a certain value, the hemagglutinin HA1 subunits are arranged so that they form a cavity sufficient for penetration of water molecules. This event leads to an irreversible hydration of the inner fragments of hemagglutinin molecule in a trimer and to the completion of conformational changes. The geometry of electrostatic field in hemagglutinin trimer was calculated taking into account the polarization effects near the interface of two dielectrics, aqueous medium and protein macromolecule. The critical pH values for the conformational changes in hemagglutinin were measured by the erythrocyte hemolysis induced by influenza virus particles when decreasing pH. The critical pH value conditionally separating the pH range into the regions with and without the conformational changes was calculated for several influenza virus H1N1 and H3N2 strains based on the data on the amino acid structure of the corresponding hemagglutinin molecules. Comparison of the theoretical and experimental values of critical pH values for

  11. Simulations of H 2O 2 concentration profiles in the water surrounding spent nuclear fuel taking mixed radiation fields and bulk reactions into account

    Science.gov (United States)

    Nielsen, Fredrik; Jonsson, Mats

    2008-02-01

    To simulate the dynamics of the concentration gradient of hydrogen peroxide in groundwater surrounding spent nuclear fuel under various conditions, a model has been developed. The model treats the water volume as a sequence of volume elements, and applies the processes that affect hydrogen peroxide concentration to each volume element. The surface steady-state concentrations of H 2O 2, and the time to reach steady-state, have been determined under different conditions. The processes accounted for in the model are radiolytic production of H 2O 2 from α- and β-radiation, surface reactions consuming H 2O 2, homogeneous reactions consuming H 2O 2, and diffusion. The system has been modeled mainly for different surface reaction rate constants and homogeneous (bulk) reaction rate constants. The simulations show that the surface concentration of H 2O 2 approaches the steady-state concentration very rapidly and that the impact of homogeneous (bulk) reactions consuming H 2O 2 on the steady-state concentration is significant.

  12. Label‐Free Fluctuation Spectroscopy Based on Coherent Anti‐Stokes Raman Scattering from Bulk Water Molecules

    OpenAIRE

    Rabasovic, M. D.; Sisamakis, E.; Wennmalm, S.; Widengren, J.

    2016-01-01

    Abstract Nanoparticles (NPs) and molecules can be analyzed by inverse fluorescence correlation spectroscopy (iFCS) as they pass through an open detection volume, displacing fractions of the fluorescence‐emitting solution in which they are dissolved. iFCS does not require the NPs or molecules to be labeled. However, fluorophores in μm–mm concentrations are needed for the solution signal. Here, we instead use coherent anti‐Stokes Raman scattering (CARS) from plain water molecules as the signal ...

  13. Detection of water molecules in inert gas based plasma by the ratios of atomic spectral lines

    Science.gov (United States)

    Bernatskiy, A. V.; Ochkin, V. N.

    2017-01-01

    A new approach is considered to detect the water leaks in inert plasma-forming gas present in the reactor chamber. It is made up of the intensity ratio of D α and H α spectral lines in combination with O, Ar and Xe lines intensity. The concentrations of H2O, O, H and D particles have been measured with high sensitivity. At the D2 admixture pressure {{p}{{\\text{D}\\text{2}}}}   =  0.025 mbar, we used the acquisition time of 10 s to measure the rate of water molecules injected from the outside, Γ0  =  1.4 · 10-9 mbar · m3 · s-1, and the incoming water molecules to plasma, Γ  =  5 ·10-11 mbar · m3 · s-1. The scaling proves that at small D2 admixtures (10-4 mbar), the leaks with the rates Γ0  ≈  6 · 10-12 mbar · m3 · s-1 and Γ  ≈  2 · 10-13 mbar · m3 · s-1 can be detected and measured. The difference between Γ0 and Γ values is due to the high degree of H2O dissociation, which can be up to 97-98%.

  14. The Effect of Water Molecules on Mechanical Properties of Bamboo Microfibrils

    Science.gov (United States)

    Rahbar, Nima

    Bamboo fibers have higher strength-to-weight ratios than steel and concrete. The unique properties of bamboo fibers come from their natural composite structures that comprise mainly cellulose nanofibrils in a matrix of intertwined hemicellulose and lignin called lignin-carbohydrate complex (LCC). Here, we have utilized atomistic simulations to investigate the mechanical properties and mechanisms of interactions between these materials, in the presence of water molecules. Our results suggest that hemicellulose exhibits better mechanical properties and lignin shows greater tendency to adhere to cellulose nanofibrils. Consequently, the role of hemicellulose found to be enhancing the mechanical properties and lignin found to be providing the strength of bamboo fibers. The abundance of Hbonds in hemicellulose chains is responsible for improving the mechanical behavior of LCC. The strong van der Waals forces between lignin molecules and cellulose nanofibrils is responsible for higher adhesion energy between LCC/cellulose nanofibrils. We also found out that the amorphous regions of cellulose nanofibrils is the weakest interface in bamboo Microfibrils. In presence of water, the elastic modulus of lignin increases at low water content (less than 10 NSF CAREER Grant No. 1261284.

  15. Intramolecular cyclization of aspartic acid residues assisted by three water molecules: a density functional theory study

    Science.gov (United States)

    Takahashi, Ohgi; Kirikoshi, Ryota

    2014-01-01

    Aspartic acid (Asp) residues in peptides and proteins (l-Asp) are known to undergo spontaneous nonenzymatic reactions to form l-β-Asp, d-Asp, and d-β-Asp residues. The formation of these abnormal Asp residues in proteins may affect their three-dimensional structures and hence their properties and functions. Indeed, the reactions have been thought to contribute to aging and pathologies. Most of the above reactions of the l-Asp residues proceed via a cyclic succinimide intermediate. In this paper, a novel three-water-assisted mechanism is proposed for cyclization of an Asp residue (forming a gem-diol precursor of the succinimide) by the B3LYP/6-31 + G(d,p) density functional theory calculations carried out for an Asp-containing model compound (Ace-Asp-Nme, where Ace = acetyl and Nme = NHCH3). The three water molecules act as catalysts by mediating ‘long-range’ proton transfers. In the proposed mechanism, the amide group on the C-terminal side of the Asp residue is first converted to the tautomeric iminol form (iminolization). Then, reorientation of a water molecule and a conformational change occur successively, followed by the nucleophilic attack of the iminol nitrogen on the carboxyl carbon of the Asp side chain to form the gem-diol species. A satisfactory agreement was obtained between the calculated and experimental energetics.

  16. Continuum Navier-Stokes modelling of water flow past fullerene molecules

    Science.gov (United States)

    Walther, J. H.; Popadic, A.; Koumoutsakos, P.; Praprotnik, M.

    2015-11-01

    We present continuum simulations of water flow past fullerene molecules. The governing Navier-Stokes equations are complemented with the Navier slip boundary condition with a slip length that is extracted from related molecular dynamics simulations. We find that several quantities of interest as computed by the present model are in good agreement with results from atomistic and atomistic-continuum simulations at a fraction of the computational cost. We simulate the flow past a single fullerene and an array of fullerenes and demonstrate that such nanoscale flows can be computed efficiently by continuum flow solvers, allowing for investigations into spatiotemporal scales inaccessible to atomistic simulations.

  17. Water and oxygen induced degradation of small molecule organic solar cells

    DEFF Research Database (Denmark)

    Hermenau, Martin; Riede, Moritz; Leo, Karl

    2011-01-01

    Small molecule organic solar cells were studied with respect to water and oxygen induced degradation by mapping the spatial distribution of reaction products in order to elucidate the degradation patterns and failure mechanisms. The active layers consist of a 30 nm bulk heterojunction formed...... with isotopic labeling using H218O and 18O2 provided information on where and to what extent the atmosphere had reacted with the device. A comparison was made between the use of a humid (oxygen free) atmosphere, a dry oxygen atmosphere, and a dry (oxygen free) nitrogen atmosphere during testing of devices...

  18. Interaction between water molecules and zinc sulfide nanoparticles studied by temperature-programmed desorption and molecular dynamics simulations.

    Science.gov (United States)

    Zhang, Hengzhong; Rustad, James R; Banfield, Jillian F

    2007-06-14

    We have investigated the bonding of water molecules to the surfaces of ZnS nanoparticles (approximately 2-3 nm sphalerite) using temperature-programmed desorption (TPD). The activation energy for water desorption was derived as a function of the surface coverage through kinetic modeling of the experimental TPD curves. The binding energy of water equals the activation energy of desorption if it is assumed that the activation energy for adsorption is nearly zero. Molecular dynamics (MD) simulations of water adsorption on 3 and 5 nm sphalerite nanoparticles provided insights into the adsorption process and water binding at the atomic level. Water binds with the ZnS nanoparticle surface mainly via formation of Zn-O bonds. As compared with bulk ZnS crystals, ZnS nanoparticles can adsorb more water molecules per unit surface area due to the greatly increased curvature, which increases the distance between adjacent adsorbed molecules. Results from both TPD and MD show that the water binding energy increases with decreasing the water surface coverage. We attribute the increase in binding energy with decreasing surface water coverage to the increasing degree of surface under-coordination as removal of water molecules proceeds. MD also suggests that the water binding energy increases with decreasing particle size due to the further distance and hence lower interaction between adsorbed water molecules on highly curved smaller particle surfaces. Results also show that the binding energy, and thus the strength of interaction of water, is highest in isolated nanoparticles, lower in nanoparticle aggregates, and lowest in bulk crystals. Given that water binding is driven by surface energy reduction, we attribute the decreased binding energy for aggregated as compared to isolated particles to the decrease in surface energy that occurs as the result of inter-particle interactions.

  19. Detection of long-lived bound water molecules in complexes of human dihydrofolate reductase with methotrexate and NADPH.

    Science.gov (United States)

    Meiering, E M; Wagner, G

    1995-03-24

    The locations of long-lived bound water molecules in the binary complex of human dihydrofolate reductase (hDHFR) with methotrexate (MTX) and the ternary complex of hDHFR with MTX and NADPH have been investigated using 15N-resolved, three-dimensional ROESY-HMQC and NOESY-HSQC spectra acquired at 25 degrees C and 8 degrees C. NOEs with NH groups of the protein are detected for five bound water molecules in the binary complex and six bound water molecules in the ternary complex. Inspection of crystal structures of hDHFR reveals that the bound water molecules perform structural and functional roles in the complexes. Two water molecules located outside the active site, WatA and WatB, have similar NOEs in the binary and ternary complexes. These water molecules from multiple hydrogen bonds bridging loops and/or secondary structural elements in crystal structures of hDHFR and so stabilize the tertiary fold of the enzyme. Two water molecules in the active site, WatC and WatD, also have similar NOEs in both complexes. In crystal structures of hDHFR, WatC is involved in MTX binding by forming hydrogen bonds to the ligand and protein, while WatD stabilizes WatC by hydrogen bonding to it and the protein. A third active-site water molecule, WatE, has a markedly stronger NOE in the ternary complex than in the binary complex. Differences in the binding of WatE in the binary and ternary complexes are important for understanding the mechanism of DHFR, since this water molecule is believed to be involved in substrate protonation. Although the increased NOE intensity for WatE could be caused by a change in the position of water molecule, it may also be caused by an increase in its lifetime, since structural fluctuations in the active site are decreased upon cofactor binding. NOEs for one other water molecule, WatF, may be observed in the ternary complex but not the binary complex. WatF forms hydrogen bonds bridging the cofactor and the protein in crystal structures of hDHFR.

  20. Explicit Consideration of Water Molecules to Study Vibrational Circular DICHROÎSM of Monosaccharide's

    Science.gov (United States)

    Moussi, Sofiane; Ouamerali, Ourida

    2014-06-01

    Carbohydrates have multiples roles in biological systems. It has been found that the glycoside bond is fundamentally important in many aspects of chemistry and biology and forms the basis of carbohydrate chemistry. That means the stereochemical information, namely, glycosidic linkages α or β, gives an significant features of the carbohydrate glycosidation position of the glycosylic acceptor. For these reasons, much effort was made for the synthesis and analysis of the glycoside bond. Vibrational circular dichroism VCD has some advantages over conventional electronic circular dichroism (ECD) due to the applicability to all organic molecules and the reliability of ab initio quantum calculation. However, for a molecule with many chiral centers such as carbohydrates, determination of the absolute configuration tends to be difficult because the information from each stereochemical center is mixed and averaged over the spectrum. In the CH stretching region, only two VCD studies on carbohydrates have been reported and spectra--structure correlation, as determined for the glycoside band, remains to be investigated. T. Taniguchi and collaborators report that methyl glycosides exhibit a characteristic VCD peak, the sign of which solely reflects the C-1 absolute configuration. This work is a theoretical contribution to study the behaviour of VCD spectrum's of the monosaccharides when the water molecules are taken explicitly. This study is focused on six different monosaccharides in theirs absolute configuration R and S. We used the method of density functional theory DFT by means of the B3LYP hybrid functional and 6-31G * basis set.

  1. Effects of a Single Water Molecule on the Reaction Barrier of Interstellar CO2 Formation Reaction.

    Science.gov (United States)

    Tachikawa, Hiroto; Kawabata, Hiroshi

    2016-08-25

    The mechanism by which CO2 is formed in the interstellar space remains a mystery. The most likely reaction is collision between CO and OH; however, previous theoretical works have shown that the activation barrier for CO2 formation is high enough to prevent the reaction at the low thermal conditions of space (∼10 K). The effects of single water molecule on the reaction barrier of CO2 formation from reaction between CO and OH have been investigated here by means of ab initio calculation. The barrier height along the lowest-energy pathway in the reaction between CO and OH in the absence of the H2O molecule was calculated to be 2.3 kcal/mol when CCSD(T) energy corrections are combined with the MP2 basis set limit. In the case of the hydrated (H2O-CO-OH) system, the inclusion of a single H2O molecule into the system significantly decreased the barrier height to 0.2 kcal/mol. This suggests that CO2 can be formed when CO and OH react in the presence of H2O, even under thermal conditions as low as 10 K.

  2. Energy deposition model based on electron scattering cross section data from water molecules

    Energy Technology Data Exchange (ETDEWEB)

    Munoz, A; Oiler, J C [Centra de Investigaciones Energeticas, Medioambientales y Tecnologicas (CIEMAT), Avenida Complutense 22, 28040 Madrid (Spain); Blanco, F [Departamento de Fisica Atomica, Molecular y Nuclear, Universidad Complutense de Madrid, Avenida Complutense s.n., 28040 Madrid (Spain); Gorfinkiel, J D [Department of Physiscs and Astronomy, The Open University, Walton Hall, Milton Keynes MK7 6AA (United Kingdom); Limao-Vieira, P [Departamento de Fisica, Universidade Nova de Lisboa, 2829-516 Caparica (Portugal); Maira-Vidal, A; Borge, M J G; Tengblad, O [Instituto de Estructura de la Materia, Consejo Superior de Investigaciones Cientificas (CSIC), Serrano 113-bis, 28006 Madrid, Spam (Spain); Huerga, C; Tellez, M [Hospital Universitario La Paz, paseo de la Castellana 261, 28046 Madrid (Spain); Garcia, G [Instituto de Matematicas y Fisica Fundamental, Consejo Superior de Investigaciones CientifIcas (CSIC), Serrano 113-bis, 28006 Madrid (Spain)], E-mail: g.garcia@imaff.cfmac.csic.es

    2008-10-01

    A complete set of electrons scattering cross sections by water molecules over a broad energy range, from the me V to the Me V ranges, is presented in this study. These data have been obtained by combining experiments and calculations and cover most relevant processes, both elastic and inelastic, which can take place in the considered energy range. A new Monte Carlo simulation programme has been developed using as input parameter these cross sectional data as well as experimental energy loss spectra. The simulation procedure has been applied to obtain electron tracks and energy deposition plots in water when irradiated by a Ru-106 plaque as those used for brachytherapy of ocular tumours. Finally, the low energy electron tracks provided by the present model have been compared with those obtained with other codes available in the literature.

  3. The challenge of integration in the implementation of Zimbabwe’s new water policy: case study of the catchment level institutions surrounding the Pungwe-Mutare water supply project

    Science.gov (United States)

    Tapela, Barbara Nompumelelo

    Integrated water resources management (IWRM) is viewed by policy makers and practitioners as facilitating the achievement of a balance between water resource use and resource protection, and the resolution of water-related conflicts. The IWRM approach has found particular use in the new water policies of Southern African countries such as Zimbabwe, where water scarcity, after the land question, is perceived to be a major threat to political, economic, social, military and environmental security. Ultimately, IWRM is seen as providing a framework towards ensuring broader security at the local, national, regional and global levels. However, the pilot phase implementation of the new water policy in the various regional countries has revealed that although the legal and institutional frameworks have been put in place, the implementation of the IWRM approach has tended to be problematic (J. Latham, 2001; GTZ, 2000; Leestemaker, 2000; Savenige and van der Zaag, 2000; Sithole, 2000). This paper adopts a case study approach and empirically examines the institutional challenges of implementing the IWRM approach in the post-pilot phase of Zimbabwe's new water policy. The focus is mainly on the institutional arrangements surrounding the Pungwe-Mutare Water Supply Project located within the Save Catchment Area in Eastern Zimbabwe. The major findings of the study are that, while there persist some problems associated with the traditional management approach, there have also emerged new challenges to IWRM. These mainly relate to the transaction costs of the water sector reforms, institutional resilience, stakeholder participation, and the achievement of the desired outcomes. There have also been problems emanating from unexpected political developments at the local and national levels, particularly with regard to the government's ;fast track; land resettlement programme. The paper concludes that there is a need for a more rigorous effort towards integrating the management of

  4. Conserved hydrogen bonds and water molecules in MDR HIV-1 protease substrate complexes

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Zhigang [Wayne State Univ., Detroit, MI (United States); Case Western Reserve Univ., Cleveland, OH (United States); Harbor Hospital Baltimore, MD (United States); Wang, Yong [Wayne State Univ., Detroit, MI (United States); Yedidi, Ravikiran S. [Wayne State Univ., Detroit, MI (United States); National Institutes of Health, Bethesda, MD (United States); Dewdney, Tamaria G. [Wayne State Univ., Detroit, MI (United States); Reiter, Samuel J. [Wayne State Univ., Detroit, MI (United States); Brunzelle, Joseph S. [Northwestern Univ. Feinberg School of Medicine, Chicago, IL (United States); Kovari, Iulia A. [Wayne State Univ., Detroit, MI (United States); Kovari, Ladislau C. [Wayne State Univ., Detroit, MI (United States)

    2012-12-19

    Success of highly active antiretroviral therapy (HAART) in anti-HIV therapy is severely compromised by the rapidly developing drug resistance. HIV-1 protease inhibitors, part of HAART, are losing their potency and efficacy in inhibiting the target. Multi-drug resistant (MDR) 769 HIV-1 protease (resistant mutations at residues 10, 36, 46, 54, 62, 63, 71, 82, 84, 90) was selected for the present study to understand the binding to its natural substrates. The nine crystal structures of MDR769 HIV-1 protease substrate hepta-peptide complexes were analyzed in order to reveal the conserved structural elements for the purpose of drug design against MDR HIV-1 protease. Our structural studies demonstrated that highly conserved hydrogen bonds between the protease and substrate peptides, together with the conserved crystallographic water molecules, played a crucial role in the substrate recognition, substrate stabilization and protease stabilization. Additionally, the absence of the key flap-ligand bridging water molecule might imply a different catalytic mechanism of MDR769 HIV-1 protease compared to that of wild type (WT) HIV-1 protease.

  5. Finite-bias electronic transport of molecules in a water solution

    KAUST Repository

    Rungger, Ivan

    2010-06-04

    The effects of water wetting conditions on the transport properties of molecular nanojunctions are investigated theoretically by using a combination of empirical-potential molecular-dynamics and first-principles electronic-transport calculations. These are at the level of the nonequilibrium Green’s-function method implemented for self-interaction corrected density-functional theory. We find that water effectively produces electrostatic gating to the molecular junction with a gating potential determined by the time-averaged water dipole field. Such a field is large for the polar benzene-dithiol molecule, resulting in a transmission spectrum shifted by about 0.6 eV with respect to that of the dry junction. The situation is drastically different for carbon nanotubes (CNTs). In fact, because of their hydrophobic nature the gating is almost negligible so that the average transmission spectrum of wet Au/CNT/Au junctions is essentially the same as that in dry conditions. This suggests that CNTs can be used as molecular interconnects also in water-wet situations, for instance, as tips for scanning tunnel microscopy in solution or in biological sensors.

  6. [Interactions of DNA bases with individual water molecules. Molecular mechanics and quantum mechanics computation results vs. experimental data].

    Science.gov (United States)

    Gonzalez, E; Lino, J; Deriabina, A; Herrera, J N F; Poltev, V I

    2013-01-01

    To elucidate details of the DNA-water interactions we performed the calculations and systemaitic search for minima of interaction energy of the systems consisting of one of DNA bases and one or two water molecules. The results of calculations using two force fields of molecular mechanics (MM) and correlated ab initio method MP2/6-31G(d, p) of quantum mechanics (QM) have been compared with one another and with experimental data. The calculations demonstrated a qualitative agreement between geometry characteristics of the most of local energy minima obtained via different methods. The deepest minima revealed by MM and QM methods correspond to water molecule position between two neighbor hydrophilic centers of the base and to the formation by water molecule of hydrogen bonds with them. Nevertheless, the relative depth of some minima and peculiarities of mutual water-base positions in' these minima depend on the method used. The analysis revealed insignificance of some differences in the results of calculations performed via different methods and the importance of other ones for the description of DNA hydration. The calculations via MM methods enable us to reproduce quantitatively all the experimental data on the enthalpies of complex formation of single water molecule with the set of mono-, di-, and trimethylated bases, as well as on water molecule locations near base hydrophilic atoms in the crystals of DNA duplex fragments, while some of these data cannot be rationalized by QM calculations.

  7. Cation effects on rotational dynamics of anions and water molecules in alkali (Li+, Na+, K+, Cs+) thiocyanate (SCN-) aqueous solutions.

    Science.gov (United States)

    Bian, Hongtao; Chen, Hailong; Zhang, Qiang; Li, Jiebo; Wen, Xiewen; Zhuang, Wei; Zheng, Junrong

    2013-07-03

    Waiting time dependent rotational anisotropies of SCN(-) anions and water molecules in alkali thiocyanate (XSCN, X = Li, Na, K, Cs) aqueous solutions at various concentrations were measured with ultrafast infrared spectroscopy. It was found that cations can significantly affect the reorientational motions of both water molecules and SCN(-) anions. The dynamics are slower in a solution with a smaller cation. The reorientational time constants follow the order of Li(+) > Na(+) > K(+) ~/= Cs(+). The changes of rotational time constants of SCN(-) at various concentrations scale almost linearly with the changes of solution viscosity, but those of water molecules do not. In addition, the concentration-dependent amplitudes of dynamical changes are much more significant in the Li(+) and Na(+) solutions than those in the K(+) and Cs(+) solutions. Further investigations on the systems with the ultrafast vibrational energy exchange method and molecular dynamics simulations provide an explanation for the observations: the observed rotational dynamics are the balanced results of ion clustering and cation/anion/water direct interactions. In all the solutions at high concentrations (>5 M), substantial amounts of ions form clusters. The structural inhomogeneity in the solutions leads to distinct rotational dynamics of water and anions. The strong interactions of Li(+) and Na(+) because of their relatively large charge densities with water molecules and SCN(-) anions, in addition to the likely geometric confinements because of ion clustering, substantially slow down the rotations of SCN(-) anions and water molecules inside the ion clusters. The interactions of K(+) and Cs(+) with water or SCN(-) are much weaker. The rotations of water molecules inside ion clusters of K(+) and Cs(+) solutions are not significantly different from those of other water species so that the experimentally observed rotational relaxation dynamics are only slightly affected by the ion concentrations.

  8. Water solvent effects using continuum and discrete models: The nitromethane molecule, CH3NO2.

    Science.gov (United States)

    Modesto-Costa, Lucas; Uhl, Elmar; Borges, Itamar

    2015-11-15

    The first three valence transitions of the two nitromethane conformers (CH3NO2) are two dark n → π* transitions and a very intense π → π* transition. In this work, these transitions in gas-phase and solvated in water of both conformers were investigated theoretically. The polarizable continuum model (PCM), two conductor-like screening (COSMO) models, and the discrete sequential quantum mechanics/molecular mechanics (S-QM/MM) method were used to describe the solvation effect on the electronic spectra. Time dependent density functional theory (TDDFT), configuration interaction including all single substitutions and perturbed double excitations (CIS(D)), the symmetry-adapted-cluster CI (SAC-CI), the multistate complete active space second order perturbation theory (CASPT2), and the algebraic-diagrammatic construction (ADC(2)) electronic structure methods were used. Gas-phase CASPT2, SAC-CI, and ADC(2) results are in very good agreement with published experimental and theoretical spectra. Among the continuum models, PCM combined either with CASPT2, SAC-CI, or B3LYP provided good agreement with available experimental data. COSMO combined with ADC(2) described the overall trends of the transition energy shifts. The effect of increasing the number of explicit water molecules in the S-QM/MM approach was discussed and the formation of hydrogen bonds was clearly established. By including explicitly 24 water molecules corresponding to the complete first solvation shell in the S-QM/MM approach, the ADC(2) method gives more accurate results as compared to the TDDFT approach and with similar computational demands. The ADC(2) with S-QM/MM model is, therefore, the best compromise for accurate solvent calculations in a polar environment.

  9. Experimental measurements of water molecule binding energies for the second and third solvation shells of [Ca(H2O)n]2+ complexes

    Science.gov (United States)

    Bruzzi, E.; Stace, A. J.

    2017-01-01

    Further understanding of the biological role of the Ca2+ ion in an aqueous environment requires quantitative measurements of both the short- and long-range interactions experienced by the ion in an aqueous medium. Here, we present experimental measurements of binding energies for water molecules occupying the second and, quite possibly, the third solvation shell surrounding a central Ca2+ ion in [Ca(H2O)n]2+ complexes. Results for these large, previously inaccessible, complexes have come from the application of finite heat bath theory to kinetic energy measurements following unimolecular decay. Even at n = 20, the results show water molecules to be more strongly bound to Ca2+ than would be expected just from the presence of an extended network of hydrogen bonds. For n > 10, there is very good agreement between the experimental binding energies and recently published density functional theory calculations. Comparisons are made with similar data recorded for [Ca(NH3)n]2+ and [Ca(CH3OH)n]2+ complexes.

  10. Molecular dynamics simulations of trehalose as a 'dynamic reducer' for solvent water molecules in the hydration shell.

    Science.gov (United States)

    Choi, Youngjin; Cho, Kum Won; Jeong, Karpjoo; Jung, Seunho

    2006-06-12

    Systematic computational work for a series of 13 disaccharides was performed to provide an atomic-level insight of unique biochemical role of the alpha,alpha-(1-->1)-linked glucopyranoside dimer over the other glycosidically linked sugars. Superior osmotic and cryoprotective abilities of trehalose were explained on the basis of conformational and hydration characteristics of the trehalose molecule. Analyses of the hydration number and radial distribution function of solvent water molecules showed that there was very little hydration adjacent to the glycosidic oxygen of trehalose and that the dynamic conformation of trehalose was less flexible than any of the other sugars due to this anisotropic hydration. The remarkable conformational rigidity that allowed trehalose to act as a sugar template was required for stable interactions with hydrogen-bonded water molecules. Trehalose made an average of 2.8 long-lived hydrogen bonds per each MD step, which was much larger than the average of 2.1 for the other sugars. The stable hydrogen-bond network is derived from the formation of long-lived water bridges at the expense of decreasing the dynamics of the water molecules. Evidence for this dynamic reduction of water by trehalose was also established based on each of the lowest translational diffusion coefficients and the lowest intermolecular coulombic energy of the water molecules around trehalose. Overall results indicate that trehalose functions as a 'dynamic reducer' for solvent water molecules based on its anisotropic hydration and conformational rigidity, suggesting that macroscopic solvent properties could be modulated by changes in the type of glycosidic linkages in sugar molecules.

  11. Rotations and vibrations of water molecule inside the fullerene cage: infrared study of H2O@C60

    Science.gov (United States)

    Room, Toomas; Shugai, A.; Nagel, U.; Mamone, S.; Krachmalnicoff, A.; Whitby, R. J.; Levitt, M. H.; Nishida, T.; Murata, Y.; Lei, Xuegong; Li, Yongjun; Turro, N. J.

    2015-03-01

    Water is the second molecule after hydrogen what has been trapped inside the cage of a C60 molecule by the molucular surgery method. We studied isolated water molecule isotopologs H2O, D2O, and HDO in the solid phase at cryogenic temperatures using IR spectroscopy. The water molecule rotation transitions were observed in the THz and vibration-rotation transitions in the mid-IR range. The slow conversion between para and ortho water allowed us to record the time evolution of spectra and to separate ortho and para absorption lines of water. The similarity of the rotation spectrum of caged water to water in the gas phase indicates that water is free to rotate in the C60 cage even at temperature as low as 3 K. However, spectral lines show a splitting of about 0.5 meV what is not compatible with the icosahedral symmetry of C60. Different models (e.g. crystal field effects in solid C60, C60 cage distortions) will be discussed. This work was supported by institutional research funding IUT23-3 of the Estonian Ministry of Education and Research.

  12. [Dynamics of Irreversible Evaporation of a Water-Protein Droplet and a Problem of Structural and Dynamical Experiments with Single Molecules].

    Science.gov (United States)

    Shaitan, K V; Armeev, G A; Shaytan, A K

    2016-01-01

    We discuss the effect of isothermal and adiabatic evaporation of water on the state of a water-protein droplet. The discussed problem is of current importance due to development of techniques to perform single molecule experiments using free electron lasers. In such structure-dynamic experiments the delivery of a sample into the X-ray beam is performed using the microdroplet injector. The time between the injection and delivery is in the order of microseconds. In this paper we developed a specialized variant of all-atom molecular dynamics simulations for the study of irreversible isothermal evaporation of the droplet. Using in silico experiments we determined the parameters of isothermal evaporation of the water-protein droplet with the sodium and chloride ions in the concentration range of 0.3 M at different temperatures. The energy of irreversible evaporation determined from in silico experiments at the initial stages of evaporation virtually coincides with the specific heat of evaporation for water. For the kinetics of irreversible adiabatic evaporation an exact analytical solution was obtained in the limit of high thermal conductivity of the droplet (or up to the droplet size of -100 Å). This analytical solution incorporates parameters that are determined using in silico. experiments on isothermal droplet evaporation. We show that the kinetics of adiabatic evaporation and cooling of the droplet scales with the droplet size. Our estimates of the water-protemi droplet. freezing rate in the adiabatic regime in a vacuum chamber show that additional techniques for stabilizing the temperature inside the droplet should be used in order to study the conformational transitions of the protein in single molecules. Isothermal and quasi-isothermal conditions are most suitable for studying the conformational transitions upon object functioning. However, in this case it is necessary to take into account the effects of dehydration and rapid increase of ionic strength in an

  13. Rate-Enhancing Roles of Water Molecules in Methyltrioxorhenium-Catalyzed Olefin Epoxidation by Hydrogen Peroxide.

    Science.gov (United States)

    Goldsmith, Bryan R; Hwang, Taeho; Seritan, Stefan; Peters, Baron; Scott, Susannah L

    2015-08-01

    Olefin epoxidation catalyzed by methyltrioxorhenium (MTO, CH3ReO3) is strongly accelerated in the presence of H2O. The participation of H2O in each of the elementary steps of the catalytic cycle, involving the formation of the peroxo complexes (CH3ReO2(η(2)-O2), A, and CH3ReO(η(2)-O2)2(H2O), B), as well as in their subsequent epoxidation of cyclohexene, was examined in aqueous acetonitrile. Experimental measurements demonstrate that the epoxidation steps exhibit only weak [H2O] dependence, attributed by DFT calculations to hydrogen bonding between uncoordinated H2O and a peroxo ligand. The primary cause of the observed H2O acceleration is the strong co-catalytic effect of water on the rates at which A and B are regenerated and consequently on the relative abundances of the three interconverting Re-containing species at steady state. Proton transfer from weakly coordinated H2O2 to the oxo ligands of MTO and A, resulting in peroxo complex formation, is directly mediated by solvent H2O molecules. Computed activation parameters and kinetic isotope effects, in combination with proton-inventory experiments, suggest a proton shuttle involving one or (most favorably) two H2O molecules in the key ligand-exchange steps to form A and B from MTO and A, respectively.

  14. Electron impact ionization of water molecules in ice and liquid phases

    Energy Technology Data Exchange (ETDEWEB)

    Joshipura, K N [Department of Physics, Sardar Patel University, Vallabh Vidyanagar-388120 (India); Gangopadhyay, Sumona [Department of Physics, Sardar Patel University, Vallabh Vidyanagar-388120 (India); Limbachiya, C G [P S Science College, Kadi (N.G.) 382 715 (India); Vinodkumar, Minaxi [V P and R P T P Science College, Vallabh Vidyanagar-388 120 (India)

    2007-09-15

    Electron scattering processes in ice or water are known to occur in natural as well as man-made systems. But the processes are difficult to investigate in theory or in laboratory. We present our calculations on total ionization cross section (Q{sub ion}) for collisions of electrons with H{sub 2}O molecules in condensed matter (ice and liquid) forms, at impact energies from ionization threshold to 1000 eV, extendable to about 1 MeV. Our theoretical method determines the total inelastic cross section (Q{sub inel}) of electron impact on H{sub 2}O (ice), by starting with the complex scattering potential partial wave formalism. Reasonable approximations are invoked to project out the ionization cross section of H{sub 2}O molecule in ice (or liquid) form by using the Q{sub inel} as an input. Properties of the condensed phase H{sub 2}O are incorporated together with bulk screening effects in the scattering echanism. Due to medium effects, the present Q{sub ion} are found to be lower than the corresponding values for H{sub 2}O in free or gaseous state. Macroscopic cross sections and electron mean free paths for the bulk medium are also calculated. This study has potential applications in radiation biology as well as chemistry and in planetary science and astrophysics.

  15. Adsorption of ethyl xanthate on ZnS(110) surface in the presence of water molecules: A DFT study

    Energy Technology Data Exchange (ETDEWEB)

    Long, Xianhao [School of Chemistry and Chemical Engineering, Guangxi University, Nanning 530004 (China); Chen, Jianhua, E-mail: jhchen@gxu.edu.cn [School of Chemistry and Chemical Engineering, Guangxi University, Nanning 530004 (China); Guangxi Colleges and University Key Laboratory of Minerals Engineering, 530004 (China); Chen, Ye, E-mail: fby18@126.com [College of Resources and Metallurgy, Guangxi University, Nanning 530004 (China)

    2016-05-01

    Graphical abstract: - Highlights: • Adsorption of water molecules decreases the reactivity of surface Zn atom. • Copper impurities decrease the band gap of ZnS surface. • Copper impurities enhance the adsorption of xanthate on the ZnS surface. • Water molecules have little influence on the properties of Cu-substituted ZnS surface. • The xanthate S atom can interact with the surface S atom of Cu-substituted ZnS surface. - Abstracts: The interaction of collector with the mineral surface plays a very important role in the froth flotation of sphalerite. The adsorptions occurred at the interface between the mineral surface and waters; however most of DFT simulations are performed in vacuum, without consideration of water effect. Semiconductor surface has an obvious proximity effect, which will greatly influence the surface reactivity. To understand the mechanism of xanthate interacting with sphalerite surface in the presence of water molecules, the ethyl xanthate molecule adsorption on un-activated and Cu-activated ZnS(110) surface in the absence and presence of water molecules were performed using the density functional theory (DFT) method. The calculated results show that the adsorption of water molecules dramatically changes the properties of ZnS surface, resulting in decreasing the reactivity of surface Zn atoms with xanthate. Copper activation of ZnS surface changes the surface properties, leading to the totally different adsorption behaviors of xanthate. The presence of waters has little influence on the properties of Cu-activated ZnS surface. The xanthate S atom can interact with the surface S atom of Cu-substituted ZnS surface, which would result in the formation of dixanthogen.

  16. Molecular theories and simulation of ions and polar molecules in water

    CERN Document Server

    Hummer, G; García, A; Hummer, Gerhard; Pratt, Lawrence R.; Garcia, Angel E.

    1998-01-01

    Recent developments in molecular theories and simulation of ions and polar molecules in water are reviewed. The hydration of imidazole and imidazolium solutes is used to exemplify the theoretical issues. The treatment of long-ranged electrostatic interactions in simulations is discussed extensively. It is argued that the Ewald approach is an easy way to get correct hydration free energies in the thermodynamic limit from molecular calculations; and that molecular simulations with Ewald interactions and periodic boundary conditions can also be more efficient than many common alternatives. The Ewald treatment permits a conclusive extrapolation to infinite system size. The picture that emerges from testing of simple models is that the most prominent failings of the simplest theories are associated with solvent proton conformations that lead to non-gaussian fluctuations of electrostatic potentials. Thus, the most favorable cases for the second-order perturbation theories are monoatomic positive ions. For polar and...

  17. Switching of the magnetocaloric effect of Mn(II) glycolate by water molecules.

    Science.gov (United States)

    Chen, Yan-Cong; Guo, Fu-Sheng; Liu, Jun-Liang; Leng, Ji-Dong; Vrábel, Peter; Orendáč, Martin; Prokleška, Jan; Sechovský, Vladimír; Tong, Ming-Liang

    2014-03-10

    The transformation of Mn(II) glycolates (glc) between the three-dimensional coordination polymer [Mn(glc)2]n (1) and discrete mononuclear phase [Mn(glc)2 (H2O)2] (2) can be reversibly switched by water molecules, which dramatically change the magnetocaloric effect (MCE) of Mn(II) glycolates from the maximum of 6.9 J kg(-1)  K(-1) in 1 to 60.3 J kg(-1)  K(-1) in 2. This case example reveals that the effect of magnetic coupling on MCE plays a dominant role over that of other factors such as magnetic density for 3d-type magnetic refrigerants.

  18. Hydration of gelatin molecules in glycerol-water solvent and phase diagram of gelatin organogels.

    Science.gov (United States)

    Sanwlani, Shilpa; Kumar, Pradip; Bohidar, H B

    2011-06-09

    We present a systematic investigation of hydration and gelation of the polypeptide gelatin in water-glycerol mixed solvent (glycerol solutions). Raman spectroscopy results indicated enhancement in water structure in glycerol solutions and the depletion of glycerol density close to hydration sheath of the protein molecule. Gelation concentration (c(g)) was observed to decrease from 1.92 to 1.15% (w/v) while the gelation temperature (T(g)) was observed to increase from 31.4 to 40.7 °C with increase in glycerol concentration. Data on hand established the formation of organogels having interconnected networks, and the universal gelation mechanism could be described through an anomalous percolation model. The viscosity of sol diverged as η ∼ (1 - c(g)/c)(-k) as c(g) was approached from below (c c(g)). It is important to note that values determined for critical exponents k and t were universal; that is, they did not depend on the microscopic details. The measured values were k = 0.38 ± 0.10 and t = 0.92 ± 0.17 whereas the percolation model predicts k = 0.7-1.3 and t = 1.9. Isothermal frequency sweep studies showed power-law dependence of gel storage modulus (G') and loss modulus (G'') on oscillation frequency ω given as G'(ω) ∼ ω(n') and G''(ω) ∼ ω(n''), and consistent with percolation model prediction it was found that n' ≈ n'' ≈ δ ≈ 0.73 close to gelation concentration. We propose a unique 3D phase diagram for the gelatin organogels. Circular dichroism data revealed that the gelatin molecules retained their biological activity in these solvents. Thus, it is shown that the thermomechanical properties of these organogels could be systematically tuned and customized as per application requirement.

  19. Influence of water on the properties of an Au/Mpy/Pd metal/molecule/metal junction

    Directory of Open Access Journals (Sweden)

    Jan Kučera

    2011-07-01

    Full Text Available The geometric and electronic structure of the metal–molecule interface in metal/molecule/metal junctions is of great interest since it affects the functionality of such units in possible nanoelectronic devices. We have investigated the interaction between water and a palladium monolayer of a Au(111/4-mercaptopyridine/Pd junction by means of DFT calculations. A relatively strong bond between water and the palladium monolayer of the Au/Mpy/Pd complex is observed via a one-fold bond between the oxygen atom of the water molecule and a Pd atom. An isolated H2O molecule adsorbs preferentially in a flat-lying geometry on top of a palladium atom that is at the same time also bound to the nitrogen atom of a Mpy molecule of the underlying self-assembled monolayer. The electronic structure of these Pd atoms is considerably modified which is reflected in a reduced local density of states at the Fermi energy. At higher coverages, water can be arranged in a hexagonal ice-like bilayer structure in analogy to water on bulk metal surfaces, but with a much stronger binding which is dominated by O–Pd bonds.

  20. An approach to water molecule dynamics associated with motion of catalytic moiety

    Science.gov (United States)

    Shimahara, Hideto; Sugimori, Kimikazu; Koyimatu, Muhmad; Nagao, Hidemi; Ohkubo, Tadayasu; Kobayashi, Yuji

    2013-02-01

    A water bridge composed of several water molecules between the catalytic moieties, His64 and the zinc-bound solvent, in human carbonic anhydrase II (hCAII) is disrupted when the inhibitor acetazolamide (ACZ) binds to the zinc ion, according to the crystallographic structure of the ACZ-hCAII complex. In this structure, the ACZ methyl group is far (˜10 Å) from the His64. However, this binding causes an 1H NMR chemical shift change (˜1 ppm) in His64 in solution. This suggests two alternative mechanisms: a) the ACZ methyl group may be closer to His64 in the complex in solution, compared to the crystal, or b) the disruption of the water bridge might cause the His64 to move or behave in a different manner. The binding of ACZ to the enzyme in solution was examined by observing the NMR signals of the 13C-labeled ACZ methyl group in the ACZ-hCAII complex. The 13C signals of the free and bound forms were detected. In the bound form, the signal for the acetamide group was pH dependent, whereas the sulfonamide group signal was pH independent. Some 13C-filtered NOE signals were observed, although none of the signals were related to the His64 chemical shift. Based on these observations, we suggest that the position or motion of His64 is associated with disruption of the water bridge in the ACZ-hCAII complex in solution, which could change the 1H chemical shift.

  1. The rise of the mine water level in the area of the former Kohinoor II mine and the influence on the surrounding aquifer systems of abandoned mines in the central part of the North Bohemian Brown Coal Basin

    Directory of Open Access Journals (Sweden)

    Milan Mikoláš

    2011-01-01

    Full Text Available The aim of this article is to evaluate the process of terminating the mine water pumping after the liquidation of the Kohinoor II coal mine, situated in the central part of the North Bohemian Brown Coal Basin (NBB and the subsequent resumption of pumping from the surface after the mine water rise in the area of the former mine to the desired level. We analyzed previously known data, particularly the amount of mine water pumped from the mine area and the surrounding abandoned mines in the past. Further the evaluation of known surrounding abandoned mines aquifer systems, accumulated in the coal seam (underground accumulation of water and the evaluation of the effect of increasing the water level in the Kohinoor II mine, focusing on the enlargement of the central mine aquifers and the evaluation of the effects of changes in the way of pumping on the surrounding coal seam and its mining with continued safe brown coal mining at the nearby Bílina mine, that can be ensured for at least another 25 years.

  2. Occurrence of pesticides and contaminants of emerging concern in surface waters: Influence of surrounding land use and evaluation of sampling methods

    Science.gov (United States)

    Biologically active compounds originating from agricultural, residential, and industrial sources have been detected in surface waters, which have invoked concern of their potential ecological and human health effects. Automated and grab surface water samples, passive water samples - Polar Organic Co...

  3. Small molecule, big difference: the role of water in the crystallization of paclitaxel.

    Science.gov (United States)

    Vella-Zarb, Liana; Baisch, Ulrich; Dinnebier, Robert E

    2013-02-01

    Paclitaxel is an important antineoplastic drug, which is used widely in the treatment of many forms of cancer. The crystal structures of the anhydrous form and the hemihydrate were determined from laboratory X-ray powder diffraction data, whereas the dihydrate was solved from single-crystal synchrotron diffraction data. Intermolecular spaces allow for the inclusion of loosely bound water molecules, which are then lost easily upon heating. All three forms were found to crystallize in the orthorhombic spacegroup P2(1)2(1)2(1), with Z' = 2. The unit cell parameters were found to be a = 9.6530(3) Å, b = 28.1196(8) Å, c = 33.5378(14) Å, and V = 9103.5(5) Å for the anhydrous form (363 K); a = 9.6890(2) Å, b = 28.0760(4) Å, c = 33.6166(8) Å, and V = 9144.7(3) Å(3) for the hemihydrate (333 K); and a = 9.512(6) Å, b = 28.064(16) Å, c = 33.08(2) Å, and V = 8829.0(9) Å(3) for the dihydrate (120 K). Water loss occurs in two steps between 120 K ≤ t ≤ 363 K. The thermal stability of the hydrates and accompanying unit cell changes were observed in situ via temperature-resolved X-ray powder diffraction and thermogravimetric analysis.

  4. Lattice water molecules tuned spin-crossover for an iron(II) complex with thermal hysteresis.

    Science.gov (United States)

    Luo, Yang-Hui; Yang, Li-Jing; Liu, Qing-Ling; Ling, Yang; Wang, Wei; Sun, Bai-Wang

    2014-11-28

    A new iron(II) complex based on the 4,4'-dimethyl-2,2'-bipyridine ligand [Fe(4,4'-dmbpy)3(ClO4)(SCN)·3H2O (1·3H2O)] has been prepared and characterized. Structural studies and Hirshfeld surface analysis for complex 1·3H2O at three different temperatures (300, 240 and 130 K) are described. The UV-vis absorption spectrum of a water-free sample (1) in methanol solution and magnetic susceptibility measurements for solid-state samples 1·3H2O and 1 revealed that the removal of lattice water molecules from complex 1·3H2O changed the magnetic properties from the low-spin state (1·3H2O) to the complete spin-crossover (1) between 350-220 K with a thermal hysteresis of 7 K, and was accompanied by a colour change from brown to red.

  5. A proactive role of water molecules in acceptor recognition by Protein-O-fucosyltransferase 2

    Science.gov (United States)

    Valero-González, Jessika; Leonhard-Melief, Christina; Lira-Navarrete, Erandi; Jiménez-Osés, Gonzalo; Hernández-Ruiz, Cristina; Pallarés, María Carmen; Yruela, Inmaculada; Vasudevan, Deepika; Lostao, Anabel; Corzana, Francisco; Takeuchi, Hideyuki; Haltiwanger, Robert S.; Hurtado-Guerrero, Ramon

    2016-01-01

    Protein O-fucosyltransferase 2 (POFUT2) is an essential enzyme that fucosylates serine/threonine residues of folded thrombospondin type 1 repeats (TSRs). To date, the mechanism by which this enzyme recognizes very dissimilar TSRs remained unclear. By engineering of a fusion protein, we report the crystal structure of Caenorhabditis elegans POFUT2 (CePOFUT2) in complex with GDP and human TSR1 that suggests an inverting mechanism for fucose transfer assisted by a catalytic base, and shows that nearly half of the TSR1 is embraced by CePOFUT2. A small number of direct interactions and a large network of water molecules maintain the complex. Site-directed mutagenesis demonstrates that POFUT2 fucosylates threonine preferentially over serine and relies on folded TSRs containing the minimal consensus sequence CXX(S/T)C. Crystallographic and mutagenesis data together with atomic-level simulations uncover an unprecedented binding mechanism by which POFUT2 promiscuously recognizes the structural fingerprint of poorly homologous TSRs through a dynamic network of water-mediated interactions. PMID:26854667

  6. Practices Surrounding Event Photos

    NARCIS (Netherlands)

    Vyas, Dhaval; Nijholt, Antinus; van der Veer, Gerrit C.; Kotzé, P.; Marsden, G.; Lindgaard, G.; Wesson, J.; Winckler, M.

    Sharing photos through mobile devices has a great potential for creating shared experiences of social events between co-located as well as remote participants. In order to design novel event sharing tools, we need to develop indepth understanding of current practices surrounding these so called

  7. Thermodynamic properties of water in the lattice gas model with consideration of the vibrational motions of molecules

    Science.gov (United States)

    Titov, S. V.; Tovbin, Yu. K.

    2016-11-01

    A molecular model developed earlier for a polar fluid within the lattice gas model is supplemented by considering the vibrational motions of molecules using water as an example. A combination of point dipole and Lennard-Jones potentials from SPC parametrization is chosen as the force field model for the molecule. The main thermodynamic properties of liquid water (density, internal energy, and entropy) are studied as functions of temperature. There is qualitative agreement between the calculation results and the experimental data. Ways of refining the molecular theory are discussed.

  8. Association of Catechin Molecules in Water: Quantitative Binding Study and Complex Structure Analysis.

    Science.gov (United States)

    Ujihara, Tomomi; Hayashi, Nobuyuki

    2016-01-22

    Associations between catechin molecules were investigated by (1)H NMR titration experiments. Eight green tea catechins formed self-assembled dimers in water, and gallate-type catechins had a greater tendency to self-associate than non-gallate-type catechins. All eight catechins also associated as 1:1 heterodimer complexes. Investigation of complex formation of epigallocatechin-3-O-gallate (EGCg) and epigallocatechin (EGC) with the other catechins showed that the affinity between EGCg and 2,3-trans-gallate-type catechins was remarkably high, and the binding affinity of EGCg for ECg was also rather strong. In contrast, the non-gallate-type catechin EGC exhibited generally low binding affinity for other catechins. Structural analyses of the complexes by ROESY experiments and density functional theory calculations demonstrated that the higher binding abilities of gallate-type catechins are due to providing multiple intermolecular interactions that remain effective in an aqueous environment, such as aromatic/aromatic or CH/π interactions.

  9. NO Exchange for a Water Molecule Favorably Changes Iontophoretic Release of Ruthenium Complexes to the Skin

    Directory of Open Access Journals (Sweden)

    Danielle C. A. S. de Santana

    2017-01-01

    Full Text Available Ruthenium (Ru complexes have been studied as promising anticancer agents. Ru nitrosyl complex (Ru-NO is one which acts as a pro-drug for the release of nitric oxide (NO. The Ru-aqueous complex formed by the exchange of NO for a water molecule after NO release could also possess therapeutic effects. This study evaluates the influence of iontophoresis on enhancing the skin penetration of Ru-NO and Ru-aqueous and assesses its applicability as a tool in treating diverse skin diseases. Passive and iontophoretic (0.5 mA·cm−2 skin permeation of the complexes were performed for 4 h. The amount of Ru and NO in the stratum corneum (SC, viable epidermis (VE, and receptor solution was quantified while the influence of iontophoresis and irradiation on NO release from Ru-NO complex was also evaluated. Iontophoresis increased the amount of Ru-NO and Ru-aqueous recovered from the receptor solution by 15 and 400 times, respectively, as compared to passive permeation. Iontophoresis produced a higher accumulation of Ru-aqueous in the skin layers as compared to Ru-NO. At least 50% of Ru-NO penetrated the SC was stable after 4 h. The presence of Ru-NO in this skin layer suggests that further controlled release of NO can be achieved by photo-stimulation after iontophoresis.

  10. The δ18O of Atmospheric Water Vapour is Recorded in the Oxygen Isotope Ratios of Leaf water and Organic Molecules at High Relative Humidity

    Science.gov (United States)

    Lehmann, M. M.; Goldsmith, G. R.; Schmid, L.; Siegwolf, R. T.; Gessler, A.; Saurer, M.

    2016-12-01

    The oxygen stable isotope ratios (δ18O) of water and organic molecules in plants hold information about plant physiology, ecohydrology, and environmental conditions. For instance, the δ18O ratio of leaf water reflects both the δ18O ratios of water in the soil and in the atmosphere. This water, which is incorporated into organic molecules at the time of synthesis, thus serves to record the environment in which the plant was growing. However, how δ18O of atmospheric water vapour affects the δ18O ratio of organic molecules remains poorly understood. In order to investigate the effects of fog and rain (e.g. high atmospheric water availability) on δ18O ratios of leaf water and organic molecules, we exposed oak tree saplings (Quercus robur) in wet and dry soil treatments to 18O-depleted water vapour at ca. 90% relative humidity for 5 h. We harvested plant material over 24 h to trace the movement of the isotopic label in water and organics throughout the plant from the leaves to the stem. The atmospheric water vapour caused a strong 18O-depletion in leaf and xylem water, as well as in leaf carbohydrates, with the most negative ratios observed at the end of the fogging. Moreover, the label was clearly observed in twig and stem phloem carbohydrates following a short delay. A detailed compound-specific isotope analysis of the leaf carbohydrates revealed that the label caused an 18O-depletion in fructose, glucose, and sucrose. Quercitol, an oak-specific alditol, did not show 18O-depletion. Clear soil moisture treatment effects were only observed for twig phloem carbohydrates, with a stronger 18O-depletion in wet plants than in dry plants, suggesting retarded leaf-to-phloem sugar export in trees under drought. We demonstrate that labelling with 18O-depleted water is a potential tool to trace the movement and incorporation of oxygen stable isotopes in plants. We clearly show that changes in δ18O of atmospheric water vapour are quickly imprinted on leaf water and

  11. Water drives peptide conformational transitions

    CERN Document Server

    Nerukh, Dmitry

    2011-01-01

    Transitions between metastable conformations of a dipeptide are investigated using classical molecular dynamics simulation with explicit water molecules. The distribution of the surrounding water at different moments before the transitions and the dynamical correlations of water with the peptide's configurational motions indicate that water is the main driving force of the conformational changes.

  12. 地下水封储油库围岩稳定性数值分析%Numerical analysis on the stability of surrounding rock for underground water-sealing oil storage in rock caverns

    Institute of Scientific and Technical Information of China (English)

    胡谋鹏; 粱久正; 许杰

    2013-01-01

    An underground water-sealing oil storage in rock caverns in Liaoning Province follows a low level of ground stress in the low-stress area. After its excavation, surrounding rock deformation and fracture are controlled under the combination between single structure plane and multi-group structure plane. Therefore, it is required to first analyze whether the surrounding rock suffer stress problems or structure plane problems and equivalent to value selection of surrounding rock parameters on the importance. Geological strength index (GSI) proposed by Hoek and Brown are based on rock quality evaluation. It can reduce subjectivity in determining the shear strength indicator to define rock mass mechanics parameters by the empirical formula. The underground water-sealed oil storage in rock caverns in Liaoning Province is taken as the object of study. Using the surrounding rock parameter value selection method based on GSI system as well as FLAC3D software, numerical analysis on the surrounding rock stability is conducted and its results are interpreted based on displacement criteria and stress criterion to determine the surrounding rock stability, thus having a guiding significance in engineering practice.%辽宁某地下水封储油硐库地应力水平不高,属于低应力区,开挖后围岩变形破坏受单一结构面和多组结构面的组合控制,因此首先需要分析围岩属于应力型问题还是属于结构面型问题,其重要性等同于围岩参数取值的重要性.Hoek和Brown提出的地质强度指标(GSI)法基于岩体质量评价,应用经验公式确定岩体力学参数,可以一定程度上减少确定抗剪强度指标过程中的主观成分.以辽宁某地下水封储油库工程储油硐室为研究对象,采用基于GSI系统的围岩参数取值方法,借助FLAC3D软件对围岩稳定性进行数值分析,利用位移判据和应力判据对数值分析结果进行解释,进而判断围岩的稳定性,对工程实践具有一定的指导意义.

  13. Properties of ultrathin cholesterol and phospholipid layers surrounding silicon-carbide nanotube: MD simulations.

    Science.gov (United States)

    Raczyński, Przemysław; Raczyńska, Violetta; Górny, Krzysztof; Gburski, Zygmunt

    2015-08-15

    Computer simulation technique was used to study the dynamics of cholesterol and POPC phospholipid molecules forming a thin layer on the surface of the carbon and silicon-carbide nanotubes. Each nanotube was surrounded by an ultra-thin film formed by n lipid molecules, where n varies from 15 to 50. All studies were done for five temperatures, including physiological one (T=260, 285, 310, 335 and 360K). The influence of a nanotube on the dynamics of cholesterol or phospholipid molecules in a layer is presented and discussed. The water is ubiquitous in all biological milieus, where the cholesterol or lipids occur. Thus, simulations were performed in a water environment. Moreover, to show different behavior of lipids in systems with water the results were compared with the samples without it. The dynamical and structural observables, such as the mean square displacement, diffusion coefficient, radial distribution function, and activation energy were calculated to qualitatively investigate the behavior of cholesterol and phospholipid molecules in the layers. We observed remarkable differences between the cholesterol dynamics depending whether the ultrathin film surrounds carbon or silicon-carbide nanotube and whether the water environment appeared. Copyright © 2015 Elsevier Inc. All rights reserved.

  14. Origins of Protons in C-H Bond Insertion Products of Phenols: Proton-Self-Sufficient Function via Water Molecules.

    Science.gov (United States)

    Luo, Zhoujie; Gao, Ya; Zhu, Tong; Zhang, John Zenghui; Xia, Fei

    2017-08-31

    Water molecules can serve as proton shuttles for proton transfer in the C-H bond insertion reactions catalyzed by transition metal complexes. Recently, the control experiments performed for C-H bond insertion of phenol and anisol by gold carbenes show that large discrepancy exists in the yields of hydrogenated and deuterated products. Thus, we conducted a detailed theoretical analysis on the function of water molecules in the C-H bond insertion reactions. The comparison of calculated results and control experiments indicates that the solution water molecules play a crucial role of proton shuttle in C-H bond insertion. In particular, it was found that the hydroxyl groups in phenols were capable of donating protons via water shuttles for the production of C-H products, which had a substantial influence on the yields of inserted products. The hydroxyl groups instead of C-H bonds in phenols function like "proton reservoirs" in the C-H bond insertion, which we call the "proton self-sufficient" (PSS) function of phenol. The PSS function of phenol indicates that the substrates with and without proton reservoirs will lead to different C-H bond insertion products.

  15. Degradation of Bacterial Quorum Sensing Signaling Molecules by the Microscopic Yeast Trichosporon loubieri Isolated from Tropical Wetland Waters

    Directory of Open Access Journals (Sweden)

    Cheng-Siang Wong

    2013-09-01

    Full Text Available Proteobacteria produce N-acylhomoserine lactones as signaling molecules, which will bind to their cognate receptor and activate quorum sensing-mediated phenotypes in a population-dependent manner. Although quorum sensing signaling molecules can be degraded by bacteria or fungi, there is no reported work on the degradation of such molecules by basidiomycetous yeast. By using a minimal growth medium containing N-3-oxohexanoylhomoserine lactone as the sole source of carbon, a wetland water sample from Malaysia was enriched for microbial strains that can degrade N-acylhomoserine lactones, and consequently, a basidiomycetous yeast strain WW1C was isolated. Morphological phenotype and molecular analyses confirmed that WW1C was a strain of Trichosporon loubieri. We showed that WW1C degraded AHLs with N-acyl side chains ranging from 4 to 10 carbons in length, with or without oxo group substitutions at the C3 position. Re-lactonisation bioassays revealed that WW1C degraded AHLs via a lactonase activity. To the best of our knowledge, this is the first report of degradation of N-acyl-homoserine lactones and utilization of N-3-oxohexanoylhomoserine as carbon and nitrogen source for growth by basidiomycetous yeast from tropical wetland water; and the degradation of bacterial quorum sensing molecules by an eukaryotic yeast.

  16. The comparative uptake and interaction of several radionuclides in the trophic levels surrounding the Los Alamos Meson Physics Facility (LAMPF) waste water ponds

    Energy Technology Data Exchange (ETDEWEB)

    Brooks, G.H. Jr.

    1989-08-01

    A study was undertaken to examine the uptake, distribution, and interaction of five activation products (Co-57, Be-7, Cs-134, Rb-83, and Mn-54) within the biotic and abiotic components surrounding the waste treatment lagoons of the Los Alamos Meson Physics Facility (LAMPF). The study attempted to ascertain where, and what specific interactions were taking place among the isotopes and the biotic/abiotic components. A statistical approach, utilizing Multivariate Analysis of Variance (MANOVA), was conducted testing the radioisotopic concentrations by (1) the trophic levels (TROPLVL) in each position sampled on the grid, (2) where sampled on the grid (TRAN), (3) where sampled with-in each grid line (PLOT), and (4) the side with which sampled (SIDE). This provided both the dependent and independent variables that would be tested. The Null Hypothesis (Ho) tested the difference in the mean values of the isotopes within/between each of the four independent variables. The Rb-83 statistic indicated an accumulation within the TRAN and PLOT variables within the sampled area. The Co-57 test statistic provided a value which indicated that accumulation of this isotope within TROPLVL was taking place. Mn-54 test values indicated that accumulation was also taking place at the higher trophic levels within the PLOT, TRAN, and SIDE positions. Cs-134 was found to accumulate to third level in this trophic level structure (TROPLVL-(vegetation)), and then decrease from there. The Be-7 component provided no variance from known compartmental transfers. 210 refs., 17 figs., 4 tabs.

  17. Relativistic theory of incoherent scattering of a photon by water, hydrogen cyanide, glucose, protein molecules

    Science.gov (United States)

    Grimm, Shu-Ya Lisa

    We have developed a general method to calculate the incoherent scattering cross section for complex molecules for photon energy ranging from 1 keV to 130 keV. Within this energy range the binding energy of an electron in a biosystem is comparable to the energy of the incident photon, thus we need to take into account the effect of binding energy in calculations of the total scattering cross section. Also the energy acquired by the scattered electron is in the high energy range, and therefore we are required to use relativistic treatment in our calculations. In our Theory we show the derivation of incoherent scattering function. The calculation of the incoherent scattering function involves matrix elements between two molecular wave functions. With Sharma's analytical formula we are able to expand one of the wave functions to the center of the other wave function, enabling us to perform the calculation of incoherent scattering function for molecules which require multi-center integrals. We explain briefly how one obtains the wave function of a molecule in the Hartree-Fock self-consistent field approximation. Since there are no available molecular wave functions for large molecules such as glucose and Gly-Pro-Pro sequence protein (which are important molecules in biosystems) we develop and use the molecular wave functions using the overlap effect only for large molecules. We further apply the calculated incoherent scattering function to calculate the total incoherent scattering cross section for a molecule. We perform the calculations of incoherent scattering function and total incoherent scattering cross sections for H2O,/ HCN, Glucose, and Gly-Pro-Pro protein molecules. For H2O,/ HCN molecules we calculate the incoherent scattering function using both Hartree-Fock (HF) self-consistent field wave functions and overlap- effect-only wave functions. We further apply these two calculated incoherent scattering functions obtained by Hartree-Fock (HF) self-consistent field

  18. Self-assembly of neuroprotective carbazolium based small molecules at octane/water interface: A simulation investigation

    Science.gov (United States)

    Zolghadr, Amin Reza; Heydari Dokoohaki, Maryam

    2016-11-01

    The self-assembly of dibromocarbazole based small molecule (P7C3) and its analogues is studied at the octane/water interface by using molecular dynamics simulations. P7C3 protects newborn neurons from apoptotic cell death and enhances neurogenesis. The bromines on the carbazole appear particularly important, as the derivatives with dichloro and parent carbazole did not appear active at the concentrations tested. We are mainly focused on the question that why is dibromocarbazole derivative an effective neuroprotective drug, but not dichlorocarbazole or parent carbazole? It was found that P7C3 and P7C3-Cl were concentrated in the interfacial region, whereas the parent carbazole derivative were distributed throughout the water phase. The diffusion of P7C3 molecules in the interfacial region are higher than P7C3-Cl. This approach could use by experimentalist to evaluate the permeability of drug candidates prior to their synthesis.

  19. (e,3e) and (e,3-1e) differential cross sections for the double ionization of water molecule

    Energy Technology Data Exchange (ETDEWEB)

    Mansouri, A. [Laboratoire de Physique quantique et systemes dynamiques, Departement de Physique, Faculte des Sciences Universite Ferhat Abbas, Setif 19000 (Algeria); Dal Cappello, C., E-mail: cappello@univ-metz.f [Universite Paul Verlaine-Metz, Laboratoire de Physique Moleculaire et des Collisions, ICPMB (FR 2843), Institut de Physique, 1 rue Arago, 57078 Metz Cedex 3 (France); Kada, I. [Laboratoire de Physique quantique et systemes dynamiques, Departement de Physique, Faculte des Sciences Universite Ferhat Abbas, Setif 19000 (Algeria); Champion, C. [Universite Paul Verlaine-Metz, Laboratoire de Physique Moleculaire et des Collisions, ICPMB (FR 2843), Institut de Physique, 1 rue Arago, 57078 Metz Cedex 3 (France); Roy, A.C. [School of Mathematical Sciences, Ramakrishna Mission Vivekananda University, Belur Math 711202, West Bengal (India)

    2009-08-24

    We report new results for differential cross sections for the double ionization of water molecule by 1 keV electron impact. The present calculation is based on the first Born approximation. We describe the water molecule by a single centre wave function of Moccia. For the final state, an approximation of the well-known 3C wave function is used. An extensive study has been made by varying the angles of detection and the energies of each ejected electron. We have investigated the double ionization of each molecular state (1b{sub 1}, 3a{sub 1}, 1b{sub 2} and 2a{sub 1}) and identified the mechanisms of this process.

  20. Small-scale modelling of the physiochemical impacts of CO2 leaked from sub-seabed reservoirs or pipelines within the North Sea and surrounding waters.

    Science.gov (United States)

    Dewar, Marius; Wei, Wei; McNeil, David; Chen, Baixin

    2013-08-30

    A two-fluid, small scale numerical ocean model was developed to simulate plume dynamics and increases in water acidity due to leakages of CO2 from potential sub-seabed reservoirs erupting, or pipeline breaching into the North Sea. The location of a leak of such magnitude is unpredictable; therefore, multiple scenarios are modelled with the physiochemical impact measured in terms of the movement and dissolution of the leaked CO2. A correlation for the drag coefficient of bubbles/droplets free rising in seawater is presented and a sub-model to predict the initial bubble/droplet size forming on the seafloor is proposed. With the case studies investigated, the leaked bubbles/droplets fully dissolve before reaching the water surface, where the solution will be dispersed into the larger scale ocean waters. The tools developed can be extended to various locations to model the sudden eruption, which is vital in determining the fate of the CO2 within the local waters.

  1. Porosity and Permeability Development of the Deep-Water Late-Oligocene Carbonate Debris Reservoir in the Surroundings of the Paternoster Platform, South Makassar Basin, Indonesia

    Directory of Open Access Journals (Sweden)

    Gadjah E. Pireno

    2015-12-01

    Full Text Available The discovery of gas within the carbonate debris reservoir of the late Oligocene Berai formation near the Paternoster Platform, South Makassar Basin, is a new exploration play in Indonesia. The carbonate was deposited in a deep-water environment and is a good example of a less well known carbonate play type. The carbonate debris reservoir in this area consists of re-deposited carbonate, originally located on a large carbonate platform that has been eroded, abraded and transported to the deep-water sub-basin. The limestone clasts range from pebble-size to boulders within a matrix of micrite and fine abraded bioclasts. This carbonate debris can be divided into clast-supported facies and matrix-supported facies. The matrix-supported facies have much better porosity and permeability than the clast-supported facies. Porosity in both the transported clasts and the matrix is generally mouldic and vuggy, resulting mostly from dissolution of foraminifera and other bioclastics after transportation. In the matrix intercrystal porosity has developed. The porosity and permeability development of this deep-water carbonate debris was controlled by a deep-burial diagenetic process contributed by the bathyal shales de-watering from the Lower Berai shales beneath the carbonate reservoir and the Lower Warukin shales above the carbonate reservoir during the burial process.

  2. Different catalytic effects of a single water molecule: the gas-phase reaction of formic acid with hydroxyl radical in water vapor.

    Science.gov (United States)

    Anglada, Josep M; Gonzalez, Javier

    2009-12-07

    The effect of a single water molecule on the reaction mechanism of the gas-phase reaction between formic acid and the hydroxyl radical was investigated with high-level quantum mechanical calculations using DFT-B3LYP, MP2 and CCSD(T) theoretical approaches in concert with the 6-311+G(2df,2p) and aug-cc-pVTZ basis sets. The reaction between HCOOH and HO has a very complex mechanism involving a proton-coupled electron transfer process (pcet), two hydrogen-atom transfer reactions (hat) and a double proton transfer process (dpt). The hydroxyl radical predominantly abstracts the acidic hydrogen of formic acid through a pcet mechanism. A single water molecule affects each one of these reaction mechanisms in different ways, depending on the way the water interacts. Very interesting is also the fact that our calculations predict that the participation of a single water molecule results in the abstraction of the formyl hydrogen of formic acid through a hydrogen atom transfer process (hat).

  3. Genetic relatedness among tdh+ and trh+ Vibrio parahaemolyticus cultured from Gulf of Mexico oysters (Crassostrea virginica) and surrounding water and sediment.

    Science.gov (United States)

    Johnson, C N; Flowers, A R; Young, V C; Gonzalez-Escalona, N; DePaola, A; Noriea, N F; Grimes, D J

    2009-04-01

    Pathogenic Vibrio parahaemolyticus (Vp) (tdh(+)/trh(+)) represent a small percentage of environmental Vp populations, and very little is known about this subpopulation. Repetitive extragenic palindromic PCR and multilocus sequence analysis revealed heterogeneity among 41 Vp containing thermostable direct hemolysin (tdh) and tdh-related hemolysin (trh) that were isolated from Mississippi coastal environments from October 2006 to April 2007. There was no source-specific sequestering in oysters, water, or sediment.

  4. Water-COOH Composite Structure with Enhanced Hydrophobicity Formed by Water Molecules Embedded into Carboxyl-Terminated Self-Assembled Monolayers.

    Science.gov (United States)

    Guo, Pan; Tu, Yusong; Yang, Jinrong; Wang, Chunlei; Sheng, Nan; Fang, Haiping

    2015-10-30

    By combining molecular dynamics simulations and quantum mechanics calculations, we show the formation of a composite structure composed of embedded water molecules and the COOH matrix on carboxyl-terminated self-assembled monolayers (COOH SAMs) with appropriate packing densities. This composite structure with an integrated hydrogen bond network inside reduces the hydrogen bonds with the water above. This explains the seeming contradiction on the stability of the surface water on COOH SAMs observed in experiments. The existence of the composite structure at appropriate packing densities results in the two-step distribution of contact angles of water droplets on COOH SAMs, around 0° and 35°, which compares favorably to the experimental measurements of contact angles collected from forty research articles over the past 25 years. These findings provide a molecular-level understanding of water on surfaces (including surfaces on biomolecules) with hydrophilic functional groups.

  5. Water-COOH Composite Structure with Enhanced Hydrophobicity Formed by Water Molecules Embedded into Carboxyl-Terminated Self-Assembled Monolayers

    Science.gov (United States)

    Guo, Pan; Tu, Yusong; Yang, Jinrong; Wang, Chunlei; Sheng, Nan; Fang, Haiping

    2015-10-01

    By combining molecular dynamics simulations and quantum mechanics calculations, we show the formation of a composite structure composed of embedded water molecules and the COOH matrix on carboxyl-terminated self-assembled monolayers (COOH SAMs) with appropriate packing densities. This composite structure with an integrated hydrogen bond network inside reduces the hydrogen bonds with the water above. This explains the seeming contradiction on the stability of the surface water on COOH SAMs observed in experiments. The existence of the composite structure at appropriate packing densities results in the two-step distribution of contact angles of water droplets on COOH SAMs, around 0° and 35°, which compares favorably to the experimental measurements of contact angles collected from forty research articles over the past 25 years. These findings provide a molecular-level understanding of water on surfaces (including surfaces on biomolecules) with hydrophilic functional groups.

  6. Detection of spatial fluctuations of non-point source fecal pollution in coral reef surrounding waters in southwestern Puerto Rico using PCR-based assays.

    Science.gov (United States)

    Bonkosky, M; Hernández-Delgado, E A; Sandoz, B; Robledo, I E; Norat-Ramírez, J; Mattei, H

    2009-01-01

    Human fecal contamination of coral reefs is a major cause of concern. Conventional methods used to monitor microbial water quality cannot be used to discriminate between different fecal pollution sources. Fecal coliforms, enterococci, and human-specific Bacteroides (HF183, HF134), general Bacteroides-Prevotella (GB32), and Clostridium coccoides group (CP) 16S rDNA PCR assays were used to test for the presence of non-point source fecal contamination across the southwestern Puerto Rico shelf. Inshore waters were highly turbid, consistently receiving fecal pollution from variable sources, and showing the highest frequency of positive molecular marker signals. Signals were also detected at offshore waters in compliance with existing microbiological quality regulations. Phylogenetic analysis showed that most isolates were of human fecal origin. The geographic extent of non-point source fecal pollution was large and impacted extensive coral reef systems. This could have deleterious long-term impacts on public health, local fisheries and in tourism potential if not adequately addressed.

  7. Effects of water molecules on the chemical stability of MAGeI3 perovskite explored from a theoretical viewpoint.

    Science.gov (United States)

    Sun, Ping-Ping; Chi, Wei-Jie; Li, Ze-Sheng

    2016-09-21

    The stability of perovskite in humid environments is one of the biggest obstacles for its potential applications in light harvesting and electroluminescent displays. Understanding the detailed degradation mechanism of MAGeI3 in moisture is a critical way to explore the practicability of MAGeI3 perovskite. In this study, we report a quantitative and systematic investigation of MAGeI3 degradation processes by exploring the effects of H2O molecules on the structural and electronic properties of the most stable MAGeI3(101) surface under various simulated environmental conditions with different water coverage based on first-principles calculations. The results show that H2O molecules can easily diffuse into the inner side of the perovskite and gradually corrode the structure as the number of H2O molecules increases. As a result of the interactions between perovskite and H2O molecules, a hydrated intermediate will be generated as the first step in the degradation mechanism; the perovskite will further decompose to HI and GeI2. In terms of one MAGeI3 molecule, it will be dissociated completely to GeI2 as a result of hydrolysis reactions with a minimum of 4H2O molecules. In addition, the degradation of the perovskite will also affect the electronic structure, causing a decrease in optical absorption across the visible region of the spectrum and a distinct deformation change in the crystal structure of the material. These findings further illustrate the degradation of the hydrolysis process of MAGeI3 perovskite in humid environments, which should be helpful to inspire experimentalists to take action to prolong the lifetimes of perovskite solar cells to achieve high conversion efficiency in their applications.

  8. Dissociation of water molecules upon keV H+- and Heq+-induced ionization

    NARCIS (Netherlands)

    Alvarado, F; Hoekstra, R; Schlatholter, T

    2005-01-01

    The interaction of keV H+, He+ and He2+, ions with gas-phase H2O molecules leads to formation of H2Oq+ ions which subsequently can undergo dissociation into various fragment species. From coincident determination of the fragmention kinetic energies, kinetic energy releases (KER) for the different di

  9. Structure and dynamics of water and lipid molecules in charged anionic DMPG lipid bilayer membranes

    DEFF Research Database (Denmark)

    Rønnest, A. K.; Peters, Günther H.J.; Hansen, Flemming Yssing

    2016-01-01

    in the gel phase and 17.5 molecules in the fluid phase, considerably smaller than inferred experimentally for 1,2-dimyristoyl-sn-glycero-3-phosphorylcholine (DMPC) membranes but comparable to the number inferred for 1,2-dilauroyl-sn-glycero-3-phosphoethanolamine (DLPE) membranes. Some of the properties...

  10. A theoretical model investigation of peptide bond formation involving two water molecules in ribosome supports the two-step and eight membered ring mechanism

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Qiang [School of Chemistry & Chemical Engineering, Shandong University, Jinan 250100 (China); Gao, Jun, E-mail: gaojun@sdu.edu.cn [Agricultural Bioinformatics Key Laboratory of Hubei Province, College of Informatics, Huazhong Agricultural University, Wuhan 430070 (China); School of Chemistry & Chemical Engineering, Shandong University, Jinan 250100 (China); Zhang, Dongju; Liu, Chengbu [School of Chemistry & Chemical Engineering, Shandong University, Jinan 250100 (China)

    2015-04-01

    Highlights: • We theoretical studied peptide bond formation reaction mechanism with two water molecules. • The first water molecule can decrease the reaction barriers by forming hydrogen bonds. • The water molecule mediated three-proton transfer mechanism is the favorable mechanism. • Our calculation supports the two-step and eight membered ring mechanism. - Abstract: The ribosome is the macromolecular machine that catalyzes protein synthesis. The kinetic isotope effect analysis reported by Strobel group supports the two-step mechanism. However, the destination of the proton originating from the nucleophilic amine is uncertain. A computational simulation of different mechanisms including water molecules is carried out using the same reaction model and theoretical level. Formation the tetrahedral intermediate with proton transfer from nucleophilic nitrogen, is the rate-limiting step when two water molecules participate in peptide bond formation. The first water molecule forming hydrogen bonds with O9′ and H15′ in the A site can decrease the reaction barriers. Combined with results of the solvent isotope effects analysis, we conclude that the three-proton transfer mechanism in which water molecule mediate the proton shuttle between amino and carbon oxygen in rate-limiting step is the favorable mechanism. Our results will shield light on a better understand the reaction mechanism of ribosome.

  11. Natural radioactivity levels in soils, rocks and water at a mining concession of Perseus gold mine and surrounding towns in Central Region of Ghana.

    Science.gov (United States)

    Faanu, A; Adukpo, O K; Tettey-Larbi, L; Lawluvi, H; Kpeglo, D O; Darko, E O; Emi-Reynolds, G; Awudu, R A; Kansaana, C; Amoah, P A; Efa, A O; Ibrahim, A D; Agyeman, B; Kpodzro, R; Agyeman, L

    2016-01-01

    Levels of naturally occurring radioactive materials prior to processing of gold ore within and around the new eastern concession area of Perseus Mining (Ghana) Limited were carried out to ascertain the baseline radioactivity levels. The study was based on situ measurements of external gamma dose rate at 1 m above ground level as well as laboratory analysis by direct gamma spectrometry to quantify the radionuclides of interest namely; (238)U, (232)Th and (40)K in soil, rock, ore samples and gross alpha/beta analysis in water samples. The average absorbed dose rate in air at 1 m above sampling point using a radiation survey metre was determined to be 0.08 ± 0.02 μGyh(-1) with a corresponding average annual effective dose calculated to be 0.093 ± 0.028 mSv. The average activity concentrations of (238)U, (232)Th, and (40)K in the soil, rock, and ore samples were 65.1 ± 2.2, 71.8 ± 2.2 and 1168.3 Bqkg(-1) respectively resulting in an average annual effective dose of 0.91 ± 0.32 mSv. The average Radium equivalent activity value was 257.8 ± 62.4 Bqkg(-1) in the range of 136.6-340.2 Bqkg(-1). The average values of external and internal indices were 0.7 ± 0.2 and 0.9 ± 0.2 respectively. The average gross alpha and gross beta activity concentrations in the water samples were determined to be 0.0032 ± 0.0024 and 0.0338 ± 0.0083 Bql(-1) respectively. The total annual effective dose from the pathways considered for this study (gamma ray from the soil, rock and ore samples as well as doses determined from the gross alpha/beta activity concentration in water samples) was calculated to be 0.918 mSv. The results obtained in this study shows that the radiation levels are within the natural background radiation levels found in literature and compare well with similar studies for other countries and the total annual effective dose is below the ICRP recommended level of 1 mSv for public exposure control.

  12. SET7/9 Catalytic Mutants Reveal the Role of Active Site Water Molecules in Lysine Multiple Methylation

    Energy Technology Data Exchange (ETDEWEB)

    Del Rizzo, Paul A.; Couture, Jean-François; Dirk, Lynnette M.A.; Strunk, Bethany S.; Roiko, Marijo S.; Brunzelle, Joseph S.; Houtz, Robert L.; Trievel, Raymond C. (Michigan); (NWU); (Kentucky)

    2010-11-15

    SET domain lysine methyltransferases (KMTs) methylate specific lysine residues in histone and non-histone substrates. These enzymes also display product specificity by catalyzing distinct degrees of methylation of the lysine {epsilon}-amino group. To elucidate the molecular mechanism underlying this specificity, we have characterized the Y245A and Y305F mutants of the human KMT SET7/9 (also known as KMT7) that alter its product specificity from a monomethyltransferase to a di- and a trimethyltransferase, respectively. Crystal structures of these mutants in complex with peptides bearing unmodified, mono-, di-, and trimethylated lysines illustrate the roles of active site water molecules in aligning the lysine {epsilon}-amino group for methyl transfer with S-adenosylmethionine. Displacement or dissociation of these solvent molecules enlarges the diameter of the active site, accommodating the increasing size of the methylated {epsilon}-amino group during successive methyl transfer reactions. Together, these results furnish new insights into the roles of active site water molecules in modulating lysine multiple methylation by SET domain KMTs and provide the first molecular snapshots of the mono-, di-, and trimethyl transfer reactions catalyzed by these enzymes.

  13. sup 2 D NMR study of the dynamics of bound water molecules in dipalmitoyl-phosphatidylcholine-D sub 2 O system at a low water content

    CERN Document Server

    Takahashi, A; Takizawa, T

    2003-01-01

    We found two doublet signals A and B in sup 2 D-NMR of dipalmitoyl-phosphatidylcholine-D sub 2 O system at a low water content below the temperature of the onset of the main phase transition, i.e. in the beta'-crystalline (L subbeta sub ') phase. The splitting of each doublet becomes minimum at the onset of the transition. The signal A decreases in intensity with a slight increase of its splitting as the temperature increases further, accompanying the marked growth of the signal B in its intensity and splitting. These features of two doublets in the L subbeta sub ' phase and at higher temperatures have never been noticed. The signals A and B were ascribed to the tightly bound water and the loosely bound water, respectively. These assignments were confirmed by the theoretical calculations of the splitting of the doublet A for all possible number of the tightly bound water molecules. (author)

  14. Hydrogen migration within a water molecule: formation of HD+ upon irradiation of HOD with intense, ultrashort laser pulses

    Science.gov (United States)

    Mathur, Deepak; Dharmadhikari, Aditya K.; Dharmadhikari, Jayashree A.; Vasa, Parinda

    2017-08-01

    We have carried out velocity map imaging experiments on HOD molecules irradiated by 10 fs long pulses of intense (˜1 PW cm-2) laser light (800 nm). We have detected HD+ ions as a signature of unimolecular hydrogen migration within the water molecule; ion momentum maps measured at different laser polarizations yield evidence that such hydrogen migration occurs on ultrafast timescales. We have been able to utilize the momentum maps to deduce that (i) the HD+ ion that is formed is vibrationally excited, and (ii) that the electronic state of the precursor HOD2+ dication has an essentially linear geometrical structure with elongated O-H and O-D bonds. Our results are in agreement with expectations from ab initio quantum chemical computations of potential energy surfaces of the lowest-energy states of HOD, HOD+ and HOD2+.

  15. Charge-specific size-dependent separation of water-soluble organic molecules by fluorinated nanoporous networks

    Science.gov (United States)

    Byun, Jeehye; Patel, Hasmukh A.; Thirion, Damien; Yavuz, Cafer T.

    2016-11-01

    Molecular architecture in nanoscale spaces can lead to selective chemical interactions and separation of species with similar sizes and functionality. Substrate specific sorbent chemistry is well known through highly crystalline ordered structures such as zeolites, metal organic frameworks and widely available nanoporous carbons. Size and charge-dependent separation of aqueous molecular contaminants, on the contrary, have not been adequately developed. Here we report a charge-specific size-dependent separation of water-soluble molecules through an ultra-microporous polymeric network that features fluorines as the predominant surface functional groups. Treatment of similarly sized organic molecules with and without charges shows that fluorine interacts with charges favourably. Control experiments using similarly constructed frameworks with or without fluorines verify the fluorine-cation interactions. Lack of a σ-hole for fluorine atoms is suggested to be responsible for this distinct property, and future applications of this discovery, such as desalination and mixed matrix membranes, may be expected to follow.

  16. Hydrogen bonding of single acetic acid with water molecules in dilute aqueous solutions

    Institute of Scientific and Technical Information of China (English)

    2009-01-01

    In separation processes,hydrogen bonding has a very significant effect on the efficiency of isolation of acetic acid (HOAc) from HOAc/H2O mixtures. This intermolecular interaction on aggregates composed of a single HOAc molecule and varying numbers of H2O molecules has been examined by using ab initio molecular dynamics simulations (AIMD) and quantum chemical calculations (QCC). Thermodynamic data in aqueous solution were obtained through the self-consistent reaction field calculations and the polarizable continuum model. The aggregation free energy of the aggregates in gas phase as well as in aqueous system shows that the 6-membered ring is the most favorable structure in both states. The relative stability of the ring structures inferred from the thermodynamic properties of the QCC is consistent with the ring distributions of the AIMD simulation. The study shows that in dilute aqueous solution of HOAc the more favorable molecular interaction is the hydrogen bonding between HOAc and H2O molecules,resulting in the separation of acetic acid from the HOAc/H2O mixtures with more difficulty than usual.

  17. Annual cycle of the microzooplankton communities in the waters surrounding the Palm Island Nature Reserve (north Lebanon, with special attention to tintinnids

    Directory of Open Access Journals (Sweden)

    M. ABBOUD-ABI SAAB

    2002-12-01

    Full Text Available The distribution, abundance and annual cycle of microzooplankton communities have been studied monthly at five sampling stations in the north Lebanon, covering both neritic and oceanic waters in the vicinity of small islands situated 5 km offshore.In general, the density of microprotozoans, except for ciliates, increased from the coastal towards the offshore area, with stations situated near the islands being similar to the offshore rather than to the coastal ones. The microprotozoan species showed their highest numbers in late autumn and early winter. Foraminifera abundance ranged from 20 to 3390 inds.m -3 (mean= 549 whereas Acantharia abundance was highest in spring and ranged from 0 to 2608 inds.m -3 (mean 259. The Polycistina had their highest numbers in late winter, which ranged from 0 to 6024 inds.m -3 (mean= 740. The Heliozoa were abundant in late autumn with numbers ranging from 0 to 5165 inds.m -3 (mean= 555. The annual cycle of Tintinnids at all the stations was bimodal with a principal peak in October-November and another one in May, while minimum numbers were recorded in August-September. A succession of populations was observed all year round with a density ranging between 344 and 38986 inds.m -3 (mean = 10878. Ninety different species of Tintinnids were recorded. The diversity index varied between 0.19 and 4.15. It was concluded that there was a large-scale gradient in seasonal diversity which could be related to the annual average sea surface temperature and to the development of the vertical thermic structure.

  18. An aspartate and a water molecule mediate efficient acid-base catalysis in a tailored antibody pocket.

    Science.gov (United States)

    Debler, Erik W; Müller, Roger; Hilvert, Donald; Wilson, Ian A

    2009-11-03

    Design of catalysts featuring multiple functional groups is a desirable, yet formidable goal. Antibody 13G5, which accelerates the cleavage of unactivated benzisoxazoles, is one of few artificial enzymes that harness an acid and a base to achieve efficient proton transfer. X-ray structures of the Fab-hapten complexes of wild-type 13G5 and active-site variants now afford detailed insights into its mechanism. The parent antibody preorganizes Asp(H35) and Glu(L34) to abstract a proton from substrate and to orient a water molecule for leaving group stabilization, respectively. Remodeling the environment of the hydrogen bond donor with a compensatory network of ordered waters, as seen in the Glu(L34) to alanine mutant, leads to an impressive 10(9)-fold rate acceleration over the nonenzymatic reaction with acetate, illustrating the utility of buried water molecules in bifunctional catalysis. Generalization of these design principles may aid in creation of catalysts for other important chemical transformations.

  19. Computational study of the interaction of indole-like molecules with water and hydrogen sulfide.

    Science.gov (United States)

    Cabaleiro-Lago, Enrique M; Rodríguez-Otero, Jesús; Peña-Gallego, Ángeles

    2011-10-01

    The characteristics of the interaction between water and hydrogen sulfide with indole and a series of analogs obtained by substituting the NH group of indole by different heteroatoms have been studied by means of ab initio calculations. In all cases, minima were found corresponding to structures where water and hydrogen sulfide interact by means of X-H···π contacts. The interaction energies for all these π complexes are quite similar, spanning from -13.5 to -18.8 kJ/mol, and exhibiting the stability sequence NH > CH(2) ≈ PH > Se ≈ S > O, for both water and hydrogen sulfide. Though interaction energies are similar, hydrogen sulfide complexes are slightly favored over their water counterparts when interacting with the π cloud. σ-Type complexes were also considered for the systems studied, but only in the case of water complexes this kind of complexes is relevant. Only for complexes formed by water and indole, a significantly more stable σ-type complex was found with an interaction energy amounting to -23.6 kJ/mol. Oxygen and phosphorous derivatives also form σ-type complexes of similar stability as that observed for π ones. Despite the similar interaction energies exhibited by complexes with water and hydrogen sulfide, the nature of the interaction is very different. For π complexes with water the main contributions to the interaction energy are electrostatic and dispersive contributing with similar amounts, though slightly more from electrostatics. On the contrary, in hydrogen sulfide complexes dispersion is by far the main stabilizing contribution. For the σ-type complexes, the interaction is clearly dominated by the electrostatic contribution, especially in the indole-water complex.

  20. Computational study of the interaction of indole-like molecules with water and hydrogen sulfide

    Science.gov (United States)

    Cabaleiro-Lago, Enrique M.; Rodríguez-Otero, Jesús; Peña-Gallego, Ángeles

    2011-10-01

    The characteristics of the interaction between water and hydrogen sulfide with indole and a series of analogs obtained by substituting the NH group of indole by different heteroatoms have been studied by means of ab initio calculations. In all cases, minima were found corresponding to structures where water and hydrogen sulfide interact by means of X-H...π contacts. The interaction energies for all these π complexes are quite similar, spanning from -13.5 to -18.8 kJ/mol, and exhibiting the stability sequence NH > CH2 ≈ PH > Se ≈ S > O, for both water and hydrogen sulfide. Though interaction energies are similar, hydrogen sulfide complexes are slightly favored over their water counterparts when interacting with the π cloud. σ-Type complexes were also considered for the systems studied, but only in the case of water complexes this kind of complexes is relevant. Only for complexes formed by water and indole, a significantly more stable σ-type complex was found with an interaction energy amounting to -23.6 kJ/mol. Oxygen and phosphorous derivatives also form σ-type complexes of similar stability as that observed for π ones. Despite the similar interaction energies exhibited by complexes with water and hydrogen sulfide, the nature of the interaction is very different. For π complexes with water the main contributions to the interaction energy are electrostatic and dispersive contributing with similar amounts, though slightly more from electrostatics. On the contrary, in hydrogen sulfide complexes dispersion is by far the main stabilizing contribution. For the σ-type complexes, the interaction is clearly dominated by the electrostatic contribution, especially in the indole-water complex.

  1. DFT studies of carbohydrate solvation: II. MD-DFTr of a super-molecule complex of glucose, explicit waters, and an implicit solvent (COSMO)

    Science.gov (United States)

    MD-DFTr studies are carried out on the super-molecule solvated complexes of glucose described in paper I. Included were ten explicit water molecules and an implicit solvation model, COSMO, superimposed upon the complex. Starting configurations were taken from DFTr optimized complexes resulting from ...

  2. Electron- and positron-induced ionization of water molecules: Theory versus experiment at the triply differential scale

    Science.gov (United States)

    Singh, P.; Purohit, G.; Champion, C.; Patidar, V.

    2014-03-01

    Triply differential cross sections for electron- and positron-induced ionization of the 3a1 orbital of the water molecule are calculated within the second-order distorted-wave Born approximation. In this context, distorted-wave functions are numerically calculated by modeling both the initial and the final channels whereas single-center Slater-type wave functions are used for describing the molecular target. A good agreement with the existing experimental data is observed. Differences in the trends of differential cross sections are observed for the electron- and positron-impact ionization.

  3. Infrared spectra of rubidium and cesium diaquatetrachloro-manganates. II. External vibrations of the water molecules

    Science.gov (United States)

    Stefov, Viktor; Šoptrajanov, Bojan; Petruševski, Vladimir

    1992-03-01

    Three bands of librational origin are found in the infrared spectra of Rb 2[MnCl 4 (H 2O) 2] and of its cesium analogue. On the basis of the behaviour on partial deuteration, the band having the lowest frequency can be attributed to a mode which is essentially rocking in character. The remaining two librations are the result of the partial mixing of the twisting and wagging modes. For the HDO molecules the out-of-plane ( oop) modes are mixed to a much higher degree, giving rise to modes which are best described as oop motions of the proton (H-motion) and the deuteron (D-motion) respectively.

  4. Colloids in sepsis: evenly distributed molecules surrounded by uneven questions.

    Science.gov (United States)

    Zampieri, Fernando Godinho; Park, Marcelo; Azevedo, Luciano Cesar Pontes

    2013-05-01

    Colloids are frequently used for fluid expansion in the intensive care unit, although its use on several clinical scenarios remains unproven of any relevant clinical benefit. The purpose of this article was to carry out a narrative review regarding the safety and efficacy of colloids in patients with sepsis and septic shock, with emphasis on the most commonly used colloids, albumin and starches. Colloids are effective fluid expanders and are able to restore the hemodynamic profile with less total volume than crystalloids. These properties appear to be preserved even in patients with sepsis with increased capillary permeability. However, some colloids are associated with renal impairment and coagulation abnormalities. Starch use was associated with increased mortality in two large clinical trials. Also, starches probably have significant renal adverse effects and may be related to more need for renal replacement therapy in severe sepsis. Albumin is the only colloid that has been shown safe in patients with sepsis and that may be associated with improved outcomes on specific subpopulations. No trial so far found any robust clinical end point favoring colloid use in patients with sepsis. Because there is no proven benefit of the use of most colloids in patients with sepsis, its use should not be encouraged outside clinical trials. Albumin is the only colloid solution that has proven to be safe, and its use may be considered on hypoalbuminemic patients with sepsis. Nevertheless, there are no robust data to recommend routine albumin administration in sepsis. Starch use should be avoided in patients with sepsis because of the recent findings of a multicenter randomized study until further evidence is available.

  5. GYY4137, a novel water-soluble, H2S-releasing molecule.

    Science.gov (United States)

    Rose, Peter; Dymock, Brian W; Moore, Philip K

    2015-01-01

    Hydrogen sulfide (H2S) is now recognized as the so called "third gasotransmitter" taking its place alongside nitric oxide and carbon monoxide. In recent years, H2S has been reported to exhibit a diverse range of pharmacological effects in biological systems. Much of this evidence is derived from a combination of conventional pharmacological and genetic approaches coupled with the use of chemical compounds such as sodium hydrosulfide, a rapid H2S releasing donor. Developments in the design of new drug entities which attempt to take into account physicochemical properties, targeting to specific cellular organelles, triggering of H2S release upon specific chemical reactions in the cell, and controlling the release of H2S over extended periods of time have been described. For most of these molecules, little or no work has been conducted to determine their biological activity or possible therapeutic effects. It is therefore not clear whether such molecules have therapeutic potential which highlights the need for further in vivo studies. One exception to the general rule is GYY4137 (morpholin-4-ium 4-methoxyphenyl(morpholino) phosphinodithioate), a slow releasing H2S donor, which has been evaluated for activity in a range of pharmacological models both in vitro and in vivo. GYY4137 was first reported to release H2S and exhibit vasodilator activity over 5 years ago and, to date, GYY4137 is becoming increasingly employed as a pharmacological "tool" to explore the biological functions of H2S.

  6. Clinical Application of Surrounding Puncture

    Institute of Scientific and Technical Information of China (English)

    GUO Yao-jie; HAN Chou-ping

    2003-01-01

    Surrounding puncture can stop pathogenic qi from spreading, consolidate the connection between local meridians and enrich local qi and blood, which can eventually supplement anti-pathogenic qi and remove pathogenic qi, and consequently remedy diseases. The author of this article summrized and analyzed the clinical application of surrounding puncture for the purpose of studying this technique and improving the therapeutic effect.

  7. The key role of meteorites in the formation of relevant prebiotic molecules in a formamide/water environment

    Science.gov (United States)

    Rotelli, Luca; Trigo-Rodríguez, Josep M.; Moyano-Cambero, Carles E.; Carota, Eleonora; Botta, Lorenzo; di Mauro, Ernesto; Saladino, Raffaele

    2016-12-01

    We show that carbonaceous chondrite meteorites actively and selectively catalyze the formation of relevant prebiotic molecules from formamide in aqueous media. Specific catalytic behaviours are observed, depending on the origin and composition of the chondrites and on the type of water present in the system (activity: thermal > seawater > pure). We report the one-pot synthesis of all the natural nucleobases, of aminoacids and of eight carboxylic acids (forming, from pyruvic acid to citric acid, a continuous series encompassing a large part of the extant Krebs cycle). These data shape a general prebiotic scenario consisting of carbonaceous meteorites acting as catalysts and of a volcanic-like environment providing heat, thermal waters and formamide. This scenario also applies to the other solar system locations that experienced rich delivery of carbonaceous materials, and whose physical-chemical conditions could have allowed chemical evolution.

  8. The key role of meteorites in the formation of relevant prebiotic molecules in a formamide/water environment.

    Science.gov (United States)

    Rotelli, Luca; Trigo-Rodríguez, Josep M; Moyano-Cambero, Carles E; Carota, Eleonora; Botta, Lorenzo; Di Mauro, Ernesto; Saladino, Raffaele

    2016-12-13

    We show that carbonaceous chondrite meteorites actively and selectively catalyze the formation of relevant prebiotic molecules from formamide in aqueous media. Specific catalytic behaviours are observed, depending on the origin and composition of the chondrites and on the type of water present in the system (activity: thermal > seawater > pure). We report the one-pot synthesis of all the natural nucleobases, of aminoacids and of eight carboxylic acids (forming, from pyruvic acid to citric acid, a continuous series encompassing a large part of the extant Krebs cycle). These data shape a general prebiotic scenario consisting of carbonaceous meteorites acting as catalysts and of a volcanic-like environment providing heat, thermal waters and formamide. This scenario also applies to the other solar system locations that experienced rich delivery of carbonaceous materials, and whose physical-chemical conditions could have allowed chemical evolution.

  9. Size-dependent molecule-like to plasmonic transition in water-soluble glutathione stabilized gold nanomolecules

    Science.gov (United States)

    Kothalawala, Nuwan; Lee West, James, IV; Dass, Amala

    2013-12-01

    A size-dependent transition from molecule-like to plasmonic behaviour is demonstrated in the case of water soluble Au:SG nanomolecules. This was achieved using PAGE separation of smaller and larger nanomolecules, resulting in an unprecedented 26 bands, in a wide-range from 10's to 1000's of Au-atoms. PAGE separation of larger plasmonic nanomolecules is demonstrated for the first time. High resolution ESI-MS, with isotopic resolution, of smaller nanoparticles is reported, including the first time report of Au43(SG)26. This report will aid in the fundamental understanding of size-dependent properties of nanomolecules. The synthetic procedure employs a green approach with non-toxic chemicals and processes. The water solubility, non-toxicity and biocompatibility will lead to applications in biomedicine.A size-dependent transition from molecule-like to plasmonic behaviour is demonstrated in the case of water soluble Au:SG nanomolecules. This was achieved using PAGE separation of smaller and larger nanomolecules, resulting in an unprecedented 26 bands, in a wide-range from 10's to 1000's of Au-atoms. PAGE separation of larger plasmonic nanomolecules is demonstrated for the first time. High resolution ESI-MS, with isotopic resolution, of smaller nanoparticles is reported, including the first time report of Au43(SG)26. This report will aid in the fundamental understanding of size-dependent properties of nanomolecules. The synthetic procedure employs a green approach with non-toxic chemicals and processes. The water solubility, non-toxicity and biocompatibility will lead to applications in biomedicine. Electronic supplementary information (ESI) available: Detailed synthetic conditions, expanded MS, and optical spectra. This material is available free of charge via the Internet at http://pubs.acs.org. See DOI: 10.1039/c3nr03657j

  10. Proposed Photosynthesis Method for Producing Hydrogen from Dissociated Water Molecules Using Incident Near-Infrared Light

    Science.gov (United States)

    Li, Xingxing; Li, Zhenyu; Yang, Jinlong

    2014-01-01

    Highly efficient solar energy utilization is very desirable in photocatalytic water splitting. However, until now, the infrared part of the solar spectrum, which constitutes almost half of the solar energy, has not been used, resulting in significant loss in the efficiency of solar energy utilization. Here, we propose a new mechanism for water splitting in which near-infrared light can be used to produce hydrogen. This ability is a result of the unique electronic structure of the photocatalyst, in which the valence band and conduction band are distributed on two opposite surfaces with a large electrostatic potential difference produced by the intrinsic dipole of the photocatalyst. This surface potential difference, acting as an auxiliary booster for photoexcited electrons, can effectively reduce the photocatalyst's band gap required for water splitting in the infrared region. Our electronic structure and optical property calculations on a surface-functionalized hexagonal boron-nitride bilayer confirm the existence of such photocatalysts and verify the reaction mechanism.

  11. Effect of anodizing voltage on the sorption of water molecules on porous alumina

    Energy Technology Data Exchange (ETDEWEB)

    Vrublevsky, I., E-mail: vrublevsky@bsuir.edu.by [Belarusian State University of Informatics and Radioelectronics, Department of Micro and Nanoelectronics, 220013 Minsk (Belarus); Chernyakova, K. [Belarusian State University of Informatics and Radioelectronics, Department of Micro and Nanoelectronics, 220013 Minsk (Belarus); Bund, A.; Ispas, A.; Schmidt, U. [Fachgebiet Elektrochemie und Galvanotechnik, Technische Universitaet Ilmenau, 98693 Ilmenau (Germany)

    2012-05-01

    The amount of water adsorbed on different centers on the surface of oxalic acid alumina films is a function of the anodizing voltage. It is decreased with increasing the anodizing voltage from 20 up to 50 V, came up to maximum value at 20-30 V and slightly increased at voltages above 50 V. Water adsorption by oxide films formed at voltages below 50 V can be due to the negative surface charge that is present on the alumina surface. The negative surface charge disappears in the films formed at voltages higher than 50 V, and thus, the water is adsorbed on aluminum ions in a tetrahedral and octahedral environment. The correlation between anodizing conditions of aluminum in oxalic acid and the structure and composition of anodic alumina was established by Fourier transform infrared spectroscopy (FTIR) and scanning electron microscopy (SEM), thermogravimetric and differential thermal analyses (TG/DTA).

  12. The effects of metabolite molecules produced by drinking water-isolated bacteria on their single and multispecies biofilms.

    Science.gov (United States)

    Simões, Lúcia Chaves; Simões, Manuel; Vieira, Maria João

    2011-08-01

    The elucidation of the mechanisms by which diverse species survive and interact in drinking water (DW) biofilm communities may allow the identification of new biofilm control strategies. The purpose of the present study was to investigate the effects of metabolite molecules produced by bacteria isolated from DW on biofilm formation. Six opportunistic bacteria, viz. Acinetobacter calcoaceticus, Burkholderia cepacia, Methylobacterium sp., Mycobacterium mucogenicum, Sphingomonas capsulata and Staphylococcus sp. isolated from a drinking water distribution systems (DWDS) were used to form single and multispecies biofilms in the presence and absence of crude cell-free supernatants produced by the partner bacteria. Biofilms were characterized in terms of mass and metabolic activity. Additionally, several physiological aspects regulating interspecies interactions (sessile growth rates, antimicrobial activity of cell-free supernatants, and production of iron chelators) were studied to identify bacterial species with biocontrol potential in DWDS. Biofilms of Methylobacterium sp. had the highest growth rate and M. mucogenicum biofilms the lowest. Only B. cepacia was able to produce extracellular iron-chelating molecules. A. calcoaceticus, B. cepacia, Methylobacterium sp. and M. mucogenicum biofilms were strongly inhibited by crude cell-free supernatants from the other bacteria. The crude cell-free supernatants of M. mucogenicum and S. capsulata demonstrated a high potential for inhibiting the growth of counterpart biofilms. Multispecies biofilm formation was strongly inhibited in the absence of A. calcoaceticus. Only crude cell-free supernatants produced by B. cepacia and A. calcoaceticus had no inhibitory effects on multispecies biofilm formation, while metabolite molecules of M. mucogenicum showed the most significant biocontrol potential.

  13. A strategy for the incorporation of water molecules present in a ligand binding site into a three-dimensional quantitative structure--activity relationship analysis.

    Science.gov (United States)

    Pastor, M; Cruciani, G; Watson, K A

    1997-12-05

    Water present in a ligand binding site of a protein has been recognized to play a major role in ligand-protein interactions. To date, rational drug design techniques do not usually incorporate the effect of these water molecules into the design strategy. This work represents a new strategy for including water molecules into a three-dimensional quantitative structure-activity relationship analysis using a set of glucose analogue inhibitors of glycogen phosphorylase (GP). In this series, the structures of the ligand-enzyme complexes have been solved by X-ray crystallography, and the positions of the ligands and the water molecules at the ligand binding site are known. For the structure-activity analysis, some water molecules adjacent to the ligands were included into an assembly which encompasses both the inhibitor and the water involved in the ligand-enzyme interaction. The mobility of some water molecules at the ligand binding site of GP gives rise to differences in the ligand-water assembly which have been accounted for using a simulation study involving force-field energy calculations. The assembly of ligand plus water was used in a GRID/GOLPE analysis, and the models obtained compare favorably with equivalent models when water was excluded. Both models were analyzed in detail and compared with the crystallographic structures of the ligand-enzyme complexes in order to evaluate their ability to reproduce the experimental observations. The results demonstrate that incorporation of water molecules into the analysis improves the predictive ability of the models and makes them easier to interpret. The information obtained from interpretation of the models is in good agreement with the conclusions derived from the structural analysis of the complexes and offers valuable insights into new characteristics of the ligands which may be exploited for the design of more potent inhibitors.

  14. Prototropic tautomerism of 4-Methyl 1,2,4-Triazole-3-Thione molecule in solvent water medium: DFT and Car-Parrinello molecular dynamics study

    Science.gov (United States)

    Dutta, Bipan; De, Rina; Chowdhury, Joydeep

    2015-12-01

    The ground state prototropic tautomerism of 4-Methyl 1,2,4-Triazole-3-Thione molecule in solvent water medium has been investigated with the aid of DFT and Car-Parrinello molecular dynamics (CPMD) simulation studies. The CPMD simulations envisage the possibility of proton transfer reactions of the molecule through the solvent water medium. Probable proton transfer pathways have been predicted from the DFT calculations which are substantiated by the natural bond orbital analyses. The evolution and breaking of the concerned bonds of the molecule for different proton transfer reaction pathways are also estimated.

  15. Structure and energetics of model amphiphilic molecules at the water liquid-vapor interface - A molecular dynamics study

    Science.gov (United States)

    Pohorille, Andrew; Benjamin, Ilan

    1993-01-01

    A molecular dynamics study of adsorption of p-n-pentylphenol at infinite dilution at the water liquid-vapor interface is reported. The calculated free energy of adsorption is -8.8 +/- 0.7 kcal/mol, in good agreement with the experimental value of -7.3 kcal/mol. The transition between the interfacial region and the bulk solution is sharp and well-defined by energetic, conformational, and orientational criteria. At the water surface, the phenol head group is mostly immersed in aqueous solvent. The most frequent orientation of the hydrocarbon tail is parallel to the interface, due to dispersion interactions with the water surface. This arrangement of the phenol ring and the alkyl chain requires that the chain exhibits a kink. As the polar head group is being moved into the solvent, the chain length increases and the tail becomes increasingly aligned toward the surface normal, such that the nonpolar part of the molecule exposed to water is minimized. The same effect was achieved when phenol was replaced by a more polar head group, phenolate.

  16. Structure and energetics of model amphiphilic molecules at the water liquid-vapor interface - A molecular dynamics study

    Science.gov (United States)

    Pohorille, Andrew; Benjamin, Ilan

    1993-01-01

    A molecular dynamics study of adsorption of p-n-pentylphenol at infinite dilution at the water liquid-vapor interface is reported. The calculated free energy of adsorption is -8.8 +/- 0.7 kcal/mol, in good agreement with the experimental value of -7.3 kcal/mol. The transition between the interfacial region and the bulk solution is sharp and well-defined by energetic, conformational, and orientational criteria. At the water surface, the phenol head group is mostly immersed in aqueous solvent. The most frequent orientation of the hydrocarbon tail is parallel to the interface, due to dispersion interactions with the water surface. This arrangement of the phenol ring and the alkyl chain requires that the chain exhibits a kink. As the polar head group is being moved into the solvent, the chain length increases and the tail becomes increasingly aligned toward the surface normal, such that the nonpolar part of the molecule exposed to water is minimized. The same effect was achieved when phenol was replaced by a more polar head group, phenolate.

  17. Application of differential scanning calorimetry to measure the differential binding of ions, water and protons in the unfolding of DNA molecules.

    Science.gov (United States)

    Olsen, Chris M; Shikiya, Ronald; Ganugula, Rajkumar; Reiling-Steffensmeier, Calliste; Khutsishvili, Irine; Johnson, Sarah E; Marky, Luis A

    2016-05-01

    The overall stability of DNA molecules globally depends on base-pair stacking, base-pairing, polyelectrolyte effect and hydration contributions. In order to understand how they carry out their biological roles, it is essential to have a complete physical description of how the folding of nucleic acids takes place, including their ion and water binding. To investigate the role of ions, water and protons in the stability and melting behavior of DNA structures, we report here an experimental approach i.e., mainly differential scanning calorimetry (DSC), to determine linking numbers: the differential binding of ions (Δnion), water (ΔnW) and protons (ΔnH(+)) in the helix-coil transition of DNA molecules. We use DSC and temperature-dependent UV spectroscopic techniques to measure the differential binding of ions, water, and protons for the unfolding of a variety of DNA molecules: salmon testes DNA (ST-DNA), one dodecamer, one undecamer and one decamer duplexes, nine hairpin loops, and two triplexes. These methods can be applied to any conformational transition of a biomolecule. We determined complete thermodynamic profiles, including all three linking numbers, for the unfolding of each molecule. The favorable folding of a DNA helix results from a favorable enthalpy-unfavorable entropy compensation. DSC thermograms and UV melts as a function of salt, osmolyte and proton concentrations yielded releases of ions and water. Therefore, the favorable folding of each DNA molecule results from the formation of base-pair stacks and uptake of both counterions and water molecules. In addition, the triplex with C(+)GC base triplets yielded an uptake of protons. Furthermore, the folding of a DNA duplex is accompanied by a lower uptake of ions and a similar uptake of four water molecules as the DNA helix gets shorter. In addition, the oligomer duplexes and hairpin thermodynamic data suggest ion and water binding depends on the DNA sequence rather than DNA composition. Copyright

  18. Organic Molecules and Water in the Inner Disks of T Tauri Stars

    Science.gov (United States)

    2011-05-11

    water emission properties in the full Spitzer spectrum (but see Section 4.2.2). By focusing on this wavelength region we can also optimize the...cores and comets are from references given in the text . (A color version of this figure is available in the online journal.) error bars corresponds to...because comets are made of icy material that was originally present in the Jupiter– Saturn region and in the outer solar nebula (the Kuiper Belt) during

  19. Protein-bound water molecule counting by resolution of (1)H spin-lattice relaxation mechanisms.

    OpenAIRE

    Kiihne, S; Bryant, R G

    2000-01-01

    Water proton spin-lattice relaxation is studied in dilute solutions of bovine serum albumin as a function of magnetic field strength, oxygen concentration, and solvent deuteration. In contrast to previous studies conducted at high protein concentrations, the observed relaxation dispersion is accurately Lorentzian with an effective correlation time of 41 +/- 3 ns when measured at low proton and low protein concentrations to minimize protein aggregation. Elimination of oxygen flattens the relax...

  20. Binding Energy of Molecules on Water Ice: Laboratory Measurements and Modeling

    CERN Document Server

    He, Jiao; Vidali, Gianfranco

    2016-01-01

    We measured the binding energy of N$_2$, CO, O$_2$, CH$_4$, and CO$_2$ on non-porous (compact) amorphous solid water (np-ASW), of N$_2$ and CO on porous amorphous solid water (p-ASW), and of NH$_3$ on crystalline water ice. We were able to measure binding energies down to a fraction of 1\\% of a layer, thus making these measurements more appropriate for astrochemistry than the existing values. We found that CO$_2$ forms clusters on np-ASW surface even at very low coverages. The binding energies of N$_2$, CO, O$_2$, and CH$_4$ decrease with coverage in the submonolayer regime. Their values at the low coverage limit are much higher than what is commonly used in gas-grain models. An empirical formula was used to describe the coverage dependence of the binding energies. We used the newly determined binding energy distributions in a simulation of gas-grain chemistry for cold cloud and hot core models. We found that owing to the higher value of desorption energy in the sub-monlayer regime a fraction of all these ice...

  1. Organic Molecules and Water in the Inner Disks of T Tauri Stars

    CERN Document Server

    Carr, John S

    2011-01-01

    We report high signal-to-noise Spitzer IRS spectra of a sample of eleven classical T Tauri stars. Molecular emission from rotational transitions of H2O and OH and ro-vibrational bands of simple organic molecules (CO2, HCN, C2H2) is common among the sources in the sample. The gas temperatures (200-800 K) and emitting areas we derive are consistent with the emission originating in a warm disk atmosphere in the inner planet formation region at radii < 2 AU. The H2O emission appears to form under a limited range of excitation conditions, as shown by the similarity in relative strengths of H2O features from star to star and the narrow range in derived temperature and column density. Emission from highly excited rotational levels of OH is present in all stars; the OH emission flux increases with the stellar accretion rate, and the OH/H2O flux ratio shows a relatively small scatter. We interpret these results as evidence for OH production via FUV photo-dissociation of H2O in the disk surface layers. No obvious ex...

  2. Visual surround suppression in schizophrenia

    Directory of Open Access Journals (Sweden)

    Marc Samuel Tibber

    2013-02-01

    Full Text Available Compared to unaffected observers patients with schizophrenia show characteristic differences in visual perception, including a reduced susceptibility to the influence of context on judgements of contrast - a manifestation of weaker surround suppression. To examine the generality of this phenomenon we measured the ability of 24 individuals with schizophrenia to judge the luminance, contrast, orientation and size of targets embedded in contextual surrounds that would typically influence the target’s appearance. Individuals with schizophrenia demonstrated weaker surround suppression compared to matched controls for stimuli defined by contrast or size, but not for those defined by luminance or orientation. As perceived luminance is thought to be regulated at the earliest stages of visual processing our findings are consistent with a suppression deficit that is predominantly cortical in origin. In addition, we propose that preserved orientation surround suppression in schizophrenia may reflect the sparing of broadly tuned mechanisms of suppression. We attempt to reconcile these data with findings from previous studies.

  3. Educational Success and Surrounding Culture

    Science.gov (United States)

    Walters, Garrison

    2016-01-01

    The curriculum, instruction, and services we provide in schools, colleges, and universities matter a lot, but if we continue to ignore our students' "surrounding culture," progress toward a more educated nation will continue to be disappointing.

  4. Educational Success and Surrounding Culture

    Science.gov (United States)

    Walters, Garrison

    2016-01-01

    The curriculum, instruction, and services we provide in schools, colleges, and universities matter a lot, but if we continue to ignore our students' "surrounding culture," progress toward a more educated nation will continue to be disappointing.

  5. Multichannel spatial surround sound system

    Institute of Scientific and Technical Information of China (English)

    RAO Dan; XIE Bosun

    2004-01-01

    Based on the consideration of being compatible with 5.1 channel horizontal surround sound system, a spatial surround sound system is proposed. Theoretical and experimental results show that the system has a wide listening area. It can not only recreate stable image in the front and rear direction, but also eliminate the defect of poor lateral image of 5.1 channel system. The system can be used to reproduce special 3D sound effect and the spaciousness of hall.

  6. 乌梁素海及其周边地区水源补给关系同位素研究%Isotope study of recharge relationships of water sources in Wuliangsuhai Lake and its surrounding areas

    Institute of Scientific and Technical Information of China (English)

    2013-01-01

      野外采集乌梁素海及其周边区域的水样和土壤样品,测定样品的δD、δ18 O和ρ(TDS),并以采自南京燕子矶的黄土为样本进行室内降水入渗试验,测试每个土壤样品的含水率和ρ(TDS)。根据试验结果,对乌梁素海以北的色尔腾山地区的降水入渗情况进行分析,对乌梁素海湖水补给来源进行同位素分析,对乌梁素海湖泊周围地下水进行TDS分析。结果表明,乌梁素海以北的色尔腾山地区的大气降水在入渗的过程中大量蒸发,无法有效入渗补给地下水,降水并不是当地地下水的主要补给源,而比当地降水中的氘氧同位素值更负的稳定外部补给源是当地地下水的主要补给源;泉水、井水的δD和δ18 O值比当地降水明显贫化,也表明大气降水并非是地下水的补给源;地下水是乌梁素海的主要补给源,河套灌区排水渠中的水的主要来源是深循环地下水,狼山—日喀则隐伏断裂带中可能存在渗漏通道,西藏内流区的渗漏水通过该通道补给到了内蒙古高原。%Water and soil samples were collected in the field at Wuliangsuhai Lake and its surrounding areas .TheδD,δ18 O, andρ(TDS) of these samples were measured, and an indoor rainfall infiltration test was conducted with loess collected from Yanziji in Nanjing City .The moisture content and ρ(TDS) of each soil profile were tested. Based on the experimental results , the infiltration of precipitation in the Seerteng Hill areas on the north side of Wuliangsuhai Lake was analyzed , and an isotope analysis of the sources of Wuliangsuhai Lake water and theρ(TDS) analysis of surrounding groundwater of Wuliangsuhai Lake were conducted .The results show that the meteoric water of the Seerteng Hill areas evaporates greatly and cannot effectively recharge groundwater ;precipitation is not the main recharge source of the local groundwater; the main source of the local

  7. Confined Water Determines Transport Properties of Guest Molecules in Narrow Pores.

    Science.gov (United States)

    Phan, Anh; Cole, David R; Weiß, R Gregor; Dzubiella, Joachim; Striolo, Alberto

    2016-08-23

    We computed the transport of methane through 1 nm wide slit-shaped pores carved out of solid substrates. Models for silica, magnesium oxide, and alumina were used as solid substrates. The pores were filled with water. The results show that the methane permeability through the hydrated pores is strongly dependent on the solid substrate. Detailed analysis of the simulated systems reveals that local properties of confined water, including its structure, and more importantly, evolution of solvation free energy and hydrogen bond structure are responsible for the pronounced differences observed. The simulations are extended to multicomponent systems representative of natural gas, containing methane, ethane, and H2S. The results show that all pores considered have high affinity for H2S, moderate affinity for methane, and low affinity for ethane. The H2S/methane transport selectivity through the hydrated alumina pore is comparable, or superior, to that reported for existing commercial membranes. A multiscale approach was then implemented to demonstrate that a Smoluchowski one-dimensional model is able to reproduce the molecular-level results for short pores when appropriate values for the local self-diffusion coefficients are used as input parameters. We propose that the model can be extended to predict methane transport through uniform hydrated pores of macroscopic length. When verified by experiments, our simulation results could have important implications in applications such as natural gas sweetening and predictions of methane migration through hydraulically fractured shale formations.

  8. Photo-electrochemical Oxidation of Organic C1 Molecules over WO3 Films in Aqueous Electrolyte: Competition Between Water Oxidation and C1 Oxidation.

    Science.gov (United States)

    Reichert, Robert; Zambrzycki, Christian; Jusys, Zenonas; Behm, R Jürgen

    2015-11-01

    To better understand organic-molecule-assisted photo-electrochemical water splitting, photo-electrochemistry and on-line mass spectrometry measurements are used to investigate the photo-electrochemical oxidation of the C1 molecules methanol, formaldehyde, and formic acid over WO3 film anodes in aqueous solution and its competition with O2 evolution from water oxidation O2 (+) and CO2 (+) ion currents show that water oxidation is strongly suppressed by the organic species. Photo-electro-oxidation of formic acid is dominated by formation of CO2 , whereas incomplete oxidation of formaldehyde and methanol prevails, with the selectivity for CO2 formation increasing with increasing potential and light intensity. The mechanistic implications for the photo-electro-oxidation of the organic molecules and its competition with water oxidation, which could be derived from this novel approach, are discussed.

  9. Water as probe molecule for midgap states in nanocrystalline strontium titanate by conventional and synchronous luminescence spectroscopy under ambient conditions

    Science.gov (United States)

    Taylor, Sean; Samokhvalov, Alexander

    2017-03-01

    Alkaline earth metal titanates are broad bandgap semiconductors with applications in electronic devices, as catalysts, photocatalysts, sorbents, and sensors. Strontium titanate SrTiO3 is of interest in electronic devices, sensors, in the photocatalytic hydrogen generation, as catalyst and sorbent. Both photocatalysis and operation of electronic devices rely upon the pathways of relaxation of excited charge in the semiconductor, including relaxation through the midgap states. We report characterization of nanocrystalline SrTiO3 at room temperature by "conventional" vs. synchronous luminescence spectroscopy and complementary methods. We determined energies of radiative transitions in the visible range through the two midgap states in the nanocrystalline SrTiO3. Further, adsorption and desorption of vapor of water as "probe molecule" for midgap states in the nanocrystalline SrTiO3 was studied, for the first time, by luminescence spectroscopy under ambient conditions. Emission of visible light from the nanocrystalline SrTiO3 is significantly increased upon desorption of water and decreased (quenched) upon adsorption of water vapor, due to interactions with the surface midgap states.

  10. Theoretical investigation of hydrogen bonding between water and platinum(II): an atom in molecule (AIM) study

    Science.gov (United States)

    Li, Yan; Zhang, Guiqiu; Chen, Dezhan

    2012-02-01

    Recently, Rizzato et al. [Angew. Chem. Int. Ed. 49, 7440 (2010)] [1] reported a hydrogen-bonding-like interaction between a water molecule and a d8 metal ion (PtII) based on neutron diffraction, and provided the first crystallographic evidence for this interaction. We studied the hydrogen bonding of the O-H ... Pt interaction theoretically using atoms in molecule (AIM) and natural bond orbital analysis (NBO) in the crystallographic geometries. The method used density functional theory (DFT) with the hybrid B3LYP function. For platinum atoms, we used the Los Alamos National Laboratory 2-Double-Zeta (LANL2DZ) basis set, and for the other atoms we used 6-311++G(d,p) basis sets. Criteria based on a topological analysis of the electron density were used in order to characterize the nature of interactions in the complexes. The main purpose of the present work is to provide an answer to the following questions: Why can a filled d orbital of square-planar d8 metal ions such as platinum(II) also act as hydrogen-bond acceptors? Can a study based on the electron charge density answer this question? A good correlation between the density at the intermolecular bond critical point and the energy interaction was found. The interaction is mainly closed-shell and there is some charge transfer in this system.

  11. Small molecule mixture analysis by heteronuclear NMR under spin diffusion conditions in the viscous DMSO-water solvent.

    Science.gov (United States)

    Lameiras, Pedro; Patis, Solène; Jakhlal, Jouda; Castex, Stéphanie; Clivio, Pascale; Nuzillard, Jean-Marc

    2017-02-13

    Spin diffusion in NMR occurs for small and medium-sized molecules when their tumbling rate reduces in solution so that magnetization exchange by longitudinal cross relaxation becomes highly efficient. Composite DMSO-water viscous solvents were used for the first time to access the individual NMR spectra of mixture components in spin diffusion conditions. The easy handling and high dissolution power of [D6]DMSO/H2O offers a wide range of potential applications for polar and apolar mixture analysis. In addition to 2D 1H-1H NOESY and 1H-13C HSQC-NOESY, 1H-15N HSQC-NOESY, 1D and 2D 1H-19F HOESY experiments were set up to offer new ways to individualize molecules within a mixture. This article reports the analysis of a polar mixture of four dipeptides dissolved in [D6]DMSO/H2O (7:3, v/v) and of a low polarity fluorinated dinucleotide dissolved in [D6]DMSO/H2O (8:2, v/v) by means of spin diffusion in NOESY, HOESY, and HSQC-NOESY experiments.

  12. Electron impact double ionization of single oriented water molecules: evidence of the role of the two-step mechanism

    Energy Technology Data Exchange (ETDEWEB)

    Dal Cappello, C; Champion, C [Universite Paul Verlaine-Metz, LPMC, Institut de Physique, 1 bd Arago, 57078 Metz Cedex 3 (France); Kada, I; Mansouri, A, E-mail: cappello@univ-metz.fr [Universite Ferhat Abbas, LPQSD, Departement de physique, 19000 Setif (Algeria)

    2011-04-01

    Double ionization of single oriented water molecules is here investigated within a theoretical approach based on the second Born approximation. The initial wave function describing the two active electrons is taken from a single-centre description previously used with success for describing the single ionization process whereas the final state wave function describing the two ejected electrons is the approximate BBK wave function. Secondary electron angular distributions for an incident energy close to 600 eV are then reported for particular kinematical conditions and compared to their first Born homologous. Strong similarities are observed in terms of maxima localization as well as identification of the main mechanisms involved in the double ionization. On the contrary, for particular kinematical conditions we demonstrate that the first-order treatment is unable to explain the observations contrary to the second-order approximation which points out pure TS2 contributions.

  13. Bond-selective fragmentation of water molecules with intense, ultrafast, carrier envelope phase stabilized laser pulses

    CERN Document Server

    Mathur, D; Dharmadhikari, J A; Dharmadhikari, A K

    2013-01-01

    Carrier envelope phase (CEP) stabilized pulses of intense 800 nm light of 5 fs duration are used to probe the dissociation dynamics of dications of isotopically-substituted water, HOD. HOD$^{2+}$ dissociates into either H$^+$ + OD$^+$ or D$^+$ + OH$^+$. The branching ratio for these two channels is CEP-dependent; the OD$^+$/OH$^+$ ratio (relative to that measured with CEP-unstabilized pulses) varies from 150% to over 300% at different CEP values, opening prospects of isotope-dependent control over molecular bond breakage. The kinetic energy released as HOD$^{2+}$ Coulomb explodes is also CEP-dependent. Formidable theoretical challenges are identified for proper insights into the overall dynamics which involve non-adiabatic field ionization from HOD to HOD$^+$ and, thence, to HOD$^{2+}$ via electron rescattering.

  14. Control of Hydrogen Generation from Water Molecules Dissociated by Activated Aluminum Particles Based on Fuzzy Logic

    Science.gov (United States)

    Maekawa, Koji; Takahara, Kenji; Kajiwara, Toshinori; Watanabe, Masao

    This paper proposes a control system to keep hydrogen generation by a reaction between water and activated aluminum particles at desired level. Because the activated aluminum particles are produced shredded aluminum sawdust, the characteristics of hydrogen generation vary depending on its samples. Therefore, the fuzzy control system to determine the quantum of the activated aluminum particles is designed based on the measured characteristics of hydrogen generation. Error form a desired value, error rate and dead time of the reaction are chosen as the labels of the proposed fuzzy membership functions. The reactor vessel that the activated aluminum particles are put into is developed to generate hydrogen continuously. Three types of aluminum particles of the characteristic are used for the experiments. The proposed system is confirmed to be useful for the control of hydrogen generation, coping with the effect of reacting characteristic changes according to the activated aluminum samples.

  15. Ubiquitous water-soluble molecules in aquatic plant exudates determine specific insect attraction.

    Directory of Open Access Journals (Sweden)

    Julien Sérandour

    Full Text Available Plants produce semio-chemicals that directly influence insect attraction and/or repulsion. Generally, this attraction is closely associated with herbivory and has been studied mainly under atmospheric conditions. On the other hand, the relationship between aquatic plants and insects has been little studied. To determine whether the roots of aquatic macrophytes release attractive chemical mixtures into the water, we studied the behaviour of mosquito larvae using olfactory experiments with root exudates. After testing the attraction on Culex and Aedes mosquito larvae, we chose to work with Coquillettidia species, which have a complex behaviour in nature and need to be attached to plant roots in order to obtain oxygen. This relationship is non-destructive and can be described as commensal behaviour. Commonly found compounds seemed to be involved in insect attraction since root exudates from different plants were all attractive. Moreover, chemical analysis allowed us to identify a certain number of commonly found, highly water-soluble, low-molecular-weight compounds, several of which (glycerol, uracil, thymine, uridine, thymidine were able to induce attraction when tested individually but at concentrations substantially higher than those found in nature. However, our principal findings demonstrated that these compounds appeared to act synergistically, since a mixture of these five compounds attracted larvae at natural concentrations (0.7 nM glycerol, <0.5 nM uracil, 0.6 nM thymine, 2.8 nM uridine, 86 nM thymidine, much lower than those found for each compound tested individually. These results provide strong evidence that a mixture of polyols (glycerol, pyrimidines (uracil, thymine, and nucleosides (uridine, thymidine functions as an efficient attractive signal in nature for Coquillettidia larvae. We therefore show for the first time, that such commonly found compounds may play an important role in plant-insect relationships in aquatic eco-systems.

  16. Forming nanoparticles of water-soluble ionic molecules and embedding them into polymer and glass substrates

    Directory of Open Access Journals (Sweden)

    Stella Kiel

    2012-03-01

    Full Text Available This work describes a general method for the preparation of salt nanoparticles (NPs made from an aqueous solution of ionic compounds (NaCl, CuSO4 and KI. These nanoparticles were created by the application of ultrasonic waves to the aqueous solutions of these salts. When the sonication was carried out in the presence of a glass microscope slide, a parylene-coated glass slide, or a silicon wafer the ionic NPs were embedded in these substrates by a one-step, ultrasound-assisted procedure. Optimization of the coating process resulted in homogeneous distributions of nanocrystals, 30 nm in size, on the surfaces of the substrates. The morphology and structure of each of the coatings were characterized by physical and chemical methods, such as X-ray diffraction (XRD, scanning electron microscopy (SEM, atomic force microscopy (AFM, Raman spectroscopy and X-ray photoelectron spectroscopy (XPS. After 24 h of leaching into water the nanoparticles of the inorganic salts were still present on the slides, and complete leaching of nanoparticles occurred only after 96 h. A mechanism of the ultrasound-assisted coating is proposed.

  17. Double differential distribution of electron emission in the ionization of water molecules by fast bare oxygen ions

    Science.gov (United States)

    Bhattacharjee, Shamik; Biswas, Shubhadeep; Bagdia, Chandan; Roychowdhury, Madhusree; Nandi, Saikat; Misra, Deepankar; Monti, J. M.; Tachino, C. A.; Rivarola, R. D.; Champion, C.; Tribedi, Lokesh C.

    2016-03-01

    The doubly differential distributions of low-energy electron emission in the ionization of water molecules under the impact of fast bare oxygen ions with energy of 48 MeV are measured. The measured data are compared with two quantum-mechanical models, i.e. the post and prior versions of the continuum distorted wave-eikonal initial state (CDW-EIS) approximation, and the first-order Born approximation with initial and final wavefunctions verifying correct boundary conditions (CB1). An overall excellent qualitative agreement is found between the data and the CDW-EIS models whereas the CB1 model showed substantial deviation. However, the detailed angular distributions display some discrepancies with both CDW-EIS models. The single differential and total cross-sections exhibit good agreement with the CDW-EIS models. The present detailed data set could also be used as an input for modeling highly charged ion induced radiation damage in living tissues, whose most abundant component is water. Similar measurements are also carried out for a projectile energy of 60 MeV. However, since the double differential cross-section data show similar results the details are not provided here, except for the total ionization cross-sections results.

  18. Chemical interaction of water molecules with framework Al in acid zeolites: a periodic ab initio study on H-clinoptilolite.

    Science.gov (United States)

    Valdiviés-Cruz, Karell; Lam, Anabel; Zicovich-Wilson, Claudio M

    2015-09-28

    Periodic quantum-chemistry methods as implemented in the CRYSTAL14 code were considered to analyse the interaction of acid clinoptilolite with water. Initially adsorbed molecules hydrolyse the Al-O bonds, giving rise to defective dealuminated materials. A suitable and representative periodic model of the partially disordered hydrated H-zeolite is the primitive cell (18 T sites) of a decahydrated trialuminated structure of HEU topology. The water distribution inside the material cavities was initially investigated. The model considered for further dealumination was the most stable one from those generated through a combined force field Monte Carlo and ab initio optimization strategy. Optimizations and energy estimations were made at the hybrid DFT level of theory (PBE0 functional) with an atomic basis set of VDZP quality. The energetics of the different pathways involved in the dealumination process was addressed by considering the Gibbs free energy with thermal and zero-point corrections through phonon analysis. It arises that hydrated models exhibit protonated water clusters stabilized by different kinds of H-bonds. The first Al extraction is slightly more energetically favourable from T3 than T2 sites, but at the same time the latter is more probable owing to its larger Al population. However, concerning the second dealumination step, it is more favourable removing the Al atom from both remaining sites after a starting abstraction from T2 rather than T3. These facts determine that the most probable overall pathways go through a first Al removal from T2. The agreement with experimental results is discussed.

  19. Dihydrogen phosphate-water tape and layers vs dihydrogen phosphate layers tuned by hydrophobic isomeric pyridine-diamine functionalized molecules

    Science.gov (United States)

    Huang, Jing; Liu, Tong-Peng; Huo, Li-Hua; Deng, Zhao-Peng; Gao, Shan

    2017-01-01

    Assembly of six isomeric pyridine-diamine-based molecules, N,N‧-bis(pyridin-4-ylmethyl)ethane-1,2-diamine (M1), N,N‧-bis(pyridin-3-ylmethyl)ethane-1,2-diamine (M2), N,N‧-bis(pyridin-2-ylmethyl)ethane-1,2-diamine (M3), N,N‧-bis(pyridin-4-ylmethyl)propane-1,3-diamine (M4), N,N‧-bis(pyridin-3-ylmethyl)propane-1,2-diamine (M5), and N,N‧-bis(pyridin-2-ylmethyl)propane-1,3-diamine (M6), with phosphoric acid (H3PO4) in different ratio (1:2 and 1:4), leads to the formation of nine salts, H2M12+·2H2PO4-·4H2O (1), H2M22+·2H2PO4-·2H2O (2), H2M32+·2H2PO4-·2H2O (3), H4M14+·4H2PO4- (4), H4M24+·4H2PO4- (5), H4M34+·4H2PO4- (6), H2M42+·2H2PO4-·3H2O (7), 2H2M52+·4H2PO4-·2H3PO4 (8), and H2M62+·2H2PO4- (9), which have been characterized by elemental analysis, IR, TG, PL, powder and single-crystal X-ray diffraction. Structural analyses indicate that hydrogen-bonding patterns of H2PO4- anions, conformation of protonated cations can effectively influence the supramolecular architectures through diverse non-covalent interactions. Hydrous salts 1-3 and 7 present 2D and 3D host-guest supramolecular networks, in which the connection of H2PO4- anions and water molecules generates diverse tape and layer motifs. H2PO4- anions in anhydrous salts 4-6 interconnect with each other through hydrogen bonds to form two types of layers, which are joined by discrete H4M4+ cations into 3D inorganic-organic hybrid supramolecular networks. Salts 8-9 also present 2D and 3D host-guest supramolecular networks where the interconnection of H2PO4- anions and its combination with H3PO4 molecules leads to diverse layers. Luminescent analyses indicate that salts 1-9 exhibit violet and blue emission maximum in the range of 390-467 nm at room temperature.

  20. Combined quantum mechanics/molecular mechanics (QM/MM) simulations for protein-ligand complexes: free energies of binding of water molecules in influenza neuraminidase.

    Science.gov (United States)

    Woods, Christopher J; Shaw, Katherine E; Mulholland, Adrian J

    2015-01-22

    The applicability of combined quantum mechanics/molecular mechanics (QM/MM) methods for the calculation of absolute binding free energies of conserved water molecules in protein/ligand complexes is demonstrated. Here, we apply QM/MM Monte Carlo simulations to investigate binding of water molecules to influenza neuraminidase. We investigate five different complexes, including those with the drugs oseltamivir and peramivir. We investigate water molecules in two different environments, one more hydrophobic and one hydrophilic. We calculate the free-energy change for perturbation of a QM to MM representation of the bound water molecule. The calculations are performed at the BLYP/aVDZ (QM) and TIP4P (MM) levels of theory, which we have previously demonstrated to be consistent with one another for QM/MM modeling. The results show that the QM to MM perturbation is significant in both environments (greater than 1 kcal mol(-1)) and larger in the more hydrophilic site. Comparison with the same perturbation in bulk water shows that this makes a contribution to binding. The results quantify how electronic polarization differences in different environments affect binding affinity and also demonstrate that extensive, converged QM/MM free-energy simulations, with good levels of QM theory, are now practical for protein/ligand complexes.

  1. Construction of diverse supramolecular assemblies of dimetal subunits differing in coordinated water molecules via strong hydrogen bonding interactions: Synthesis, crystal structures and spectroscopic properties

    Indian Academy of Sciences (India)

    Sadhika Khullar; Sanjay K Mandal

    2014-09-01

    Three new supramolecular assemblies (constructed through strong hydrogen bonding) of [Co2(bpta)2(adc)(H2O)4](ClO4)2.2H2O (1), [Cu2(bpta)2(fum)(H2O)2](ClO4)2 (2) and [Cu2(bpta)2(tdc)(H2O) (ClO4)](ClO4).3H2O (3), which are synthesised by one pot self-assembly of the metal salt, bpta ligand and the corresponding dicarboxylate under the same reaction conditions, are reported (where adc = acetylene dicarboxylate, fum = fumarate, tdc = 2,5-thiophenedicarboxylate and bpta = N,N'-bis(2-pyridylmethyl)-tertbutylamine). These compounds have varying degrees of coordinatedwater molecules per dimetal subunits (four for 1, two for 2 and one for 3, respectively). Furthermore, the orientation of the coordinated water molecules in 1 and 2, with respect to the mono (carboxylato)-bridged dimetal subunit, is different (cis and trans, respectively). On the other hand, there is a coordinated perchlorate ion in 3 making the two metal centers inequivalent. Unlike 1 and 3, there are no lattice water molecules in 2. This difference in the dimetal subunit in 1-3 and the presence or absence of the lattice water molecules are the keys to forming the diverse supramolecular assemblies. In 1 and 3, the involvement of lattice water molecules in the construction of such assemblies is distinctly different. In case of 2, the formation of supramolecular assembly depends on the coordinated water molecule (trans to each other) and thus a ladder shaped supramolecular assembly is the result. The strength of hydrogen bonding observed in the networks of 1-3 is indicated in the O…O distances (2.596 Å to 3.160 Å) and the OH…O angles 124° to 176°. All are characterised by elemental analysis, FTIR spectroscopy and single crystal X-ray diffraction studies.

  2. Quasiphase Transition in a Single File of Water Molecules Encapsulated in (6,5) Carbon Nanotubes Observed by Temperature-Dependent Photoluminescence Spectroscopy

    Science.gov (United States)

    Ma, Xuedan; Cambré, Sofie; Wenseleers, Wim; Doorn, Stephen K.; Htoon, Han

    2017-01-01

    Molecules confined inside single-walled carbon nanotubes (SWCNTs) behave quite differently from their bulk analogues. In this Letter we present temperature-dependent (4.2 K up to room temperature) photoluminescence (PL) spectra of water-filled and empty single-chirality (6,5) SWCNTs. Superimposed on a linear temperature-dependent PL spectral shift of the empty SWCNTs, an additional stepwise PL spectral shift of the water-filled SWCNTs is observed at ˜150 K . With the empty SWCNTs serving as an ideal reference system, we assign this shift to temperature-induced changes occurring in the single-file chain of water molecules encapsulated in the tubes. Our molecular dynamics simulations further support the occurrence of a quasiphase transition of the orientational order of the water dipoles in the single-file chain.

  3. 1H NMR detection of immobilized water molecules within a strong distal hydrogen-bonding network of substrate-bound human heme oxygenase-1.

    Science.gov (United States)

    Syvitski, Ray T; Li, Yiming; Auclair, Karine; Ortiz De Montellano, Paul R; La Mar, Gerd N

    2002-12-04

    Solution 1H NMR is used to probe the environments of the donor protons of eight strong hydrogen bonds on the distal side of the heme substrate in the cyanide-inhibited, substrate-bound complex of human heme oxygenase, hHO. It is demonstrated that significant magnetization transfer from the bulk water signal to the eight labile protons does not result from chemical exchange, but from direct nuclear Overhauser effect due to the dipolar interaction of these labile protons with "ordered" water molecules. The enzyme labile proton to water proton distances are estimated at approximately 3 A. It is proposed that the role of the strong hydrogen-bonding network is to immobilize numerous water molecules which both stabilize the activated hydroperoxy species and funnel protons to the active site.

  4. Visual Surround Suppression in Schizophrenia

    Science.gov (United States)

    Tibber, Marc S.; Anderson, Elaine J.; Bobin, Tracy; Antonova, Elena; Seabright, Alice; Wright, Bernice; Carlin, Patricia; Shergill, Sukhwinder S.; Dakin, Steven C.

    2013-01-01

    Compared to unaffected observers patients with schizophrenia (SZ) show characteristic differences in visual perception, including a reduced susceptibility to the influence of context on judgments of contrast – a manifestation of weaker surround suppression (SS). To examine the generality of this phenomenon we measured the ability of 24 individuals with SZ to judge the luminance, contrast, orientation, and size of targets embedded in contextual surrounds that would typically influence the target’s appearance. Individuals with SZ demonstrated weaker SS compared to matched controls for stimuli defined by contrast or size, but not for those defined by luminance or orientation. As perceived luminance is thought to be regulated at the earliest stages of visual processing our findings are consistent with a suppression deficit that is predominantly cortical in origin. In addition, we propose that preserved orientation SS in SZ may reflect the sparing of broadly tuned mechanisms of suppression. We attempt to reconcile these data with findings from previous studies. PMID:23450069

  5. Adsorption of insulin peptide on charged single-walled carbon nanotubes: significant role of ordered water molecules.

    Science.gov (United States)

    Shen, Jia-Wei; Wu, Tao; Wang, Qi; Kang, Yu; Chen, Xin

    2009-06-02

    Ordered hydration shells: The more ordered hydration shells outside the charged CNT surfaces prevent more compact adsorption of the peptide in the charged CNT systems [picture: see text], but peptide binding strengths on the charged CNT surfaces are stronger due to the electrostatic interaction.Studies of adsorption dynamics and stability for peptides/proteins on single-walled carbon nanotubes (SWNTs) are of great importance for a better understanding of the properties and nature of nanotube-based biosystems. Herein, the dynamics and mechanism of the adsorption of the insulin chain B peptide on different charged SWNTs are investigated by explicit solvent molecular dynamics simulations. The results show that all types of surfaces effectively attract the model peptide. Water molecules play a significant role in peptide adsorption on the surfaces of charged carbon nanotubes (CNTs). Compared to peptide adsorption on neutral CNT surfaces, the more ordered hydration shells outside the tube prevent more compact adsorption of the peptide in charged CNT systems. This shield effect leads to a smaller conformational change and van der Waals interaction between the peptide and surfaces, but peptide binding strengths on charged CNT surfaces are stronger than those on the neutral CNT surface due to the strong electrostatic interaction. The result of these simulations implies the possibility of improving the binding strength of peptides/proteins on CNT surfaces, as well as keeping the integrity of the peptide/protein conformation in peptide/protein-CNT complexes by charging the CNTs.

  6. Toward an improved control of the fixed-node error in quantum Monte Carlo: The case of the water molecule

    CERN Document Server

    Caffarel, Michel; Giner, Emmanuel; Scemama, Anthony

    2016-01-01

    All-electron Fixed-node Diffusion Monte Carlo (FN-DMC) calculations for the nonrelativistic ground-state energy of the water molecule at equilibrium geometry are presented. The determinantal part of the trial wavefunction is obtained from a perturbatively selected Configuration Interaction calculation (CIPSI method) including up to about 1.4 million of determinants. Calculations are made using the cc-pCV$n$Z family of basis sets, with $n$=2 to 5. In contrast with most QMC works no re-optimization of the determinantal part in presence of a Jastrow is performed. For the largest cc-pCV5Z basis set the lowest upper bound for the ground-state energy reported so far of -76.43744(18) is obtained. The fixed-node energy is found to decrease regularly as a function of the cardinal number $n$ and the Complete Basis Set limit (CBS) associated with {\\it exact nodes} is easily extracted. The resulting energy of -76.43894(12) -in perfect agreement with the best experimentally derived value- is the most accurate theoretical ...

  7. Near infrared light-driven water oxidation in a molecule-based artificial photosynthetic device using an upconversion nano-photosensitizer

    NARCIS (Netherlands)

    Liu, X.; Chen, H.C.; Kong, X.; Zhang, Y.; Tu, L.; Chang, Y.; Wu, F.; Wang, T.; Reek, J.N.H.; Brouwer, A.M.; Zhang, H.

    2015-01-01

    We provide the first demonstration of a near infrared light driven water oxidation reaction in a molecule-based artificial photosynthetic device using an upconversion nano-photosensitizer. One very attractive advantage of this system is that using NIR light irradiation does not cause significant pho

  8. Normal vibrations and vibrational amplitudes of the water molecule in crystalline barium nitrite monohydrate, Ba(NO 2) 2 · H 2O

    Science.gov (United States)

    Eriksson, Anders; de Villepin, Jacqueline; Romain, François

    1986-01-01

    Infrared and Raman spectroscopy and normal coordinate analysis used to investigate the detailed forms of the internal vibrations and the librations of the water molecule in Ba(NO 2) 2 · H 2O. The asymmetric bonding situation is shown to result in normal vibrations that tend to give displacements more or less localized to one OH bond of the water molecule. Thus, the mixing of twisting and wagging produces two normal modes which are more like H(1) and H(2) out-of-plane displacement, respectively. The corresponding mixing of bending and rocking also occurs, but to a smaller extent. Vibrational amplitudes for the hydrogen nuclei of the water molecule are derived in two ways; from earlier diffraction studies and from the normal coordinate analysis. The agreement between the two sets of amplitude is found to be very good in the OH bond directions and in the out-of-plane direction, but somewhat poorer in the in-plane direction which is perpendicular to the OH bonds. Some systematic deviations from the equilibrium geometry of the water molecule as obtained by neutron diffraction are discussed in view of the calculated normal vibrations and the vibrational model used in the diffraction experiment.

  9. Bioavailability, Bioaccumulation and Biotransformation of arsenic in coral reef organisms surrounding an arsenic-rich marine shallow-water hydrothermal vent system in the coastal waters of Ambitle Island, Papua New Guinea

    Science.gov (United States)

    Pichler, T.; Wallschläger, D.; Price, R. E.

    2009-12-01

    Marine shallow-water hydrothermal systems are often enriched in biologically toxic elements, thus making them ideal natural analogs for coastal anthropogenic pollution. Here, we report our investigation of the bioavailability, bioaccumulation, and biotransformation of hydrothermally-derived arsenic into several coral reef organisms from the arsenic-rich marine shallow-water hydrothermal system of Tutum Bay, Ambitle Island, in northeastern Papua New Guinea. Hydrothermal venting provided bioavailable As by two major pathways throughout Tutum Bay: 1) easily-exchangeable As from hydrothermally influenced sediments to as far away as 200 m from focused venting, and 2) in surface seawaters, which may allow for biological uptake by phytoplankton and transfer up the food web. The soft coral Clavularia sp., the calcareous algae Halimeda sp., and the tunicate Polycarpa sp. collected from the hydrothermal area each displayed distinctly higher (up to 20 times) total arsenic compared to the control site, with increasing trends while approaching focused hydrothermal venting. Organic and inorganic arsenic species were extracted intact from the tissues of each organism, separated by anion exchange chromatography, and analyzed by inductively-coupled plasma-dynamic reaction cell-mass spectrometry. Overall, speciation patterns for Clavularia were similar for the control site versus the hydrothermal site, although the concentrations were much higher. Elevated concentrations of DMA and cationic forms of arsenic, most likely AB, in Clavularia, both from the control site and from the hydrothermal area suggest its metabolic pathway is not altered due to hydrothermal activity, and is similar to other marine organisms. Arsenic speciation patterns in Polycarpa were also similar for both sites, and suggests uptake of arsenic via food chain, containing neither As(III) nor As(V), but abundant excluded As and DMA. It is unclear if methylation is taking place within this organism or prior to

  10. Predictive relationships for the effects of triglyceride ester concentration and water uptake on solubility and partitioning of small molecules into lipid vehicles.

    Science.gov (United States)

    Cao, Yichen; Marra, Michelle; Anderson, Bradley D

    2004-11-01

    The ability to predict drug solubility and partitioning in triglyceride solvents from the chemical structures of the solute and the triglyceride would be highly useful in drug formulation development and in screening drug candidates for lipid solubility and possibly drug bioavailability. This study explores the role of triglyceride ester concentration on small molecule partitioning between lipid vehicles and water, including the effect of ester concentration on water uptake. The influence of solvated water is further examined in studies of small molecule solubility in dry and water saturated lipid vehicles varying in triglyceride ester concentration. A series of model solutes with varying hydrogen bond donating/accepting abilities was chosen for this study while triglyceride ester concentrations were varied by using squalane/tricaprylin solvent mixtures. General linear free energy solvation relationships having the form utilized previously by Abraham were obtained at each solvent composition. An examination of the solvent descriptors indicated that those descriptors representing the sensitivity of the solvent to the solute dipolarity/polarizability, s, and to the hydrogen bond acidity of the solute, a, vary systematically with the concentration of ester moieties in the solvent mixture. An empirical equation has been derived that offers the potential for predicting triglyceride/water partition coefficients and in certain cases, solubility in hydrated, fully-saturated triglyceride solvents for any small molecule for which Abraham solute descriptors can be obtained. Water uptake in triglyceride vehicles is shown to be approximately linear with water activity and may also be described by the empirical relationship developed for other solutes providing an adjustment is made in the value of its hydrogen bond acidity parameter. Water uptake enhances the solubility of benzamide and N-methylbenzamide and a modest "water-dragging" effect by N-methylbenzamide in the

  11. Thermodynamic properties of water molecules in the presence of cosolute depend on DNA structure: a study using grid inhomogeneous solvation theory

    Science.gov (United States)

    Nakano, Miki; Tateishi-Karimata, Hisae; Tanaka, Shigenori; Tama, Florence; Miyashita, Osamu; Nakano, Shu-ichi; Sugimoto, Naoki

    2015-01-01

    In conditions that mimic those of the living cell, where various biomolecules and other components are present, DNA strands can adopt many structures in addition to the canonical B-form duplex. Previous studies in the presence of cosolutes that induce molecular crowding showed that thermal stabilities of DNA structures are associated with the properties of the water molecules around the DNAs. To understand how cosolutes, such as ethylene glycol, affect the thermal stability of DNA structures, we investigated the thermodynamic properties of water molecules around a hairpin duplex and a G-quadruplex using grid inhomogeneous solvation theory (GIST) with or without cosolutes. Our analysis indicated that (i) cosolutes increased the free energy of water molecules around DNA by disrupting water–water interactions, (ii) ethylene glycol more effectively disrupted water–water interactions around Watson–Crick base pairs than those around G-quartets or non-paired bases, (iii) due to the negative electrostatic potential there was a thicker hydration shell around G-quartets than around Watson–Crick-paired bases. Our findings suggest that the thermal stability of the hydration shell around DNAs is one factor that affects the thermal stabilities of DNA structures under the crowding conditions. PMID:26538600

  12. The influence of water molecules on NdCl3·3C3H8O in the properties: A DFT study

    Science.gov (United States)

    Li, Na; Sun, Fuquan; Chen, Jiaping; Li, Kelu; Li, Shiyi; Zhao, Liang; Liu, Zhichang; Gao, Jinsen

    2017-09-01

    The catalytic activity of NdCl3-ROH-AlR3 is closely related to the amount of water in NdCl3. Usually NdCl3·6H2O has been dehydrated step by step to NdCl3·2H2O, however, the further dehydration process will be very difficult. In this work, we investigated the effect of added water molecules on structures and properties of NdCl3·3C3H8O, NdCl3·3C3H8O·H2O, and NdCl3·3C3H8O·2H2O, including bond length, angle, mulliken atomic charge, molecular electrostatic potential (MEP), HOMO (Highest Occupied Molecular Orbital) and LUMO (Lowest Unoccupied Molecular Orbital) energy, and natural bond orbital (NBO). All properties were calculated by density functional theory (DFT) using B3PW91 functional and basis set of 6-31G++**/SDDALL. It was found that the bond length of Ndsbnd Cl bond and bond angles of Cl3-Ndsbnd Cl2, O9-Ndsbnd O5, Cl3-Ndsbnd Cl4 could be directly affected due to the addition of water molecule. The MEP analysis revealed that the molecular reaction site should be located around Cl atom. Furthermore, analysis of mulliken atomic charges showed that charge of Nd atom as the active center of the reaction changed from 0.956 to 1.238 and then to 1.301 after addition of one water molecule and two water molecules respectively. HOMO and LUMO orbitals were carried out to investigate the stability of the system, the addition of two water molecules in the system enhanced the electron flow in the system. Also, NBO analysis was further performed to supply an in depth insight into the electronic structure, the distribution of valence electrons and bond orders, which all changed after the addition of water molecule. Therefore, it was necessary to convert NdCl3·2H2O to NdCl3 in order to achieve a higher catalytic activity.

  13. Water Splitting: Strongly Coupled Nafion Molecules and Ordered Porous CdS Networks for Enhanced Visible-Light Photoelectrochemical Hydrogen Evolution (Adv. Mater. 24/2016).

    Science.gov (United States)

    Zheng, Xue-Li; Song, Ji-Peng; Ling, Tao; Hu, Zhen Peng; Yin, Peng-Fei; Davey, Kenneth; Du, Xi-Wen; Qiao, Shi-Zhang

    2016-06-01

    T. Ling, X.-W. Du, S. Z. Qiao, and co-workers report strongly coupled Nafion molecules and ordered-porous CdS networks for visible-light water splitting. The image conceptually shows how the three-dimensional ordered structure effectively harvests incoming light. As described on page 4935, the inorganic CdS skeleton is homogeneously passivated by the organic Nafion molecules to facilitate hydrogen generation. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  14. The accommodation coefficient of water molecules on ice – cirrus cloud studies at the AIDA simulation chamber

    Directory of Open Access Journals (Sweden)

    J. Skrotzki

    2013-04-01

    Full Text Available Cirrus clouds and their impact on the Earth's radiative budget are subjects of current research. The processes governing the growth of cirrus ice particles are central to the radiative properties of cirrus clouds. At temperatures relevant to cirrus clouds, the growth of ice crystals smaller than a few microns in size is strongly influenced by the accommodation coefficient of water molecules on ice, αice, making this parameter relevant for cirrus cloud modeling. However, the experimentally determined magnitude of αice for cirrus temperatures is afflicted with uncertainties of almost three orders of magnitude, and values for αice derived from cirrus cloud data lack significance so far. This has motivated dedicated experiments at the cloud chamber AIDA (Aerosol Interactions and Dynamics in the Atmosphere to determine αice in the cirrus-relevant temperature interval between 190 K and 235 K under realistic cirrus ice particle growth conditions. The experimental data sets have been evaluated independently with two model approaches: the first relying on the newly developed model SIGMA (Simple Ice Growth Model for determining Alpha, the second one on an established model, ACPIM (Aerosol-Cloud-Precipitation Interaction Model. Within both approaches a careful uncertainty analysis of the obtained αice values has been carried out for each AIDA experiment. The results show no significant dependence of αice on temperature between 190 K and 235 K. In addition, we find no evidence for a dependence of αice on ice particle size or on water vapor supersaturation for ice particles smaller than 20 μm and supersaturations of up to 70%. The temperature-averaged and combined result from both models is αice = 0.7−0.5+0.3, which implies that αice may only exert a minor impact on cirrus clouds and their characteristics when compared to the assumption of αice =1. Impact on prior calculations of cirrus cloud properties, e.g., in climate models, with

  15. A hot water extract of Curcuma longa inhibits adhesion molecule protein expression and monocyte adhesion to TNF-α-stimulated human endothelial cells.

    Science.gov (United States)

    Kawasaki, Kengo; Muroyama, Koutarou; Yamamoto, Norio; Murosaki, Shinji

    2015-01-01

    The recruitment of arterial leukocytes to endothelial cells is an important step in the progression of various inflammatory diseases. Therefore, its modulation is thought to be a prospective target for the prevention or treatment of such diseases. Adhesion molecules on endothelial cells are induced by proinflammatory cytokines, including tumor necrosis factor-α (TNF-α), and contribute to the recruitment of leukocytes. In the present study, we investigated the effect of hot water extract of Curcuma longa (WEC) on the protein expression of adhesion molecules, monocyte adhesion induced by TNF-α in human umbilical vascular endothelial cells (HUVECs). Treatment of HUVECs with WEC significantly suppressed both TNF-α-induced protein expression of adhesion molecules and monocyte adhesion. WEC also suppressed phosphorylation and degradation of nuclear factor of kappa light polypeptide gene enhancer in B-cells inhibitor, alpha (IκBα) induced by TNF-α in HUVECs, suggesting that WEC inhibits the NF-κB signaling pathway.

  16. Suppressing the fragmentation of fragile molecules in helium nanodroplets by co-embedding with water: Possible role of the electric dipole moment

    CERN Document Server

    Ren, Yanfei

    2007-01-01

    When fragile molecules such as glycine, polyglicine, alkanes, and alkanethiols are embedded in liquid helium nanodroplets, electron-impact ionization of the beam leads to fragmentation which is as extensive as that of isolated gas-phase molecules. However, it turns out that if a few molecules of water are co-embedded with the peptide and alkane chains, their fragmentation is drastically reduced or completely eliminated. On the other hand, the fragmentation of alkanethiols remains unaffected. On the basis of these observations, it is proposed that the fragmentation "buffering" effect may correlate with the magnitude of the impurity's electric dipole moment, which steers the migration of the ionizing He^+ hole in the droplet.

  17. A theoretical study of water clusters: the relation between hydrogen-bond topology and interaction energy from quantum-chemical computations for clusters with up to 22 molecules.

    Science.gov (United States)

    Lenz, Annika; Ojamäe, Lars

    2005-05-07

    Quantum-chemical calculations of a variety of water clusters with eight, ten and twelve molecules were performed, as well as for selected clusters with up to 22 water molecules. Geometry optimizations were carried out at the B3LYP/cc-pVDZ level and single-point energies were calculated at the B3LYP/aug-cc-pVDZ level for selected clusters. The electronic energies were studied with respect to the geometry of the oxygen arrangement and six different characteristics of the hydrogen-bond arrangement in the cluster. Especially the effect of the placement of the non-hydrogen bonding hydrogens on the interaction energy was studied. Models for the interaction energy with respect to different characteristics of the hydrogen-bond arrangement were derived through least-square fits. The results from the study of the clusters with eight, ten and twelve molecules are used to predict possible low-energy structures for various shapes of clusters with up to 22 molecules.

  18. The Calculation of Lyapunov Exponent of Water Molecules Vibration System%基于水分子振动体系的Lyapunov指数的计算

    Institute of Scientific and Technical Information of China (English)

    刘松红; 庞成群

    2012-01-01

    采用wolf重构法改进了水分子振动体系最大Lyapunov指数的计算,通过对水分子振动体系的最大Lyapunov指数的计算,得到了计算水分子振动体系的最大Lyapunov指数合适的初始长度、延迟时间以及总的演化时间。%By adopting wolf reconstruction method and improving the method, we gained the expression of the maximum Lyapunov exponent of water molecules vibration system o From the results of calculating the maximum Lyapunov exponent of water molecules vibration system, we received the appropriate initial length, duration and the total evolution time.

  19. Deprotonation states of the two active site water molecules regulate the binding of protein phosphatase 5 with its substrate: a molecular dynamics study.

    Science.gov (United States)

    Wang, Lingyun; Yan, Feng

    2017-07-20

    Protein phosphatase 5 (PP5), mainly localized in human brain, can dephosphorylate tau protein whose high level of phosphorylation is related to Alzheimer's disease. Similar to other protein phosphatases, PP5 has a conserved motif in the catalytic domain that contains two binding sites for manganese (Mn(2+) ) ions. Structural data indicate that two active site water molecules, one bridging the two Mn(2+) ions and the other terminally coordinated with one of the Mn(2+) ions (Mn1), are involved in catalysis. Recently, a density functional theory study revealed that the two water molecules can be both deprotonated to keep a neutral active site for catalysis. The theoretical study gives us an insight into the catalytic mechanism of PP5, but the knowledge of how the deprotonation states of the two water molecules affect the binding of PP5 with its substrate is still lacking. To approach this problem, molecular dynamics simulations were performed to model the four possible deprotonation states. Through structural, dynamical and energetic analyses, the results demonstrate that the deprotonation states of the two water molecules affect the structure of the active site including the distance between the two Mn(2+) ions and their coordination, impact the interaction energy of residues R275, R400 and H304 which directly interact with the substrate phosphoserine, and mediate the dynamics of helix αJ which is involved in regulation of the enzyme's activity. Furthermore, the deprotonation state that is preferable for PP5 binding of its substrate has been identified. These findings could provide new design strategy for PP5 inhibitor. © 2017 The Protein Society.

  20. Failure mechanism of Mesozoic soft rock roadway in Shajihai coal mine and its surrounding rock control

    Institute of Scientific and Technical Information of China (English)

    Yuan Yue; Zhu Yongjian; Wang Weijun; Yu Weijian

    2014-01-01

    In view of the buckling failure caused by large deformation of Mesozoic soft rock roadway in Shajihai mining area, such as serious roof fall, rib spalling, floor heave, etc., based on the detail site investigation, theoretical analysis, mineral composition test, microstructure test, water-physical property test and field experiments were carried out. And we revealed the compound failure mechanism of Mesozoic soft rock roadway in Shajihai mining area, namely the molecule expansion-shear slip of weak structural plane-construction disturbance. On this basis, the coupling support technology whose core is constant resistance with large deformation bolt was proposed. The feature of this supporting technology is that a new type of structural composite material was used, which makes the supporting system not only has the ideal deformation characteristics, but also has high supporting resistance. Thus the fully release of plastic energy within surrounding rock and reasonable control of the thickness of the plastic ring were realized. Then the differential deformation between the surrounding rock and support was eliminated by the secondary coupling support of bolt–mesh–cable, and the bolt with high strength was applied in the base angle to control floor. Eventually the collaborative bearing system of surrounding rock–support was formed. Through field tests the validity and rationality of support was also verified.

  1. Accounting for target flexibility and water molecules by docking to ensembles of target structures: the HCV NS5B palm site I inhibitors case study.

    Science.gov (United States)

    Barreca, Maria Letizia; Iraci, Nunzio; Manfroni, Giuseppe; Gaetani, Rosy; Guercini, Chiara; Sabatini, Stefano; Tabarrini, Oriana; Cecchetti, Violetta

    2014-02-24

    The introduction of new anti-HCV drugs in therapy is an imperative need and is necessary with a view to develop an interferon-free therapy. Thus, the discovery and development of novel small molecule inhibitors of the viral NS5B polymerase represent an exciting area of research for many pharmaceutical companies and academic groups. This study represents a contribution to this field and relies on the identification of the best NS5B model(s) to be used in structure-based computational approaches aimed at identifying novel non-nucleoside inhibitors of one of the protein allosteric sites, namely, palm site I. First, the NS5B inhibitors at palm site I were classified as water-mediated or nonwater-mediated ligands depending on their ability to interact with or displace a specific water molecule. Then, we took advantage of the available X-ray structures of the NS5B/ligand complexes to build different models of protein/water combinations, which were used to investigate the influence on docking studies of solvent sites as well as of the influence of the protein conformations. As the overall trend, we observed improved performance in the docking results of the water-mediated inhibitors by inclusion of explicit water molecules, with an opposite behavior generally happening for the nonwater-mediated inhibitors. The best performing target structures for the two ligand sets were then used for virtual screening simulations of a library containing the known NS5B inhibitors along with related decoys to assess the best performing targets ensembles on the basis of their ability to discriminate active and inactive compounds as well as to generate the correct binding modes. The parallel use of different protein structures/water sets outperformed the use of a single target structure, with the two-protein 3H98/2W-2FVC/7W and 3HKY/NoW-3SKE/NoW models resulting in the best performing ensembles for water-mediated inhibitors and nonwater-mediated inhibitors, respectively. The information

  2. Isolating Site-Specific Spectral Signatures of Individual Water Molecules in H-Bonded Networks with Isotopomer-Selective Ir-Ir Double Resonance Vibrational Predissociation Spectroscopy

    Science.gov (United States)

    Wolke, Conrad T.; Johnson, Mark

    2016-06-01

    We will discuss an experimental method that directly yields the embedded correlations between the two OH stretches and the intramolecular bending modes associated with a single H2O water molecule embedded in an otherwise all-D isotopologue. This is accomplished using isotopomer-selective IR-IR hole-burning on the Cs+(D2O)5(H2O) clusters formed by gas-phase exchange of a single, intact H2O molecule for D2O in the Cs+(D2O)6 ion. The OH stretching pattern of the Cs+(H2O)6 isotopologue is accurately recovered by superposition of the isotopomer spectra, thus establishing that the H2O incorporation is random and that the OH stretching manifold is largely due to contributions from decoupled water molecules. This behavior enables a powerful new way to extract structural information from vibrational spectra of size-selected clusters by explicitly identifying the local environments responsible for specific infrared features. Extension of this method to address the degree to which OH stretches are decoupled in the protonated water clusters will also be discussed.

  3. Binaural Rendering in MPEG Surround

    Directory of Open Access Journals (Sweden)

    Kristofer Kjörling

    2008-04-01

    Full Text Available This paper describes novel methods for evoking a multichannel audio experience over stereo headphones. In contrast to the conventional convolution-based approach where, for example, five input channels are filtered using ten head-related transfer functions, the current approach is based on a parametric representation of the multichannel signal, along with either a parametric representation of the head-related transfer functions or a reduced set of head-related transfer functions. An audio scene with multiple virtual sound sources is represented by a mono or a stereo downmix signal of all sound source signals, accompanied by certain statistical (spatial properties. These statistical properties of the sound sources are either combined with statistical properties of head-related transfer functions to estimate “binaural parameters” that represent the perceptually relevant aspects of the auditory scene or used to create a limited set of combined head-related transfer functions that can be applied directly on the downmix signal. Subsequently, a binaural rendering stage reinstates the statistical properties of the sound sources by applying the estimated binaural parameters or the reduced set of combined head-related transfer functions directly on the downmix. If combined with parametric multichannel audio coders such as MPEG Surround, the proposed methods are advantageous over conventional methods in terms of perceived quality and computational complexity.

  4. Reduced surround inhibition in musicians.

    Science.gov (United States)

    Shin, Hae-Won; Kang, Suk Y; Hallett, Mark; Sohn, Young H

    2012-06-01

    To investigate whether surround inhibition (SI) in the motor system is altered in professional musicians, we performed a transcranial magnetic stimulation (TMS) study in 10 professional musicians and 15 age-matched healthy non-musicians. TMS was set to be triggered by self-initiated flexion of the index finger at different intervals ranging from 3 to 1,000 ms. Average motor evoked potential (MEP) amplitudes obtained from self-triggered TMS were normalized to average MEPs of the control TMS at rest and expressed as a percentage. Normalized MEP amplitudes of the abductor digiti minimi (ADM) muscles were compared between the musicians and non-musicians with the primary analysis being the intervals between 3 and 80 ms (during the movement). A mixed-design ANOVA revealed a significant difference in normalized ADM MEPs during the index finger flexion between groups, with less SI in the musicians. This study demonstrated that the functional operation of SI is less strong in musicians than non-musicians, perhaps due to practice of movement synergies involving both muscles. Reduced SI, however, could lead susceptible musicians to be prone to develop task-specific dystonia.

  5. Binaural Rendering in MPEG Surround

    Science.gov (United States)

    Breebaart, Jeroen; Villemoes, Lars; Kjörling, Kristofer

    2008-12-01

    This paper describes novel methods for evoking a multichannel audio experience over stereo headphones. In contrast to the conventional convolution-based approach where, for example, five input channels are filtered using ten head-related transfer functions, the current approach is based on a parametric representation of the multichannel signal, along with either a parametric representation of the head-related transfer functions or a reduced set of head-related transfer functions. An audio scene with multiple virtual sound sources is represented by a mono or a stereo downmix signal of all sound source signals, accompanied by certain statistical (spatial) properties. These statistical properties of the sound sources are either combined with statistical properties of head-related transfer functions to estimate "binaural parameters" that represent the perceptually relevant aspects of the auditory scene or used to create a limited set of combined head-related transfer functions that can be applied directly on the downmix signal. Subsequently, a binaural rendering stage reinstates the statistical properties of the sound sources by applying the estimated binaural parameters or the reduced set of combined head-related transfer functions directly on the downmix. If combined with parametric multichannel audio coders such as MPEG Surround, the proposed methods are advantageous over conventional methods in terms of perceived quality and computational complexity.

  6. Energy transfer in complexes of water-soluble quantum dots and chlorin e6 molecules in different environments.

    Science.gov (United States)

    Martynenko, Irina V; Orlova, Anna O; Maslov, Vladimir G; Baranov, Alexander V; Fedorov, Anatoly V; Artemyev, Mikhail

    2013-01-01

    The photoexcitation energy transfer is found and investigated in complexes of CdSe/ZnS cationic quantum dots and chlorin e6 molecules formed by covalent bonding and electrostatic interaction in aqueous solution and in porous track membranes. The quantum dots and chlorin e6 molecules form stable complexes that exhibit Förster resonance energy transfer (FRET) from quantum dots to chlorin e6 regardless of complex formation conditions. Competitive channels of photoexcitation energy dissipation in the complexes, which hamper the FRET process, were found and discussed.

  7. Structures of the Ca2+-regulated photoprotein obelin Y138F mutant before and after bioluminescence support the catalytic function of a water molecule in the reaction.

    Science.gov (United States)

    Natashin, Pavel V; Ding, Wei; Eremeeva, Elena V; Markova, Svetlana V; Lee, John; Vysotski, Eugene S; Liu, Zhi-Jie

    2014-03-01

    Ca(2+)-regulated photoproteins, which are responsible for light emission in a variety of marine coelenterates, are a highly valuable tool for measuring Ca(2+) inside living cells. All of the photoproteins are a single-chain polypeptide to which a 2-hydroperoxycoelenterazine molecule is tightly but noncovalently bound. Bioluminescence results from the oxidative decarboxylation of 2-hydroperoxycoelenterazine, generating protein-bound coelenteramide in an excited state. Here, the crystal structures of the Y138F obelin mutant before and after bioluminescence are reported at 1.72 and 1.30 Å resolution, respectively. The comparison of the spatial structures of the conformational states of Y138F obelin with those of wild-type obelin gives clear evidence that the substitution of Tyr by Phe does not affect the overall structure of both Y138F obelin and its product following Ca(2+) discharge compared with the corresponding conformational states of wild-type obelin. Despite the similarity of the overall structures and internal cavities of Y138F and wild-type obelins, there is a substantial difference: in the cavity of Y138F obelin a water molecule corresponding to W2 in wild-type obelin is not found. However, in Ca(2+)-discharged Y138F obelin this water molecule now appears in the same location. This finding, together with the observed much slower kinetics of Y138F obelin, clearly supports the hypothesis that the function of a water molecule in this location is to catalyze the 2-hydroperoxycoelenterazine decarboxylation reaction by protonation of a dioxetanone anion before its decomposition into the excited-state product. Although obelin differs from other hydromedusan Ca(2+)-regulated photoproteins in some of its properties, they are believed to share a common mechanism.

  8. Excitation of water molecules by electron impact with formation of OH-radicals in the A{sup 2}{Sigma}{sup +} state

    Energy Technology Data Exchange (ETDEWEB)

    Khodorkovskii, M A; Murashov, S V [Saint-Petersburg State Polytechnic University, 195251, Saint-Petersburg (Russian Federation); Artamonova, T O; Rakcheeva, L P; Beliaeva, A A; Shakhmin, A L [Russian Scientific Center ' Applied Chemistry' , 197198, Saint-Petersburg (Russian Federation); Michael, D [General Electric Global Research Center, Niskayuna, NY 12309 (United States); Timofeev, N A; Mel' nikov, A S; Shevkunov, I A [Saint-Petersburg State University, 198904, Petrodvorets (Russian Federation); Zissis, G, E-mail: mkhodorkovskii@rscac.spb.r [Universite Touluse 3-Paul Sabatier, LAPLASE Building 3R2, 118rte de Narbonne, F-31062 Touluse Cedex 9 (France)

    2009-11-14

    The excitation cross-sections of the OH-radical band A{sup 2}{Sigma}{sup +} -> X{sup 2} (v' = 0 -> v'' = 0, v' = 1 -> v'' = 1) were measured. OH-radicals were formed during dissociation of water molecules by electron impact in the conditions of crossing of supersonic molecular and electron beams in the energy range 10-120 eV. Measurements were conducted at temperatures of 50, 80 and 200 K. It was shown that the excitation function had a sharp maximum in the region of low energies (at 16 eV) and an extended plateau up to 120 eV. It is proved that there are two channels of molecule dissociation with formation OH (A{sup 2}{Sigma}{sup +}) through excitation of either the triplet b{sup 3}A{sub 1} or the singlet B{sup 1}A{sub 1} states of H{sub 2}O molecules. The form of the excitation function essentially depends on the temperature of water vapours in the beam. With the decrease of the water molecule temperature the height of the plateau in the region 30-120 eV decreases in comparison with that of the peak at 16 eV. The absolute value of the excitation cross-section of the OH band at the temperature 50 K has been measured. It is equal to (1.6 +- 0.5) x 10{sup -18} cm{sup 2} in the maximum at 16 eV. The ratio of cross-sections of bands 1-1 and 0-0 weakly depends on the energy of the exciting electron in the range 12-120 eV and is equal to 0.28 +- 0.05. The appearance threshold is equal to (9.1 +- 0.5) eV.

  9. Librational modes of the water molecules in barium and strontium halide monohydrates, MX 2 · 1H 2O (M = Ba, Sr; X = Cl, Br, I)

    Science.gov (United States)

    Lutz, H. D.; Christian, H.

    1983-09-01

    The IR and Raman spectra of the isotypic alkaline earth halide monohydrates, MX 2 · 1H 2O, with M = Sr, Ba and X = Cl, Br, I, and of deuterated samples are presented for the range 200-700 cm -1 and discussed in terms of normal modes, assignment, coupling, correlation with structure data, and temperature dependence of both the H 2O (D 2O) and the HDO librational modes. The normal modes of the out-of-plane librations of HDO molecules are of the wagging and twisting type rather than H and D out-of-plane vibrations [4], at least for water molecules with C2v or nearly C2v symmetry. Thus the observed H 2O/HDO isotopic shifts can be used as a criterion for assigning the H 2O librations. The librational modes of the halide monohydrates (with tetrahedrally coordinated water oxygen atoms) are found in the order ν Rγ ≫ ν Rt ≫ ν Rr. The intensities of the IR and Raman spectra are in the order Rγ ≫ Rr ≫ Rt (or ˜ Rt in the case of strongly distorted H 2O molecules) and Rt ≫ Rr ≫ Rγ, respectively. Correlations of the H 2O librational modes with structural or bonding data are restricted by frequency shifts due to vibrational coupling and by the fact that the oxygen and the hydrogen atoms of the water molecules are generally affected in a different manner by bond interactions. However, in the case of the twisting vibrations, there are clear correlations with both the size of the metal ions, i.e. increase of ν Rt with decreasing size, and the intermolecular bonding of the hydrogen atoms, as shown by the OH stretching frequencies, i.e. increase of ν Rt with decreasing ν OH.

  10. Bonded hydrogen and hydrogen bonding in reciprocal space. Simulation of diffraction by a water molecule and dimer

    NARCIS (Netherlands)

    Poorthuis, G.H.A.; Feil, D.

    1994-01-01

    There seems to be increasing interest in the electron density distribution in molecules and crystals. In particular, the effect of polarization due to internal fields in condensed matter is studied. X-ray diffraction data can contribute to the knowledge required. As the effects of polarization on di

  11. Molecule capture by olfactory antennules: mantis shrimp.

    Science.gov (United States)

    Stacey, Mark T; Mead, Kristina S; Koehl, Mimi A R

    2002-01-01

    A critical step in the process of olfaction is the movement of odorant molecules from the environment to the surface of a chemosensory structure. Many marine crustaceans capture odorant molecules with arrays of chemosensory sensilla (aesthetascs) on antennules that they flick through the water. We developed a model to calculate molecule flux to the surfaces of aesthetascs in order to study how the size, aesthetasc spacing, and flick kinematics of olfactory antennules affect their performance in capturing molecules from the surrounding water. Since the three-dimensional geometry of an aesthetasc-bearing antennule is complex, dynamically-scaled physical models can often provide an efficient method of determining the fluid velocity field through the array. Here we present a method to optimize the incorporation of such measured velocity vector fields into a numerical simulation of the advection and diffusion of odorants to aesthetasc surfaces. Furthermore, unlike earlier models of odorant interception by antennae, our model incorporates odorant concentration distributions that have been measured in turbulent ambient flows. By applying our model to the example of the olfactory antennules of mantis shrimp, we learned that flicking velocity can have profound effects on odorant flux to the aesthetascs if they operate in the speed range in which the leakiness of the gaps between the aesthetascs to fluid movement is sensitive to velocity. This sensitivity creates an asymmetry in molecule fluxes between outstroke and return stroke, which results in an antennule taking discrete samples in space and time, i.e. "sniffing". As stomatopods grow and their aesthetasc Reynolds number increases, the aesthetasc arrangement on the antennule changes in a way that maintains these asymmetries in leakiness and molecule flux between the outstroke and return stroke, allowing the individual to continue to take discrete samples as it develops.

  12. Specific Na+ and K+ Cation Effects on the Interfacial Water Molecules at the Air/Aqueous Salt Solution Interfaces Probed with Non-resonant Second Harmonic Generation (SHG)

    CERN Document Server

    Bian, Hong-tao; Guo, Yuan; Wang, Hong-fei

    2008-01-01

    Here we report the polarization dependent non-resonant second harmonic generation (SHG) measurement of the interfacial water molecules at the aqueous solution of the following salts: NaF, NaCl, NaBr, KF, KCl, and KBr. Through quantitative polarization analysis of the SHG data,the orientational parameter D value and the relative surface density of the interfacial water molecules at these aqueous solution surfaces were determined. From these results we found that addition of each of the six salts caused increase of the thickness of the interfacial water layer at the surfaces to a certain extent. Noticeably, both the cations and the anions contributed to the changes, and the abilities to increase the thickness of the interfacial water layer were in the following order: KBr > NaBr > KCl > NaCl ~ NaF > KF. Since these changes can not be factorized into individual anion and cation contributions, there are possible ion pairing or association effects, especially for the NaF case. We also found that the orientational ...

  13. Effect of water molecules on the fluorescence enhancement of Aflatoxin B1 mediated by Aflatoxin B1:beta-cyclodextrin complexes. A theoretical study.

    Science.gov (United States)

    Ramírez-Galicia, Guillermo; Garduño-Juárez, Ramón; Gabriela Vargas, M

    2007-01-01

    In order to explain the observed fluorescence enhancement of Aflatoxin B1 (AFB1) when forming AFB1:beta-cyclodextrin (AFB1:beta-CD) inclusion complexes, we have performed a theoretical (quantum chemistry calculations) study of AFB1 and AFB1:beta-CD in vacuum and in the presence of aqueous solvent. The AM1 method was used to calculate the absorption and emission wavelengths of these molecules. With the help of density functional theory (DFT) and time-dependent DFT (TDDFT) vibrational frequencies and related excitation energies of AFB1 and AFB1.(H2O)m = 4,5,6,11 were calculated. On the basis of these calculations we propose a plausible mechanism for the fluorescence enhancement of AFB1 in the presence of beta-CD: (1) before photoexcitation of AFB1 to its S1 excited state, there is a vibrational coupling between the vibrational modes involving the AFB1 carbonyl groups and the bending modes of the nearby water molecules (CG + WM); (2) these interactions allow a thermal relaxation of the excited AFB1 molecules that results in fluorescence quenching; (3) when the AFB1 molecules form inclusion complexes with beta-CD the CG + WM interaction decreases; and (4) this gives rise to a fluorescence enhancement.

  14. Molecule nanoweaver

    Science.gov (United States)

    Gerald, II; Rex E.; Klingler, Robert J.; Rathke, Jerome W.; Diaz, Rocio; Vukovic, Lela

    2009-03-10

    A method, apparatus, and system for constructing uniform macroscopic films with tailored geometric assemblies of molecules on the nanometer scale. The method, apparatus, and system include providing starting molecules of selected character, applying one or more force fields to the molecules to cause them to order and condense with NMR spectra and images being used to monitor progress in creating the desired geometrical assembly and functionality of molecules that comprise the films.

  15. Phase-transfer energetics of small-molecule alcohols across the water-hexane interface: molecular dynamics simulations using charge equilibration models.

    Science.gov (United States)

    Bauer, Brad A; Zhong, Yang; Meninger, David J; Davis, Joseph E; Patel, Sandeep

    2011-04-01

    We study the water-hexane interface using molecular dynamics (MD) and polarizable charge equilibration (CHEQ) force fields. Bulk densities for TIP4P-FQ water and hexane, 1.0086±0.0002 and 0.6378±0.0001 g/cm(3), demonstrate excellent agreement with experiment. Interfacial width and interfacial tension are consistent with previously reported values. The in-plane component of the dielectric permittivity (ɛ(||)) for water is shown to decrease from 81.7±0.04 to unity, transitioning longitudinally from bulk water to bulk hexane. ɛ(||) for hexane reaches a maximum in the interface, but this term represents only a small contribution to the total dielectric constant (as expected for a non-polar species). Structurally, net orientations of the molecules arise in the interfacial region such that hexane lies slightly parallel to the interface and water reorients to maximize hydrogen bonding. Interfacial potentials due to contributions of the water and hexane are calculated to be -567.9±0.13 and 198.7±0.01 mV, respectively, giving rise to a total potential in agreement with the range of values reported from previous simulations of similar systems. Potentials of mean force (PMF) calculated for methanol, ethanol, and 1-propanol for the transfer from water to hexane indicate an interfacial free energy minimum, corresponding to the amphiphilic nature of the molecules. The magnitudes of transfer free energies were further characterized from the solvation free energies of alcohols in water and hexane using thermodynamic integration. This analysis shows that solvation free energies for alcohols in hexane are 0.2-0.3 kcal/mol too unfavorable, whereas solvation of alcohols in water is approximately 1 kcal/mol too favorable. For the pure hexane-water interfacial simulations, we observe a monotonic decrease of the water dipole moment to near-vacuum values. This suggests that the electrostatic component of the desolvation free energy is not as severe for polarizable models than for

  16. Dual reorientation relaxation routes of water molecules in oxyanion’s hydration shell: A molecular geometry perspective

    Energy Technology Data Exchange (ETDEWEB)

    Xie, Wen Jun; Yang, Yi Isaac; Gao, Yi Qin, E-mail: gaoyq@pku.edu.cn [Institute of Theoretical and Computational Chemistry, College of Chemistry and Molecular Engineering and Biodynamic Optical Imaging Center, Peking University, Beijing 100871 (China)

    2015-12-14

    In this study, we examine how complex ions such as oxyanions influence the dynamic properties of water and whether differences exist between simple halide anions and oxyanions. Nitrate anion is taken as an example to investigate the hydration properties of oxyanions. Reorientation relaxation of its hydration water can occur through two different routes: water can either break its hydrogen bond with the nitrate to form one with another water or switch between two oxygen atoms of the same nitrate. The latter molecular mechanism increases the residence time of oxyanion’s hydration water and thus nitrate anion slows down the translational motion of neighbouring water. But it is also a “structure breaker” in that it accelerates the reorientation relaxation of hydration water. Such a result illustrates that differences do exist between the hydration of oxyanions and simple halide anions as a result of different molecular geometries. Furthermore, the rotation of the nitrate solute is coupled with the hydrogen bond rearrangement of its hydration water. The nitrate anion can either tilt along the axis perpendicularly to the plane or rotate in the plane. We find that the two reorientation relaxation routes of the hydration water lead to different relaxation dynamics in each of the two above movements of the nitrate solute. The current study suggests that molecular geometry could play an important role in solute hydration and dynamics.

  17. Structural Changes of Water Molecules Upon the Reduction of Quinones in The Reaction Center from Rhodobactery Sphaeroides

    Institute of Scientific and Technical Information of China (English)

    T.Iwata; M.L.Paddock; M.Y.Okamura; H.Kandori

    2007-01-01

    1 Results The photosynthetic bacterial reaction center (RC) is a membrane protein complex.The RC is composed of three protein subunits and redox components such as bacteriochlorophylls, bacteriopheophytins,and quinones.The RC performs the photochemical electron transfer from the bacteriochlorophyll dimer through a series of electron donor and acceptor molecules to a secondary quinone,QB.QB accepts electrons from a primary quinone,QA,in two sequential electron transfer reactions.The second electron trans...

  18. An application of the novel quantum mechanical/molecular mechanical method combined with the theory of energy representation: An ionic dissociation of a water molecule in the supercritical water.

    Science.gov (United States)

    Takahashi, Hideaki; Satou, Wataru; Hori, Takumi; Nitta, Tomoshige

    2005-01-22

    A novel quantum chemical approach recently developed has been applied to an ionic dissociation of a water molecule (2H(2)O-->H(3)O(+)+OH(-)) in ambient and supercritical water. The method is based on the quantum mechanical/molecular mechanical (QM/MM) simulations combined with the theory of energy representation (QM/MM-ER), where the energy distribution function of MM solvent molecules around a QM solute serves as a fundamental variable to determine the hydration free energy of the solute according to the rigorous framework of the theory of energy representation. The density dependence of the dissociation free energy in the supercritical water has been investigated for the density range from 0.1 to 0.6 g/cm(3) with the temperature fixed at a constant. It has been found that the product ionic species significantly stabilizes in the high density region as compared with the low density. Consequently, the dissociation free energy decreases monotonically as the density increases. The decomposition of the hydration free energy has revealed that the entropic term (-TDeltaS) strongly depends on the density of the solution and dominates the behavior of the dissociation free energy with respect to the variation of the density. The increase in the entropic term in the low density region can be attributed to the decrease in the translational degrees of freedom brought about by the aggregation of solvent water molecules around the ionic solute.

  19. Borehole geophysical, fluid, and hydraulic properties within and surrounding the freshwater/saline-water transition zone, San Antonio segment of the Edwards aquifer, south-central Texas, 2010-11

    Science.gov (United States)

    Thomas, Jonathan V.; Stanton, Gregory P.; Lambert, Rebecca B.

    2012-01-01

    The freshwater zone of the San Antonio segment of the Edwards aquifer is used by residents of San Antonio and numerous other rapidly growing communities in south-central Texas as their primary water supply source. This freshwater zone is bounded to the south and southeast by a saline-water zone with an intermediate zone transitioning from freshwater to saline water, the transition zone. As demands on this water supply increase, there is concern that the transition zone could potentially move, resulting in more saline water in current supply wells. Since 1985, the U.S. Geological Survey (USGS), San Antonio Water System (SAWS), and other Federal and State agencies have conducted studies to better understand the transition zone.

  20. Water-dispersible nanoparticles via interdigitation of sodium dodecylsulphate molecules in octadecylamine-capped gold nanoparticles at a liquid-liquid interface

    Indian Academy of Sciences (India)

    Anita Swami; Amol Jadhav; Ashavani Kumar; Suguna D Adyanthaya; Murali Sastry

    2003-10-01

    This paper describes the formation of water-dispersible gold nanoparticles capped with a bilayer of sodium dodecylsulphate (SDS) and octadecylamine (ODA) molecules. Vigorous shaking of a biphasic mixture consisting of ODA-capped gold nanoparticles in chloroform and SDS in water results in the rapid phase transfer of ODA-capped gold nanoparticles from the organic to the aqueous phase, the latter acquiring a pink, foam-like appearance in the process. Drying of the coloured aqueous phase results in the formation of a highly stable, reddish powder of gold nanoparticles that may be readily redispersed in water. The water-dispersible gold nanoparticles have been investigated by UV-Vis spectroscopy, differential scanning calorimetry (DSC), thermogravimetric analysis (TGA), and Fourier transform infrared spectroscopy (FTIR). These studies indicate the presence of interdigitated bilayers consisting of an ODA primary monolayer directly coordinated to the gold nanoparticle surface and a secondary monolayer of SDS, this secondary monolayer providing sufficient hydrophilicity to facilitate gold nanoparticle transfer into water and rendering them water-dispersible.

  1. Absolute Orientation of Molecules with Competing Hydrophilic Head Groups at the Air/Water Interface Probed with Sum Frequency Generation Vibrational Spectroscopy

    Institute of Scientific and Technical Information of China (English)

    Feng Wang; Zhi Huang; Zhifeng Cui; Hongfei Wang

    2009-01-01

    The constructive or destructive spectral interference between the molecular groups oriented up and down at the interface in the sum-frequency generation (SFG) spectra provides a direct measurement of the absolute orientation of these molecular groups. This simple approach can be employed to interrogate absolute molecular orientations other than using the complex absolute phase measurement in the SFG studies. We used the -CN group in the p-cyanophenol (PCP) molecule as the internal phase standard, and we measured the phases of the SFG fields of the -CN groups in the 3,5-dimethyl-4-hydroxy-benzonitrile (35DMHBN)and 2,6-dimethyl-4-hydroxy-benzonitrile (26DMHBN) at the air/water interface by measuring the SFG spectra of the aqueous surfaces of the mixtures of the PCP, 35DMHBN, and 26DMHBN solutions. The results showed that the 35DMHBN had its -CN group pointing into the aqueous phase; while the 26DMHBN, similar to the PCP, had its -CN group pointing away from the aqueous phase. The tilt angles of the -CN group for both the 35DMHBN and 26DMHBN molecules at the air/water interface were around 25°-45° from the interface normal. These results provided insights on the understanding of the detailed balance of the competing factors, such as solvation of the polar head groups, hydrogen bonding and hydrophobic effects, etc., on influencing the absolute molecular orientation at the air/water interface.

  2. Coordination geometries of Zn(II) and Cd(II) in phosphotriesterase: Influence of water molecules in the active site

    DEFF Research Database (Denmark)

    Krauss, M; Olsen, Lars; Antony, J

    2002-01-01

    Models of the metal ion binding sites of native ZnZn and of cadmium-substituted ZnCd and CdCd phosphotriesterase, including full amino acid side chains, were geometry optimized with quantum mechanical methods, with effective fragment potentials (EFP) representing the protein environment surrounding...... performed to analyze the experimentally determined chemical shifts at 212 and 116 ppm, respectively, for the CdCd enzyme. The calculated isotropic shieldings correlate with the coordination number of the metal ions, indicating that the CdCd enzyme has one more ligand at the high shift site than at the low...... shift site. Theoretically, a number of energetically close structures are found for the CdCd structure. Formally, one of these agrees with the X-ray structure and is supported by the NMR assignment. For the hybrid ZnCd enzyme, the most stable theoretical structure is Cd1Zn2, with the metal bound...

  3. Dimethylamine Addition to Formaldehyde Catalyzed by a Single Water Molecule: A Facile Route for Atmospheric Carbinolamine Formation and Potential Promoter of Aerosol Growth.

    Science.gov (United States)

    Louie, Matthew K; Francisco, Joseph S; Verdicchio, Marco; Klippenstein, Stephen J; Sinha, Amitabha

    2016-03-10

    We use ab initio calculations to investigate the energetics and kinetics associated with carbinolamine formation resulting from the addition of dimethylamine to formaldehyde catalyzed by a single water molecule. Further, we compare the energetics for this reaction with that for the analogous reactions involving methylamine and ammonia separately. We find that the reaction barrier for the addition of these nitrogen-containing molecules onto formaldehyde decreases along the series ammonia, methylamine, and dimethylamine. Hence, starting with ammonia, the reaction barrier can be "tuned" by the substitution of an alkyl group in place of a hydrogen atom. The reaction involving dimethylamine has the lowest barrier with the transition state being 5.4 kcal/mol below the (CH3)2NH + H2CO + H2O separated reactants. This activation energy is significantly lower than that for the bare reaction occurring without water, H2CO + (CH3)2NH, which has a barrier of 20.1 kcal/mol. The negative barrier associated with the single-water molecule catalyzed reaction of dimethylamine with H2CO to form the carbinolamine (CH3)2NCH2OH suggests that this reaction should be energetically feasible under atmospheric conditions. This is confirmed by rate calculations which suggest that the reaction will be facile even in the gas phase. As amines and oxidized organics containing carbonyl functional groups are common components of secondary organic aerosols, the present finding has important implications for understanding how larger, less volatile organic compounds can be generated in the atmosphere by combining readily available smaller components as required for promoting aerosol growth.

  4. An Intramolecular Silylene Borane Capable of Facile Activation of Small Molecules, Including Metal-Free Dehydrogenation of Water.

    Science.gov (United States)

    Mo, Zhenbo; Szilvási, Tibor; Zhou, Yu-Peng; Yao, Shenglai; Driess, Matthias

    2017-02-27

    The first single-component N-heterocyclic silylene borane 1 (LSi-R-BMes2 ; L=PhC(N(t) Bu)2 ; R=1,12-xanthendiyl spacer; Mes=2,4,6-Me3 C6 H2 ), acting as a frustrated Lewis pair (FLP) in small-molecule activation, can be synthesized in 65 % yields. Its HOMO is largely localized at the silicon(II) atom and the LUMO has mainly boron 2p character. In small-molecule activation 1 allows access to the intramolecular silanone-borane 3 featuring a Si=O→B interaction through reaction with O2 , N2 O, or CO2 , and formation of silanethione borane 4 from reaction with S8 . The Si(II) center in 1 undergoes immediate hydrogenation if exposed to H2 at 1 atm pressure in benzene, affording the silane borane 5-H2 , L(H2 )Si-R-BMes2 . Remarkably, no H2 activation occurs if the single silylene LSiPh and Mes3 B intermolecularly separated are exposed to dihydrogen. Unexpectedly, the pre-organized Si-B separation in 1 enables a metal-free dehydrogenation of H2 O to give the silanone-borane 3 as reactive intermediate.

  5. Comparative modeling of combined transport of water and graded-size molecules across the glomerular capillary wall.

    Science.gov (United States)

    Abdel-Mageed, Samir M; Mohamed, Ehab I

    2016-04-07

    Chronic kidney disease is a common and growing problem worldwide that necessitates recognition of individual risk and appropriate laboratory testing before its progression to end-stage renal failure, requiring dialysis or transplantation for survival. Clearance studies using various graded-size probe molecules established that the passage of molecules/proteins across the glomerular capillary barrier of mammalian kidneys is increasingly restricted as their size increase. Few mathematical models were developed to describe the dynamics of the size-selective functions of macromolecules across membranes and gelatins. In the present study, we compare the behavior of three mathematical descriptions for the Fiber Matrix theory, an Extended Fiber Matrix theory, and an Alternative Statistical Physics analysis to describe the size-selective function of the glomerular capillary barrier; using mainly its hemodynamic, morphometric and hydrodynamic variables; in two experimental rat models. The glomerular basement membrane was represented as a homogeneous three-dimensional network of fibers of uniform length (Lf), radius (Rf), total fractional solid volume of fibers (Vf) and characteristic Darcy permeability. The models were appropriate for simulating in vivo fractional clearance data of neutral Dextran and Ficoll macromolecules from two experimental rat models. We believe that the Lf, Rf and Vf best-fit numerical values may signify new insights for the diagnosis of human nephropathies.

  6. Self-assembly of a Co(II) dimer through H-bonding of water molecules to a 3D open-framework structure

    Indian Academy of Sciences (India)

    Sujit K Ghosh; Parimal K Bharadwaj

    2005-01-01

    Reaction of pyridine-2,4,6-tricarboxylic acid (ptcH3) with Co(NO3)2.6H2O in presence of 4,4'-bipyridine (4,4'-bpy) in water at room temperature results in the formation of {[Co2(ptcH)2(4,4'-bpy)(H2O)4].2H2O}, (1). The solid-state structure reveals that the compound is a dimeric Co(II) complex assembled to a 3D architecture via an intricate intra- and inter-molecular hydrogen-bonding interactions involving water molecules and carboxylate oxygens of the ligand ptcH2-. Crystal data: monoclinic, space group 21/, = 11.441(5) Å, = 20.212(2) Å, = 7.020(5) Å, = 103.77(5)°, = 1576.7(1) Å3, = 2, 1 = 0.0363, 2 = 0.0856, = 1.000.

  7. A novel strategy to produce highly stable and transparent aqueous 'nanosolutions' of water-insoluble drug molecules

    Energy Technology Data Exchange (ETDEWEB)

    Wang Jiexin; Zhang Zhibing; Le Yuan; Chen Jianfeng [State Key Laboratory of Organic-Inorganic Composites, Beijing University of Chemical Technology, Beijing 100029 (China); Zhao Hong, E-mail: chenjf@mail.buct.edu.cn [Research Center of the Ministry of Education for High Gravity Engineering and Technology, Beijing University of Chemical Technology, Beijing 100029 (China)

    2011-07-29

    A surprisingly large proportion of new drug candidates emerging from drug discovery programmes are water-insoluble and, as a result, have poor oral bioavailability. To overcome insolubility, the drug particles are usually dispersed in a medium during product formation, but large particles that are formed may affect product performance and safety. Many techniques have been used to produce nanodispersions-dispersions with nanometre-scale dimensions-that have properties similar to solutions. However, making nanodispersions requires complex processing, and it is difficult to achieve stability over long periods. In this paper, we report a generic method for preparing drug nanoparticles with a combination of antisolvent precipitation in the presence of water-soluble matrices and spray-drying. The spray-dried powder composites (solid dispersion) are microspherical, highly stable and thus form transparent nanodispersions or so-called 'nanosolutions' of water-insoluble drug when simply added to water. Aqueous nanodispersions of silybin (a kind of water-insoluble drug for liver protection) with an average size of 25 nm produced with this approach display a 10 times faster dissolution rate than that of raw drug. This has great potential to offer a novel solution for innovative drugs of the future.

  8. VUV lamp based on mixtures of inert gases with water molecules pumped by a pulsed-periodic capacitive discharge

    Science.gov (United States)

    Shuaibov, A. K.; Minya, A. I.; Malinin, A. N.; Homoki, Z. T.; Hrytsak, R. V.

    2012-01-01

    The spectral characteristics of the emission in the 140-315 nm range from pulsed-periodic capacitive discharges in mixtures of water vapor and helium and argon are described. In the VUV the most intense bands have maxima at λ = 156.0, 180.3, and 186.0 nm, and in the region of 300-315 nm, at λ = 312.1 and 313.4 nm. The brightness of the emission from the capacitive discharge plasma is optimized with respect to the partial pressures of helium, argon, and water vapor. The electron kinetic coefficients of discharges in argon and water vapor mixtures are calculated for E/N = 1-1000 Td.

  9. Ligand uptake in Mycobacterium tuberculosis truncated hemoglobins is controlled by both internal tunnels and active site water molecules [version 2; referees: 2 approved

    Directory of Open Access Journals (Sweden)

    Ignacio Boron

    2015-07-01

    Full Text Available Mycobacterium tuberculosis, the causative agent of human tuberculosis, has two proteins belonging to the truncated hemoglobin (trHb family. Mt-trHbN presents well-defined internal hydrophobic tunnels that allow O2 and •ŸNO to migrate easily from the solvent to the active site, whereas Mt-trHbO possesses tunnels interrupted by a few bulky residues, particularly a tryptophan at position G8. Differential ligand migration rates allow Mt-trHbN to detoxify Ÿ•NO, a crucial step for pathogen survival once under attack by the immune system, much more efficiently than Mt-trHbO. In order to investigate the differences between these proteins, we performed experimental kinetic measurements, Ÿ•NO decomposition, as well as molecular dynamics simulations of the wild type Mt-trHbN and two mutants, VG8F and VG8W. These mutations affect both the tunnels accessibility as well as the affinity of distal site water molecules, thus modifying the ligand access to the iron. We found that a single mutation allows Mt-trHbN to acquire ligand migration rates comparable to those observed for Mt-trHbO, confirming that ligand migration is regulated by the internal tunnel architecture as well as by water molecules stabilized in the active site.

  10. Just three water molecules can trigger the undesired nonenzymatic reactions of aspartic acid residues: new insight from a quantum-chemical study

    Science.gov (United States)

    Takahashi, O.

    2014-03-01

    Aspartic acid (Asp) residues in peptides and proteins (L-Asp) can undergo spontaneous, nonenzymatic reactions under physiological conditions by which abnormal L-β-Asp, D-Asp, and/or D-β-Asp residues are formed. These altered Asp residues may affect the three-dimensional structures of the peptides and proteins and hence their properties and functions. In fact, the altered Asp residues are relevant to age-related diseases such as cataract and Alzheimer's disease. Most of the above reactions of the L-Asp residue proceed via a cyclic succinimide intermediate. In this paper, I propose a detailed mechanism of cyclization of an Asp residue (forming a precursor of the succinimide) by the B3LYP/6-31+G(d,p) density functional theory calculations carried out for a small Asp-containing model compound complexed with three water molecules which act as general acid-base catalysts in proton transfers. In the proposed mechanism, the amide group on the C-terminal side of the Asp residue is first converted to the tautomeric iminol form. Then, successive reorientation of a water molecule and conformational change occur followed by the nucleophilic attack of the iminol nitrogen atom on the carboxyl carbon atom of the Asp side chain to form a five-membered ring. A satisfactory agreement was obtained between the calculated and experimental energetics.

  11. Effect of H-bonding interactions of water molecules in the self assembly of supramolecular architecture-joint experimental and computational studies

    Science.gov (United States)

    Jassal, Amanpreet Kaur; Kaur, Rajwinder; Islam, Nasarul; Anu; Mudsainiyan, Rahul Kumar

    2017-08-01

    A new {[Cu(4,4‧-BP)2.(H2O)4].2,6-NDC.3(H2O)} complex has been synthesized by refluxing Cu(NO3)2, 2,6-NDC and 4,4‧-BP (1:1:1 ratio) (2,6-NDC = 2,6-Naphthalene Dicarboxylic acid, 4,4‧-BP = 4,4'-bipyridine) in methanol/ammonia mixture and characterized by various spectroscopic techniques. The geometry around Cu2+ ion is typical octahedral in cationic complex, while the deprotonated 2,6-NDC act as a charge balancing counter anionic part. Water molecules (lattice and coordinated) also play important role in the self-assembly by forming Hsbnd bonded supramolecular architecture involving strong inter/intramolecular secondary interactions. The luminescence property and thermogravimetric analyses were also investigated. Both the intermolecular interactions of molecular and crystal structures of this complex were compared and discussed using Hirshfeld surface analysis and 2D-fingerprint plots. Hirshfeld surface analysis indicates that H⋯H, O⋯H and π···π contacts can account for 40.4, 19.3 and 7.7% respectively of the total Hirshfeld surface area. The DFT calculation at the CAM-B3LYP level of theory revealed the existence of three hydrogens binds in the complex. These hydrogen bonds exist between the oxygen atom of ligand and the hydrogen of coordinated water molecules.

  12. Contour detection by surround suppression of texture

    NARCIS (Netherlands)

    Petkov, Nicolai; Tavares, JMRS; Jorge, RMN

    2007-01-01

    Based on a keynote lecture at Complmage 2006, Coimbra, Oct. 20-21, 2006, an overview is given of our activities in modelling and using surround inhibition for contour detection. The effect of suppression of a line or edge stimulus by similar surrounding stimuli is known from visual perception studie

  13. Impacts of Artificial Reefs on Surrounding Ecosystems

    Science.gov (United States)

    Manoukian, Sarine

    Artificial reefs are becoming a popular biological and management component in shallow water environments characterized by soft seabed, representing both important marine habitats and tools to manage coastal fisheries and resources. An artificial reef in the marine environment acts as an open system with exchange of material and energy, altering the physical and biological characteristics of the surrounding area. Reef stability will depend on the balance of scour, settlement, and burial resulting from ocean conditions over time. Because of the unstable nature of sediments, they require a detailed and systematic investigation. Acoustic systems like high-frequency multibeam sonar are efficient tools in monitoring the environmental evolution around artificial reefs, whereas water turbidity can limit visual dive and ROV inspections. A high-frequency multibeam echo sounder offers the potential of detecting fine-scale distribution of reef units, providing an unprecedented level of resolution, coverage, and spatial definition. How do artificial reefs change over time in relation to the coastal processes? How accurately does multibeam technology map different typologies of artificial modules of known size and shape? How do artificial reefs affect fish school behavior? What are the limitations of multibeam technology for investigating fish school distribution as well as spatial and temporal changes? This study addresses the above questions and presents results of a new approach for artificial reef seafloor mapping over time, based upon an integrated analysis of multibeam swath bathymetry data and geoscientific information (backscatter data analysis, SCUBA observations, physical oceanographic data, and previous findings on the geology and sedimentation processes, integrated with unpublished data) from Senigallia artificial reef, northwestern Adriatic Sea (Italy) and St. Petersburg Beach Reef, west-central Florida continental shelf. A new approach for observation of fish

  14. Wood–water interactions

    DEFF Research Database (Denmark)

    Engelund, Emil Tang

    2011-01-01

    must first know in which parts of the wood structure, water is located. If parts of the water in wood are held in capillaries in the wood structure, these water molecules interact with the material differently than those held within wood cell walls. In this study, the occurrence of capillary water......, for wood in equilibrium with surrounding climate in the RH range 0-99.5 %, water is only significantly present within cell walls. A structural model of a wood cell is developed in this study using Finite Element Method for predicting the mechanical performance of wood. The starting point for the model...... is the physical behaviour on the molecular level since water interferes with wood at this level. The elastic material properties of the wood cell wall are explained by the organisation of wood constituents and their properties. The effect of water as well as temperature is incorporated by considering the amount...

  15. Atkins' molecules

    CERN Document Server

    Atkins, Peters

    2003-01-01

    Originally published in 2003, this is the second edition of a title that was called 'the most beautiful chemistry book ever written'. In it, we see the molecules responsible for the experiences of our everyday life - including fabrics, drugs, plastics, explosives, detergents, fragrances, tastes, and sex. With engaging prose Peter Atkins gives a non-technical account of an incredible range of aspects of the world around us, showing unexpected connections, and giving an insight into how this amazing world can be understood in terms of the atoms and molecules from which it is built. The second edition includes dozens of extra molecules, graphical presentation, and an even more accessible and enthralling account of the molecules themselves.

  16. 油纸复合介质中水分子扩散行为的分子动力学模拟%Molecular Dynamics Simulation of the Diffusion Behavior of Water Molecules in Oil and Cellulose Composite Media

    Institute of Scientific and Technical Information of China (English)

    廖瑞金; 朱孟兆; 周欣; 杨丽君; 严家明; 孙才新

    2011-01-01

    The diffusion behaviors of water molecules in oil-cellulose composite media were studied at different temperatures using a molecular dynamics simulation. By analyzing the formation of hydrogen bonds between the water molecules and cellulose we found that the water molecules that were initially present in the oil gradually spread to the cellulose, and hydrogen bonds were formed between them. The water molecules that were present in the cellulose initially also formed hydrogen bonds and were bound to cellulose molecules. By analyzing the diffusion coefficients of the water molecules at different temperatures we found that the diffusion behaviors of the water molecules in the two single-media,namely oil and cellulose, were very different because of their different polarities. The diffusion coefficients of the water molecules in the composite media were influenced greatly by the ratio of water molecules present in the oil and cellulose and a strong correlation was apparent between them. The water molecule-oil interaction energy and the water molecule-cellulose interaction energy were also strongly related to the polarities of the oil and the cellulose. The interaction energies also exhibited a strong correlation to the distribution of water molecules at different temperatures. This was the reason for the weakened influence of temperature on the diffusion coefficient of the water molecules, which was due to the different distributions of water molecules at different temperatures.%对不同温度下水分子在油纸复合介质中的扩散行为进行了分子动力学模拟研究.通过分析水分子与纤维素形成的氢键发现,油中的水分子在模拟过程中会逐渐扩散到纤维素内并与之形成氢键,而纤维素内的水分子则与纤维素形成氢键后被束缚于纤维素中.通过分析水分子的扩散系数发现,由于油和纤维素的极性不同,使得水分子在油和纤维素两种单介质中的扩散行为有较大差别,而在

  17. A comparative study of thermo-sensitive hydrogels with water-insoluble paclitaxel in molecule, nanocrystal and microcrystal dispersions.

    Science.gov (United States)

    Lin, Zhiqiang; Mei, Dong; Chen, Meiwan; Wang, Yitao; Chen, Xianhui; Wang, Zhaoyang; He, Bing; Zhang, Hua; Wang, Xueqing; Dai, Wenbing; Yin, Yuxin; Zhang, Qiang

    2015-09-28

    In situ thermo-sensitive hydrogels have attracted increasing attention for alternative cancer therapies due to their long-term and effective drug levels at local sites. Besides synthesizing new thermo-sensitive polymers, we can also fabricate this delivery system by combining a hydrogel with a thermo-response and drug in a different dispersion state, such as drug nanocrystals. However, the impact of the drug dispersion state or dimension on the quality of such a local injectable system is still unknown. So, here we developed and compared three types of F127 hydrogel systems with either paclitaxel or the near infra-red probe DiR in molecules (MOs), nanocrystals (NCs) and microcrystals (MCs), respectively. With 120 nm rod-shape nanocrystals, the NCs-Gel achieved a high drug loading, moderate drug release rate and gel erosion in vitro and in vivo, medium intratumoral drug residue but the best anti-tumor efficacy in 4T1 tumor bearing BALB/c mice. With the free drug solubilized in 20 nm micelles of the gel, the MOs-Gel system demonstrated the least drug loading and the fastest drug release and gel erosion, leading to the least intratumoral residue as well as the lowest anti-tumor effect. Finally, when dispersed in micron-grade rod-shape drug crystals, the MCs-Gel exhibited a high drug loading but poor stability, precipitating in vitro and in vivo, the highest intratumoral residue but the least drug release, resulting in moderate tumor inhibition. In conclusion, this study clarifies the effect of the drug dispersion state and scale on the behavior of a thermo-sensitive hydrogel, indicating the advantage of the NCs-Gel system, and it provides a basis for the future design of the local delivery of hydrophobic anti-cancer agents.

  18. A comparative study of thermo-sensitive hydrogels with water-insoluble paclitaxel in molecule, nanocrystal and microcrystal dispersions

    Science.gov (United States)

    Lin, Zhiqiang; Mei, Dong; Chen, Meiwan; Wang, Yitao; Chen, Xianhui; Wang, Zhaoyang; He, Bing; Zhang, Hua; Wang, Xueqing; Dai, Wenbing; Yin, Yuxin; Zhang, Qiang

    2015-09-01

    In situ thermo-sensitive hydrogels have attracted increasing attention for alternative cancer therapies due to their long-term and effective drug levels at local sites. Besides synthesizing new thermo-sensitive polymers, we can also fabricate this delivery system by combining a hydrogel with a thermo-response and drug in a different dispersion state, such as drug nanocrystals. However, the impact of the drug dispersion state or dimension on the quality of such a local injectable system is still unknown. So, here we developed and compared three types of F127 hydrogel systems with either paclitaxel or the near infra-red probe DiR in molecules (MOs), nanocrystals (NCs) and microcrystals (MCs), respectively. With 120 nm rod-shape nanocrystals, the NCs-Gel achieved a high drug loading, moderate drug release rate and gel erosion in vitro and in vivo, medium intratumoral drug residue but the best anti-tumor efficacy in 4T1 tumor bearing BALB/c mice. With the free drug solubilized in 20 nm micelles of the gel, the MOs-Gel system demonstrated the least drug loading and the fastest drug release and gel erosion, leading to the least intratumoral residue as well as the lowest anti-tumor effect. Finally, when dispersed in micron-grade rod-shape drug crystals, the MCs-Gel exhibited a high drug loading but poor stability, precipitating in vitro and in vivo, the highest intratumoral residue but the least drug release, resulting in moderate tumor inhibition. In conclusion, this study clarifies the effect of the drug dispersion state and scale on the behavior of a thermo-sensitive hydrogel, indicating the advantage of the NCs-Gel system, and it provides a basis for the future design of the local delivery of hydrophobic anti-cancer agents.

  19. Enumerating molecules.

    Energy Technology Data Exchange (ETDEWEB)

    Visco, Donald Patrick, Jr. (, . Tennessee Technological University, Cookeville, TN); Faulon, Jean-Loup Michel; Roe, Diana C.

    2004-04-01

    This report is a comprehensive review of the field of molecular enumeration from early isomer counting theories to evolutionary algorithms that design molecules in silico. The core of the review is a detail account on how molecules are counted, enumerated, and sampled. The practical applications of molecular enumeration are also reviewed for chemical information, structure elucidation, molecular design, and combinatorial library design purposes. This review is to appear as a chapter in Reviews in Computational Chemistry volume 21 edited by Kenny B. Lipkowitz.

  20. Size, shape, and site selectivities in the photochemical reactions of molecules adsorbed on pentasil zeolites. Effects of coadsorbed water

    Energy Technology Data Exchange (ETDEWEB)

    Turro, N.J.; Cheng, C.; Abrams, L.; Corbin, D.R.

    1987-04-15

    The photochemistry of methylbenzyl benzyl ketones (ACOB) in the presence of pentasil zeolites follows strikingly different pathways due to the location of the adsorbed ketone. The product distribution, in terms of the cage effect (efficiency of germinate radical combination), demonstrates the effects of sorption and diffusion on the radical species produced by photolysis. p-ACOB is readily adsorbed within the pentasil framework and produces p-AB as the primary product. In contrast, the photolysis product distributions of o-ACOB can be dramatically varied depending upon the extent of its adsorption into the framework. By addition of a nonreactive titrant, such as water, after the ketone adsorption, the photolysis product distributions can be systematically varied depending upon the aluminum content of the framework. The observed results are completely described by considerations of (a) the size and shape sorption of the pentasil zeolites, (b) the sorption of water by the hydrophilic sites of the pentasil zeolites (which depend upon the framework aluminum content), and (c) the hydrophobic characteristics of the pentasil channels which do not contain framework aluminum.

  1. Formation of the prebiotic molecule NH$_2$CHO on astronomical amorphous solid water surfaces: accurate tunneling rate calculations

    CERN Document Server

    Song, Lei

    2016-01-01

    Investigating how formamide forms in the interstellar medium is a hot topic in astrochemistry, which can contribute to our understanding of the origin of life on Earth. We have constructed a QM/MM model to simulate the hydrogenation of isocyanic acid on amorphous solid water surfaces to form formamide. The binding energy of HNCO on the ASW surface varies significantly between different binding sites, we found values between $\\sim$0 and 100 kJ mol$^{-1}$. The barrier for the hydrogenation reaction is almost independent of the binding energy, though. We calculated tunneling rate constants of H + HNCO $\\rightarrow$ NH$_2$CO at temperatures down to 103 K combining QM/MM with instanton theory. Tunneling dominates the reaction at such low temperatures. The tunneling reaction is hardly accelerated by the amorphous solid water surface compared to the gas phase for this system, even though the activation energy of the surface reaction is lower than the one of the gas-phase reaction. Both the height and width of the ba...

  2. Phase transition study of confined water molecules inside carbon nanotubes: hierarchical multiscale method from molecular dynamics simulation to ab initio calculation.

    Science.gov (United States)

    Javadian, Soheila; Taghavi, Fariba; Yari, Faramarz; Hashemianzadeh, Seyed Majid

    2012-09-01

    In this study, the mechanism of the temperature-dependent phase transition of confined water inside a (9,9) single-walled carbon nanotube (SWCNT) was studied using the hierarchical multi-scale modeling techniques of molecular dynamics (MD) and density functional theory (DFT). The MD calculations verify the formation of hexagonal ice nanotubes at the phase transition temperature T(c)=275K by a sharp change in the location of the oxygen atoms inside the SWCNT. Natural bond orbital (NBO) analysis provides evidence of considerable intermolecular charge transfer during the phase transition and verifies that the ice nanotube contains two different forms of hydrogen bonding due to confinement. Nuclear quadrupole resonance (NQR) and nuclear magnetic resonance (NMR) analyses were used to demonstrate the fundamental influence of intermolecular hydrogen bonding interactions on the formation and electronic structure of ice nanotubes. In addition, the NQR analysis revealed that the rearrangement of nano-confined water molecules during the phase transition could be detected directly by the orientation of ¹⁷O atom EFG tensor components related to the molecular frame axes. The effects of nanoscale confinements in ice nanotubes and water clusters were analyzed by experimentally observable NMR and NQR parameters. These findings showed a close relationship between the phase behavior and orientation of the electronic structure in nanoscale structures and demonstrate the usefulness of NBO and NQR parameters for detecting phase transition phenomena in nanoscale confining environments.

  3. Agroforestry practice in villages surrounding Nyamure former ...

    African Journals Online (AJOL)

    cntaganda

    Key words: Agroforestry, fuel wood, tree products, woodlot, forest plantation. INTRODUCTION ... The study area included three administrative cells in the surroundings of Nyamure ..... Table 6: Distance and time spent on firewood collection.

  4. Explaining preferences for home surroundings and locations

    Directory of Open Access Journals (Sweden)

    Hans Skifter Andersen

    2011-01-01

    Full Text Available This article is based on a survey carried out in Denmark that asked a random sample of the population about their preferences for home surroundings and locations. It shows that the characteristics of social surroundings are very important and can be divided into three independent dimensions: avoiding social nuisances, preferring social homogeneity and living close to one’s social network and place of origin. The study shows that most people have many detailed preferences, whereas some have very few. This confirms an earlier theory that some people are very connected to certain places with given characteristics and thus do not have priorities regarding home surroundings and locations. For others, mostly young people and singles, home is just a place to sleep and relax, whereas life is lived elsewhere. For this group, there are only preferences for location and there are few specific preferences for surroundings.

  5. Molecular properties by Quantum Monte Carlo: an investigation on the role of the wave function ansatz and the basis set in the water molecule

    CERN Document Server

    Zen, Andrea; Sorella, Sandro; Guidoni, Leonardo

    2013-01-01

    Quantum Monte Carlo methods are accurate and promising many body techniques for electronic structure calculations which, in the last years, are encountering a growing interest thanks to their favorable scaling with the system size and their efficient parallelization, particularly suited for the modern high performance computing facilities. The ansatz of the wave function and its variational flexibility are crucial points for both the accurate description of molecular properties and the capabilities of the method to tackle large systems. In this paper, we extensively analyze, using different variational ansatzes, several properties of the water molecule, namely: the total energy, the dipole and quadrupole momenta, the ionization and atomization energies, the equilibrium configuration, and the harmonic and fundamental frequencies of vibration. The investigation mainly focuses on variational Monte Carlo calculations, although several lattice regularized diffusion Monte Carlo calculations are also reported. Throu...

  6. Surround-Masking Affects Visual Estimation Ability

    Science.gov (United States)

    Jastrzebski, Nicola R.; Hugrass, Laila E.; Crewther, Sheila G.; Crewther, David P.

    2017-01-01

    Visual estimation of numerosity involves the discrimination of magnitude between two distributions or perceptual sets that vary in number of elements. How performance on such estimation depends on peripheral sensory stimulation is unclear, even in typically developing adults. Here, we varied the central and surround contrast of stimuli that comprised a visual estimation task in order to determine whether mechanisms involved with the removal of unessential visual input functionally contributes toward number acuity. The visual estimation judgments of typically developed adults were significantly impaired for high but not low contrast surround stimulus conditions. The center and surround contrasts of the stimuli also differentially affected the accuracy of numerosity estimation depending on whether fewer or more dots were presented. Remarkably, observers demonstrated the highest mean percentage accuracy across stimulus conditions in the discrimination of more elements when the surround contrast was low and the background luminance of the central region containing the elements was dark (black center). Conversely, accuracy was severely impaired during the discrimination of fewer elements when the surround contrast was high and the background luminance of the central region was mid level (gray center). These findings suggest that estimation ability is functionally related to the quality of low-order filtration of unessential visual information. These surround masking results may help understanding of the poor visual estimation ability commonly observed in developmental dyscalculia.

  7. Molecular Dynamics Investigation of Benzene in Supercritical Water

    Institute of Scientific and Technical Information of China (English)

    2001-01-01

    Microscopic structure and diffusion properties of benzene in ambient water (298 K, 0.1 MPa) and super critical water (673-773 K, 25-35 MPa) are investigated by molecular dynamics simulation with site-site models. It is found that at the ambient condition, the water molecules surrounding a benzene molecule form a hydrogen bond network. The hydrogen bond interaction between supercritical water molecules decreases dramatically under supercritical conditions. The diffusion coefficients of both the solute molecule and solvent molecule at supercritical conditions increase by 30-180 times than those at the ambient condition. With the temperature approaching the critical temperature, the change of diffusion coefficient with pressure becomes pronounced.

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2014-05-14

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

  9. 受限于碳纳米管中水分子微观结构的分子动力学模拟研究%Molecular Dynamics Study on Microscopic Structure of Water Molecules Confined in Carbon Nanotubes

    Institute of Scientific and Technical Information of China (English)

    刘华; 李春艳; 陈建超; 杨晓峰

    2011-01-01

    Molecular dynamics simulation were performed to study microscopic structure of water molecules confined in the different diameters of carbon nanotubes. Changing the temperature, the radial distribution function diagram of the water molecules confined in the carbon nanotubes was made. By doing the mean square displacement versus time graph of water molecules in carbon nanotubes, diffusion coefficient of water molecules in different diameters of carbon nanotubes was calculated with Einstein method, and it was compared with the diffusion coefficient of water molecules calculated by Knudsen diffusion.%利用分子动力学模拟研究受限于不同管径中水分子的微观结构,改变温度,做出受限水分子的径向分布函数图,并对比说明。通过做水分子在碳纳米管内的均方位移与时间关系图,利用Einstein法算出不同管径中水分子的扩散系数,与利用Knudsen扩散公式计算出的水分子的扩散系数进行比较。

  10. A DFT study of the interaction between large PAHs and atomic chlorine or hydrogen chloride molecule: Toward a modelling of the influence of chlorinated species on the trapping of water by soot

    Science.gov (United States)

    Garcia-Fernandez, C.; Radola, B.; Martin-Gondre, L.; Picaud, S.; Rayez, M. T.; Rayez, J. C.; Ouf, F. X.; Rubayo-Soneira, J.

    2017-02-01

    First-principle calculations have been performed to characterize the interaction of chlorinated species (HCl and Cl) with large polycyclic aromatic hydrocarbon (PAH) molecules and radicals. Whereas the characterization of the interaction process on the face of the PAH molecules requires taking into account long-range dispersion interactions in the calculations, trapping at the edge of PAH radicals involves stronger interactions that lead to the dissociation of the HCl molecule. Then, the first steps of water adsorption on the corresponding chlorinated species has been characterized, showing that chlorine may act as an efficient nucleation center for water molecules on such aromatic systems mimicking part of the carbonaceous surfaces that are likely present in soot. These results represent a first but necessary step for a better understanding of soot behavior in industrial or domestic fire situations.

  11. Atoms, Molecules, and Compounds

    CERN Document Server

    Manning, Phillip

    2007-01-01

    Explores the atoms that govern chemical processes. This book shows how the interactions between simple substances such as salt and water are crucial to life on Earth and how those interactions are predestined by the atoms that make up the molecules.

  12. Photochemistry in the inner layers of clumpy circumstellar envelopes: formation of water in C-rich objects and of C-bearing molecules in O-rich objects

    CERN Document Server

    Agundez, Marcelino; Guelin, Michel

    2010-01-01

    A mechanism based on the penetration of interstellar ultraviolet photons into the inner layers of clumpy circumstellar envelopes around AGB stars is proposed to explain the non-equilibrium chemistry observed in such objects. We show through a simple modelling approach that in circumstellar envelopes with a certain degree of clumpiness or with moderately low mass loss rates (a few 10^(-7) solar masses per year) a photochemistry can take place in the warm and dense inner layers inducing important changes in the chemical composition. In carbon-rich objects water vapor and ammonia would be formed with abundances of 10^(-8) - 10(^-6) relative to H2, while in oxygen-rich envelopes ammonia and carbon-bearing molecules such as HCN and CS would form with abundances of 10^(-9) - 10^(-7) relative to H2. The proposed mechanism would explain the recent observation of warm water vapor in the carbon-rich envelope IRC +10216 with the Herschel Space Observatory, and predict that H2O should be detectable in other carbon-rich o...

  13. Smart Chips for Smart Surroundings - 4S

    NARCIS (Netherlands)

    Schuler, Eberhard; König, Ralf; Becker, Jürgen; Rauwerda, Gerard; Burgwal, van de Marcel; Smit, Gerard J.M.; Cardoso, João M.P.; Hübner, Michael

    2011-01-01

    The overall mission of the 4S project (Smart Chips for Smart Surroundings) was to define and develop efficient flexible, reconfigurable core building blocks, including the supporting tools, for future Ambient System Devices. Reconfigurability offers the needed flexibility and adaptability, it provid

  14. Is the protein surrounding the active site critical for hydrogen peroxide reduction by selenoprotein glutathione peroxidase? An ONIOM study.

    Science.gov (United States)

    Prabhakar, Rajeev; Vreven, Thom; Frisch, Michael J; Morokuma, Keiji; Musaev, Djamaladdin G

    2006-07-13

    In this ONIOM(QM:MM) study, we evaluate the role of the protein surroundings in the mechanism of H2O2 reduction catalyzed by the glutathione peroxidase enzyme, using the whole monomer (3113 atoms in 196 amino acid residues) as a model. A new optimization scheme that allows the full optimization of transition states for large systems has been utilized. It was found that in the presence of the surrounding protein the optimized active site structure bears a closer resemblance to the one in the X-ray structure than that without the surrounding protein. H2O2 reduction occurs through a two-step mechanism. In the first step, the selenolate anion (E-Se(-)) formation occurs with a barrier of 16.4 kcal/mol and is endothermic by 12.0 kcal/mol. The Gln83 residue plays the key role of the proton abstractor, which is in line with the experimental suggestion. In the second step, the O-O bond is cleaved, and selenenic acid (R-Se-OH) and a water molecule are formed. The calculated barrier for this process is 6.0 kcal/mol, and it is exothermic by 80.9 kcal/mol. The overall barrier of 18.0 kcal/mol for H2O2 reduction is in reasonable agreement with the experimentally measured barrier of 14.9 kcal/mol. The protein surroundings has been calculated to exert a net effect of only 0.70 kcal/mol (in comparison to the "active site only" model including solvent effects) on the overall barrier, which is most likely due to the active site being located at the enzyme surface.

  15. Slow-rise and fast-drop current feature of ultraviolet response spectra for ZnO-nanowire film modulated by water molecules

    Institute of Scientific and Technical Information of China (English)

    Ren Shou-Tian; Wang Qiang; Zhao Feng; Qu Shi-Liang

    2012-01-01

    This study describes the fabrication of ZnO-nanowire films by electro-chemical anodization of Zn foil.The ZnO films are characterized by field emission scanning electron microscopy,X-ray diffraction patterns,and transmission electron microscopy,respectively.The ultraviolet (UV) photo-response properties of the surface-contacted ZnO film are studied through the current evolution processes under different relative humidities.Unlike the usually observed current spectra of the ZnO films,the drop time is shorter than the rise time.The photo-conductivity gain G and the response time γ are both increased with the increase of the applied bias.The photo-conductivity gain G is lowered with the increase of the environmental humidity,while the response time γ is increased.These results can be explained by considering three different surface processes:1) the electron-hole (e-p) pair generation by the UV light illumination,2)the following surface (O-2) species desorption,and 3) the photo-catalytic hydrolysis of water molecules adsorbed on the ZnO surface.The slow-rise and fast-drop current feature is suggested to originate from the sponge-like structure of the ZnO nanowires.

  16. Density functional theory, natural bond orbital and quantum theory of atoms in molecule analyses on the hydrogen bonding interactions in tryptophan-water complexes

    Indian Academy of Sciences (India)

    Xiqian Niu; Zhengguo Huang; Lingling Ma; Tingting Shen; Lingfei Guo

    2013-07-01

    The tryptophan-water (Trp-H2O) complexes formed by hydrogen bonding interactions were investigated at the B97XD/6-311++G(d,p) level. Five Trp-H2O complexes possessing various types of hydrogen bonds (H-bonds) were characterized by geometries, energies, vibrational frequencies. The nature of the H-bonds were characterized by the natural bond orbital (NBO) and the quantum theory of atoms in molecule (QTAIM) analyses as well. The intramolecular H-bond formed between the amino and carboxyl oxygen atom of tryptophan was retained in most of the complexes, and the cooperativity between the intra and intermolecular H-bonds exist in some complexes. The intramolecular H-bond and some intermolecular H-bonds are strong and have partial covalent character. The H-bonds formed between carboxyl and oxygen/nitrogen atoms are stronger than other H-bonds. The H-bonds involving methylene of tryptophan as H-donor are weak H-bonds. For all complexes,ele and ex makes major contributions to the total interaction energy (MP2), while disp is the smallest component of the interaction energy. Both hydrogen bonding interaction and structural deformation play important roles in the relative stabilities of the complexes. Regardless of strong H-bonds, the stabilities of some complexes are weakened by the serious structural deformations.

  17. Molecular Properties by Quantum Monte Carlo: An Investigation on the Role of the Wave Function Ansatz and the Basis Set in the Water Molecule.

    Science.gov (United States)

    Zen, Andrea; Luo, Ye; Sorella, Sandro; Guidoni, Leonardo

    2013-10-08

    Quantum Monte Carlo methods are accurate and promising many body techniques for electronic structure calculations which, in the last years, are encountering a growing interest thanks to their favorable scaling with the system size and their efficient parallelization, particularly suited for the modern high performance computing facilities. The ansatz of the wave function and its variational flexibility are crucial points for both the accurate description of molecular properties and the capabilities of the method to tackle large systems. In this paper, we extensively analyze, using different variational ansatzes, several properties of the water molecule, namely, the total energy, the dipole and quadrupole momenta, the ionization and atomization energies, the equilibrium configuration, and the harmonic and fundamental frequencies of vibration. The investigation mainly focuses on variational Monte Carlo calculations, although several lattice regularized diffusion Monte Carlo calculations are also reported. Through a systematic study, we provide a useful guide to the choice of the wave function, the pseudopotential, and the basis set for QMC calculations. We also introduce a new method for the computation of forces with finite variance on open systems and a new strategy for the definition of the atomic orbitals involved in the Jastrow-Antisymmetrised Geminal power wave function, in order to drastically reduce the number of variational parameters. This scheme significantly improves the efficiency of QMC energy minimization in case of large basis sets.

  18. The Interstellar Cloud Surrounding the Solar System

    Science.gov (United States)

    Frisch, P. C.

    Ultraviolet spectral data of nearby stars indicate that the cloud surrounding the solar system has an average neutral density n(HI)~0.1 cm-3, temperature ~6800 K, and turbulence ~1.7 km/s. Comparisons between the anomalous cosmic ray data and ultraviolet data suggest that the electron density is in the range n(e-)~0.22 to 0.44 cm-3. This cloud is flowing past the Sun from a position centered in the Norma-Lupis region. The cloud properties are consistent with interstellar gas which originated as material evaporated from the surfaces of embedded clouds in the Scorpius-Centaurus Association, and which was then displaced towards the Sun by a supernova event about 4 Myrs ago. The Sun and surrounding cloud velocities are nearly perpendicular in space, and this cloud is sweeping past the Sun. The morphology of this cloud can be reconstructed by assuming that the cloud moves in a direction parallel to the surface normal. With this assumption, the Sun entered the surrounding cloud 2000 to 8000 years ago, and is now about 0.05 to 0.16 pc from the cloud surface. Prior to its recent entry into the surrounding cloud complex, the Sun was embedded in a region of space with average density lower than 0.0002 cm-3. If a denser cloud velocity component seen towards alpha Cen A,B is real, it will encounter the solar system within 50,000 yr. The nearby magnetic field seen upwind has a spatial orientation that is parallel to the cloud surface. The nearby star Sirius is viewed through the wake of the solar system, but this direction also samples the hypothetical cloud interface. Comparisons of anomalous cosmic ray and interstellar absorption line data suggest that trace elements in the surrounding cloud are in ionization equilibrium. Data towards nearby white dwarfs indicate partial helium ionization, N(N(HI)(/N(HeI)>~13.7, which is consistent with pickup ion data within the solar system if less than 40% hydrogen ionization occurs in the heliopause region. However, the white dwarfs may

  19. Forecasters Handbook for the Philippine Islands and Surrounding Waters

    Science.gov (United States)

    1993-12-01

    Baguio * RPUB 98328 Tacloban * RPVA 98550 Munoz * 98329 Guiuan * RPVG 98558 Cabanatuan * 98330 Puerto Princesa * RPVP 98618 Baler * RPUR 98333 Cuyo...likelihood of TC formation in the western Pacific. 9See Page B-2 of Appendix B. 2-12 so,00 sol S40i 10, 0 50 100 150 200 250 300 350 400 Direction of...PALAWAN C-6 CATARMAN C-14 PORT AREA MANILA C-6 CATBALOGAN C-14 PUERTA PRINCESA C-7 CEBU CITY C-14 ROMBLON C-7 CORON C-14 ROXAS CITY C-7 COTABATO C-15 SAN

  20. Bathymetry of the waters surrounding the Elizabeth Islands, Massachusetts

    Science.gov (United States)

    Pendleton, Elizabeth A.; Andrews, Brian D.; Ackerman, Seth D.; Twichell, Dave

    2014-01-01

    The Elizabeth Islands in Massachusetts that separate Vineyard Sound from Buzzards Bay are the remnants of a moraine (unconsolidated glacial sediment deposited at an ice sheet margin; Oldale and O’Hara, 1984). The most recent glacial ice retreat in this region occurred between 25,000 and 20,000 years ago, and the subsequent rise in sea level that followed deglaciation caused differences in the seafloor character between Buzzards Bay and Vineyard Sound. The relatively rough seafloor of Vineyard Sound reflects widespread exposure of glacial material. Shoals mark the location of recessional ice contact material, and deep channels illustrate where meltwater drainage incised glacial deposits. Following ice retreat from the Elizabeth Islands, a glacial lake formed across the mouth of Buzzards Bay, when the lake drained, it scoured two deep channels at the southern end of the bay. Sea level rise began to inundate Vineyard Sound and Buzzards Bay about 8,000 years ago and continues to modify the modern seafloor (Robb and Oldale, 1977). Fine-grained marine and estuarine sediments were deposited in the partially protected setting of Buzzards Bay. These deposits, up to 10 meters in thickness, buried the high-relief glacial landscape and created the generally smooth modern seafloor. In contrast, the Vineyard Sound of today experiences strong tidal currents, which largely prevent the deposition of fine-grained material and constantly rework the glacial sand and gravel within shoals. The seafloor of the sound largely reflects the contours of the ancient glaciated landscape that existed before sea level began to rise. The bathymetric data used to create the hillshaded relief image of the seafloor were collected by the U.S. Geological Survey (USGS) in cooperation with the Massachusetts Office of Coastal Zone Management and supplemented with National Oceanic and Atmospheric Administration hydrographic survey data. The map shows the detailed bathymetry of Buzzards Bay and Vineyard Sound with depth soundings shown on a 5-meter-per-pixel grid. Depths are coded by color where the deepest areas are in blue and the shallowest areas are in orange. The aerial photography for the Elizabeth Islands and Massachusetts mainland were obtained from the Massachusetts Office of Geographic Information. Data collected during this statewide cooperative project have been released in a series of USGS open-file reports. These publications and information regarding geologic mapping in Massachusetts can be obtained from the Coastal and Marine Geology Program’s Web site (http://woodshole.er.usgs.gov/project-pages/coastal_mass/).

  1. Surrounded by Water: Talking to Learn in Today's Classrooms

    Science.gov (United States)

    Ernst-Slavit, Gisela; Wenger, Kerri J.

    2016-01-01

    The authors explore the importance of talk and interaction for learning, particularly in relation to new K-12 standards and the prominent role of academic language in today's educational contexts. The article concludes with a detailed example of a Grade 6 teacher's use of content and language objectives to address the needs and strengths of all…

  2. Contributions of tryptophan 24 and glutamate 30 to binding long-lived water molecules in the ternary complex of human dihydrofolate reductase with methotrexate and NADPH studied by site-directed mutagenesis and nuclear magnetic resonance spectroscopy.

    Science.gov (United States)

    Meiering, E M; Li, H; Delcamp, T J; Freisheim, J H; Wagner, G

    1995-03-24

    Previous NMR studies on the ternary complex of human dihydrofolate reductase (hDHFR) with methotrexate (MTX) and NADPH detected six long-lived bound water molecules. Two of the water molecules, WatA and WatB, stabilize the structure of the protein while the other four, WatC, WatD, WatE and WatF, are involved in substrate binding and specificity. WatE may also act as a proton shuttle during catalysis. Here, the contributions of individual residues to the binding of these water molecules are investigated by performing NMR experiments on ternary complexes of mutant enzymes, W24F, E30A and E30Q. W24 and E30 are conserved residues that form hydrogen bonds with WatE in crystal structures of DHFR. Nuclear Overhauser effects (NOEs) are detected between WatE and the protein in all the mutant complexes, hence WatE still has a long lifetime bound to the complex when one of its hydrogen-bonding partners is deleted or altered by mutagenesis. The NOEs for WatE are much weaker, however, in the mutants than in wild-type. The NOEs for the other water molecules in and near the active site, WatA, WatC, WatD and WatF, also tend to be weaker in the mutant complexes. Little or no change is apparent in the NOEs for WatB, which is located outside the active site, farthest from the mutated residues. The decreased NOE intensities for the bound water molecules could be caused by changes in the positions and/or lifetimes of the water molecules. Chemical shift and NOE data indicate that the mutants have structures very similar to that of wild-type hDHFR, with possible conformational changes occurring only near the mutated residues. Based on the lack of structural change in the protein and evidence for increased structural fluctuations in the active sites of the mutant enzymes, it is likely that the NOE changes are caused, at least in part, by decreases in the lifetimes of the bound water molecules.

  3. Persistent Confusion and Controversy Surrounding Gene Patents

    Science.gov (United States)

    Guerrini, Christi J.; Majumder, Mary A.; McGuire, Amy L.

    2016-01-01

    There is persistent confusion and controversy surrounding basic issues of patent law relevant to the genomics industry. Uncertainty and conflict can lead to the adoption of inefficient practices and exposure to liability. The development of patent-specific educational resources for industry members, as well as the prompt resolution of patentability rules unsettled by recent U.S. Supreme Court decisions, are therefore urgently needed. PMID:26849516

  4. Hangman Catalysis for Photo–and Photoelectro–Chemical Activation of Water Proton-Coupled Electron Transfer Mechanisms of Small Molecule Activation

    Energy Technology Data Exchange (ETDEWEB)

    Nocera, Daniel G. [Harvard Univ., Cambridge, MA (United States)

    2013-03-15

    The weakest link for the large-scale deployment of solar energy and for that matter, any renewable energy source, is its storage. The energy needs of future society demands are so large that storage must be in the form of fuels owing to their high energy density. Indeed, society has intuitively understood this disparity in energy density as it has developed over the last century as all large-scale energy storage in our society is in the form of fuels. But these fuels are carbon-based. The imperative for the discipline of chemistry, and more generally science, is to develop fuel storage methods that are easily scalable, carbon-neutral and sustainable. These methods demand the creation of catalysts to manage the multi-electron, multi-proton transformations of the conversion of small molecules into fuels. The splitting of water using solar light is a fuel-forming reaction that meets the imperative of large scale energy storage. As light does not directly act on water to engender its splitting into its elemental components, we have designed “hangman” catalysts to effect the energy conversion processes needed for the fuel forming reactions. The hangman construct utilizes a pendant acid/base functionality within the secondary coordination sphere that is “hung” above the redox platform onto which substrate binds. In this way, we can precisely control the delivery of a proton to the substrate, thus ensuring efficient coupling between the proton and electron. An emphasis was on the coupling of electron and proton in the hydrogen evolution reaction (HER) on Ni, Co and Fe porphyrin platforms. Electrokinetic rate laws were developed to define the proton-coupled electron transfer (PCET) mechanism. The HER of Co and Fe porphyrins was metal-centered. Surprisingly, HER this was not the case for Ni porphyrins. In this system, the PCET occurred at the porphyrin platform to give rise to a phlorin. This is one of the first examples of an HER occurring via ligand non

  5. The PPII-to-α-helix transition of poly-l-lysine in methanol/water solvent mixtures accompanied by fibrillar self-aggregation: An influence of fluphenazine molecules.

    Science.gov (United States)

    Cieślik-Boczula, Katarzyna

    2017-08-01

    Fourier-transform infrared, vibrational circular dichroism spectroscopy and transmission electron microscopy are used to follow the structural changes of pure and fluphenazine (FPh)-mixed poly-l-lysine (PLL) triggered by variations of the methanol to water ratio in solvent mixtures. FPh molecules are used as an effective psychotic drug but with a strong Parkinson's-related side effect. To answer the question whether FPh molecules can modify the fibril development, the PLL polypeptide was used as a model of α-helix- and PPII-rich fibrils. It was stated that the presence of FPh molecules did not inhibit the creation of both types of PLL fibrils with clustering features. The methanol-poor aqueous solutions promote the formation of extended polyproline II (PPII) helices; however, the methanol-rich aqueous solutions induce the development of α-helices of both pure and FPh-mixed PLL. Unpredicted and interesting features of PLL fibrillogenesis are evidenced by the formation of uncommon fibrillar aggregates, which are developed in methanol/water solvents from PLL molecules rich in either α-helix or PPII structures. Possibility of PLL molecules to form β-sheet-, α-helix- and PPII-rich fibrils demonstrating that fibrillogenesis is a common phenomenon, and fibrillar aggregates can be based on all of the basic protein secondary structures. Copyright © 2017 Elsevier B.V. All rights reserved.

  6. Neuroprotective effect of water extract of Panax ginseng on corticosterone-induced apoptosis in PC12 cells and its underlying molecule mechanisms.

    Science.gov (United States)

    Jiang, Yumao; Li, Zongyang; Liu, Yamin; Liu, Xinmin; Chang, Qi; Liao, Yonghong; Pan, Ruile

    2015-01-15

    The root of Panax ginseng C.A. Meyer (Family Araliaceae) is an important medicinal plant which has been employed as a panacea for more than 2,000 years in China. It has the actions of invigorating primordial qi, recovering pulse and desertion, engendering liquid, and calming spirit. The water extract of Panax ginseng (WEG) has been used to treat kinds of central nervous system disorders, such as depression, insomnia, Alzheimer׳s disease and Parkinson׳s disease. Our previous work has demonstrated that WEG possessed antidepressant-like activities in both acute and chronic stress models of depression. Nevertheless, there are no studies on the cytoprotection and potential mechanisms of WEG on corticosterone-induced apoptosis. The present study focuses on cytoprotection against corticosterone-induced neurotoxicity in PC12 cells and its underlying molecule mechanisms of the antidepressant-like effect of WEG. The PC12 cells were treated with 250 μmol/L corticosterone in the absence or presence of WEG for 24h, then 3-(4,5-dimethy thiazol-2-yl)-2,5-diphenyl tetrazolium bromide (MTT) assay, lactate dehydrogenase (LDH) detection, Hoechst33342 staining and TUNEL staining were investigated to confirm the neuroprotection of WEG. Then, mitochondrial permeability transition pore (mPTP), mitochondrial membrane potential (MMP), intracellular Ca(2+) ([Ca(2+)]i), reactive oxygen species (ROS) concentration, and the expression level of glucocorticoid receptor (GR), heat shock protein 90 (Hsp90), histone deactylase 6 (HDAC6), glucose-regulated protein 78 (GRP78), growth arrest and DNA damage inducible protein 153 (GADD153), X-box DNA-binding protein-1 (XBP-1), caspase-12, cytochrome C, inhibitor of caspase-activated deoxyribonuclease (ICAD), caspase-3 and caspase-9 were assessed by Western Blot analysis to understand the molecule mechanisms of neuroprotection of WEG. WEG partly reversed corticosterone-induced damage in PC12 cells, which increased cell viability, decreased LDH release

  7. Identification of -SiC surrounded by relatable surrounding diamond medium using weak Raman surface phonons

    Indian Academy of Sciences (India)

    Mohan Kumar Kuntumalla; Harish Ojha; Vadali Venkata Satya Siva Srikanth

    2013-11-01

    It is difficult to detect -SiC using micro-Raman scattering, if it is surrounded by carbon medium. Here, -SiC is identified in the presence of a relatable surrounding diamond medium using subtle, but discernible Raman surface phonons. In this study, diamond/-SiC nanocomposite thin film system is considered in which nanosized -SiC crystallites are surrounded by a relatable nanodiamond medium that leads to the appearance of a weak Raman surface phonon band at about 855 cm-1. Change in the nature of the surrounding material structure and its volume content when relatable, will affect the resultant Raman response of -SiC phase as seen in the present case of diamond/-SiC nanocomposite thin films.

  8. Hadron Molecules

    CERN Document Server

    Gutsche, Thomas; Faessler, Amand; Lee, Ian Woo; Lyubovitskij, Valery E

    2010-01-01

    We discuss a possible interpretation of the open charm mesons $D_{s0}^*(2317)$, $D_{s1}(2460)$ and the hidden charm mesons X(3872), Y(3940) and Y(4140) as hadron molecules. Using a phenomenological Lagrangian approach we review the strong and radiative decays of the $D_{s0}^* (2317)$ and $D_{s1}(2460)$ states. The X(3872) is assumed to consist dominantly of molecular hadronic components with an additional small admixture of a charmonium configuration. Determing the radiative ($\\gamma J/\\psi$ and $\\gamma \\psi(2s)$) and strong ($J/\\psi 2\\pi $ and $ J/\\psi 3\\pi$) decay modes we show that present experimental observation is consistent with the molecular structure assumption of the X(3872). Finally we give evidence for molecular interpretations of the Y(3940) and Y(4140) related to the observed strong decay modes $J/\\psi + \\omega$ or $J/\\psi + \\phi$, respectively.

  9. Spectroscopic characterizations of non-amphiphilic 2-(4-biphenylyl)-6-phenyl benzoxazole molecules at the air-water interface and in Langmuir-Blodgett films

    Energy Technology Data Exchange (ETDEWEB)

    Hussain, S.A. [Department of Physics, Tripura University, Suryamaninagar, Agartala: 799130 Tripura (India); Deb, S. [Department of Physics, Tripura University, Suryamaninagar, Agartala: 799130 Tripura (India); Bhattacharjee, D. [Department of Physics, Tripura University, Suryamaninagar, Agartala: 799130 Tripura (India)]. E-mail: tuphysic@sancharnet.in

    2005-09-15

    This communication reports about the successful incorporation of a well-known non-amphiphilic derivative of oxazole chromophore 2-(4-biphenylyl)-6-phenyl benzoxazole abbreviated as PBBO, in Langmuir-Blodgett films when mixed with stearic acid (SA) as well as also an inert polymer matrix polymethylmethacrylate (PMMA). The surface pressure versus area per molecule isotherms of the Langmuir films of PBBO mixed with PMMA or SA at different mole fractions reveal that the area per molecule decreases consistently with increasing mole fractions of PBBO. Area per molecule versus mole fraction curve shows that the experimental data points coincide with the ideality curve predicted by the additivity rule, which leads to the conclusion of either ideal mixing or complete demixing of the binary components. The UV-vis absorption and fluorescence spectroscopic studies of mixed LB films of PBBO reveal the nature of complete demixing of the binary components of the sample molecules (PBBO) and PMMA or SA molecules. This complete demixing leads to the formation of clusters and aggregates of PBBO molecules in Langmuir and Langmuir-Blodgett films. J-type aggregates of PBBO molecules in LB films have been confirmed by UV-vis absorption spectroscopic study. Aggregation of PBBO molecules in LB films giving rise to excimeric emission has been demonstrated by fluorescence spectroscopic study. Excitation spectroscopic study clearly confirmed the presence of excimeric sites.

  10. Reactivity of the Sterically Demanding Siloxanediol Mes2 Si(OH)(μ-O)Si(OH)Mes2 Towards Water and Ether Molecules.

    Science.gov (United States)

    Roesch, Philipp; Warzok, Ulrike; Enke, Martin; Müller, Robert; Schattenberg, Caspar; Schalley, Christoph A; Kaupp, Martin; Braun, Thomas; Wittwer, Philipp

    2017-07-29

    A series of isotopologues of the siloxanediol Mes2 Si(OH)(μ-O)Si(OH)Mes2 (3 a) (Mes=2,4,6-trimethylphenyl) were synthesized by reactions of the corresponding disiloxane precursors Mes2 Si(μ-O)2 SiMes2 (2 a), Mes2 Si(μ-(17) O)2 SiMes2 (2 b) or Mes2 Si(μ-(18) O)2 SiMes2 (2 c) with an excess of H2 O, H2(17) O or H2(18) O. NMR and IR signal assignments for the siloxanediols in benzene are supported by quantum-chemical calculations, which indicate small energy differences between trans and cis conformers, the latter of which exhibits an intramolecular hydrogen bond. (1) H NMR as well as IR data suggest the presence of a mixture of both conformers in C6 D6 . Hydrogen-bonded adducts of Mes2 Si(OH)(μ-O)Si(OH)Mes2 with ethers such as diethylether, dimethoxyethane or dioxane were observed in the solid state, where they form polymeric chain-like structures. The latter appear to be stable only in the crystal. (17) O{(1) H} NMR and IR data in THF solution suggest an interaction of 3 a with at least one THF molecule, whereas diethylether appears not to interact. Water adducts form neither in solution nor in the solid state as indicated by NMR and ATR IR data. (17) O{(1) H} NMR and ESI-MS experiments illustrate the remarkably high stability of the siloxanediols towards water and show no evidence for intra- or intermolecular oxygen-exchange reactions. In marked contrast, a stepwise exchange of all three oxygen atoms-including the one in the Si-O-Si bridge-occurred in the gas phase, when [Mes2 Si((18) OH)(μ-(18) O)Si((18) O)Mes2 ](-) was treated with H2 O in the hexapole of an ESI FT-ICR mass spectrometer. The scrambling between the bridging and the other oxygen atoms likely proceeds through cyclic Si2 O2 intermediates. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  11. Explaining preferences for home surroundings and locations

    DEFF Research Database (Denmark)

    Andersen, Hans Skifter

    2011-01-01

    : avoiding social nuisances, preferring social homogeneity and living close to one’s social network and place of origin. The study shows that most people have many detailed preferences, whereas some have very few. This confirms an earlier theory that some people are very connected to certain places...... with given characteristics and thus do not have priorities regarding home surroundings and locations. For others, mostly young people and singles, home is just a place to sleep and relax, whereas life is lived elsewhere. For this group, there are only preferences for location and there are few specific...

  12. Characterizing the Microenvironment Surrounding Phosphorylated Protein Sites

    Institute of Scientific and Technical Information of China (English)

    Shi-Cai Fan; Xue-Gong Zhang

    2005-01-01

    Protein phosphorylation plays an important role in various cellular processes. Due to its high complexity, the mechanism needs to be further studied. In the last few years, many methods have been contributed to this field, but almost all of them investigated the mechanism based on protein sequences around protein sites. In this study, we implement an exploration by characterizing the microenvironment surrounding phosphorylated protein sites with a modified shell model, and obtain some significant properties by the rank-sum test, such as the lack of some classes of residues, atoms, and secondary structures. Furthermore, we find that the depletion of some properties affects protein phosphorylation remarkably. Our results suggest that it is a meaningful direction to explore the mechanism of protein phosphorylation from microenvironment and we expect further findings along with the increasing size of phosphorylation and protein structure data.

  13. Opportunity's Surroundings After Sol 1820 Drive

    Science.gov (United States)

    2009-01-01

    NASA's Mars Exploration Rover Opportunity used its navigation camera to take the images combined into this full-circle view of the rover's surroundings during the 1,820th to 1,822nd Martian days, or sols, of Opportunity's surface mission (March 7 to 9, 2009). South is at the center; north at both ends. The rover had driven 20.6 meters toward the northwest on Sol 1820 before beginning to take the frames in this view. Tracks from that drive recede southwestward. For scale, the distance between the parallel wheel tracks is about 1 meter (about 40 inches). The terrain in this portion of Mars' Meridiani Planum region includes dark-toned sand ripples and small exposures of lighter-toned bedrock. This view is presented as a cylindrical projection with geometric seam correction.

  14. Exploiting Surrounding Text for Retrieving Web Images

    Directory of Open Access Journals (Sweden)

    S. A. Noah

    2008-01-01

    Full Text Available Web documents contain useful textual information that can be exploited for describing images. Research had been focused on representing images by means of its content (low level description such as color, shape and texture, little research had been directed to exploiting such textual information. The aim of this research was to systematically exploit the textual content of HTML documents for automatically indexing and ranking of images embedded in web documents. A heuristic approach for locating and assigning weight surrounding web images and a modified tf.idf weighting scheme was proposed. Precision-recall measures of evaluation had been conducted for ten queries and promising results had been achieved. The proposed approach showed slightly better precision measure as compared to a popular search engine with an average of 0.63 and 0.55 relative precision measures respectively.

  15. Protein packing defects "heat up" interfacial water.

    Science.gov (United States)

    Sierra, María Belén; Accordino, Sebastián R; Rodriguez-Fris, J Ariel; Morini, Marcela A; Appignanesi, Gustavo A; Fernández Stigliano, Ariel

    2013-06-01

    Ligands must displace water molecules from their corresponding protein surface binding site during association. Thus, protein binding sites are expected to be surrounded by non-tightly-bound, easily removable water molecules. In turn, the existence of packing defects at protein binding sites has been also established. At such structural motifs, named dehydrons, the protein backbone is exposed to the solvent since the intramolecular interactions are incompletely wrapped by non-polar groups. Hence, dehydrons are sticky since they depend on additional intermolecular wrapping in order to properly protect the structure from water attack. Thus, a picture of protein binding is emerging wherein binding sites should be both dehydrons rich and surrounded by easily removable water. In this work we shall indeed confirm such a link between structure and dynamics by showing the existence of a firm correlation between the degree of underwrapping of the protein chain and the mobility of the corresponding hydration water molecules. In other words, we shall show that protein packing defects promote their local dehydration, thus producing a region of "hot" interfacial water which might be easily removed by a ligand upon association.

  16. A possibility of a protein-bound water molecule as the ionizable group responsible for pKe at the alkaline side in human matrix metalloproteinase 7 activity.

    Science.gov (United States)

    Morishima, Aiko; Yasukawa, Kiyoshi; Inouye, Kuniyo

    2012-05-01

    Human matrix metalloproteinase 7 (MMP-7) activity exhibits broad bell-shaped pH profile with the acidic and alkaline pK(a) (pK(e1) and pK(e2)) values of about 4 and 10. The ionizable group for pK(e2) was assigned to Lys or Arg by thermodynamic analysis; however, no such residues are present in the active site. Hence, based on the crystal structure, we hypothesized that a water molecule bound to the main-chain nitrogen of Ala162 (W1) or the main-chain carbonyl oxygen of Pro217 (W2) is a candidate for the ionizable group for pK(e2) [Takeharu, H. et al. (2011) Biochim. Biophys. Acta 1814, 1940-1946]. In this study, we inspected this hypothesis. In the hydrolysis of (7-methoxycoumarin-4-yl)acetyl-L-Pro-L-Leu-Gly-L-Leu-[N(3)-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl]-L-Ala-L-Arg-NH(2), all 19 variants, in which one of all Lys and Arg residues was replaced by Ala, retained activity, indicating that neither Lys nor Arg is the ionizable group. pK(e2) values of A162S, A162V and A162G were 9.6 ± 0.1, 9.5 ± 0.1 and 10.4 ± 0.2, respectively, different from that of wild-type MMP-7 (WT) (9.9 ± 0.1) by 0.3-0.5 pH unit, and those of P217S, P217V and P217G were 10.1 ± 0.1, 9.8 ± 0.1 and 9.7 ± 0.1, respectively, different from that of WT by 0.1-0.2 pH unit. These results suggest a possibility of W1 or W2 as the ionizable group for pK(e2).

  17. Water

    Science.gov (United States)

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

  18. Single Molecule Studies on Dynamics in Liquid Crystals

    Directory of Open Access Journals (Sweden)

    Daniela Täuber

    2013-09-01

    Full Text Available Single molecule (SM methods are able to resolve structure related dynamics of guest molecules in liquid crystals (LC. Highly diluted small dye molecules on the one hand explore structure formation and LC dynamics, on the other hand they report about a distortion caused by the guest molecules. The anisotropic structure of LC materials is used to retrieve specific conformation related properties of larger guest molecules like conjugated polymers. This in particular sheds light on organization mechanisms within biological cells, where large molecules are found in nematic LC surroundings. This review gives a short overview related to the application of highly sensitive SM detection schemes in LC.

  19. Geometrical structures, vibrational frequencies, force constants and dissociation energies of isotopic water molecules (H2O, HDO, D2O, HTO, DTO, and T2O) under dipole electric field

    Institute of Scientific and Technical Information of China (English)

    Shi Shun-Ping; Zhang Quan; Zhang Li; Wang Rong; Zhu Zheng-He; Jiang Gang; Fu Yi-Bei

    2011-01-01

    The dissociation limits of isotopic water molecules are derived for the ground state. The equilibrium geometries,the vibrational frequencies, the force constants and the dissociation energies for the ground states of all isotopic water molecules under the dipole electric fields from -0.05 a.u. to 0.05 a.u. are calculated using B3P86/6-311++G(3df,3pf).The results show that when the dipole electric fields change from -0.05 a.u. to 0.05 a.u., the bond length of H-O increases whereas the bond angle of H-O-H decreases because of the charge transfer induced by the applied dipole electric field. The vibrational frequencies and the force constants of isotopic water molecules change under the influence of the strong external torque. The dissociation energies increase when the dipole electric fields change from -0.05 a.u.to 0.05 a.u. and the increased dissociation energies are in the order of H2O, HDO, HTO, D2O, DTO, and T2O under the same external electric fields.

  20. Insights into the mechanism of the reaction between tetrachloro-p-benzoquinone and hydrogen peroxide and their implications in the catalytic role of water molecules in producing the hydroxyl radial.

    Science.gov (United States)

    Li, Ping; Wang, Weihua; Sun, Qiao; Li, Zhen; Du, Aijun; Bi, Siwei; Zhao, Yan

    2013-08-26

    Detailed mechanisms for the formation of hydroxyl or alkoxyl radicals in the reactions between tetrachloro-p-benzoquinone (TCBQ) and organic hydroperoxides are crucial for better understanding the potential carcinogenicity of polyhalogenated quinones. Herein, the mechanism of the reaction between TCBQ and H2O2 has been systematically investigated at the B3LYP/6-311++G** level of theory in the presence of different numbers of water molecules. We report that the whole reaction can easily take place with the assistance of explicit water molecules. Namely, an initial intermediate is formed first. After that, a nucleophilic attack of H2O2 onto TCBQ occurs, which results in the formation of a second intermediate that contains an OOH group. Subsequently, this second intermediate decomposes homolytically through cleavage of the O-O bond to produce a hydroxyl radical. Energy analyses suggest that the nucleophilic attack is the rate-determining step in the whole reaction. The participation of explicit water molecules promotes the reaction significantly, which can be used to explain the experimental phenomena. In addition, the effects of F, Br, and CH3 substituents on this reaction have also been studied.

  1. Hydration and hydrogen bond network of water around hydrophobic surface investigated by terahertz spectroscopy.

    Science.gov (United States)

    Shiraga, K; Suzuki, T; Kondo, N; Ogawa, Y

    2014-12-21

    Water conformation around hydrophobic side chains of four amino acids (glycine, L-alanine, L-aminobutyric acid, and L-norvaline) was investigated via changes in complex dielectric constant in the terahertz (THz) region. Each of these amino acids has the same hydrophilic backbone, with successive additions of hydrophobic straight methylene groups (-CH2-) to the side chain. Changes in the degree of hydration (number of dynamically retarded water molecules relative to bulk water) and the structural conformation of the water hydrogen bond (HB) network related to the number of methylene groups were quantitatively measured. Since dielectric responses in the THz region represent water relaxations and water HB vibrations at a sub-picosecond and picosecond timescale, these measurements characterized the water relaxations and HB vibrations perturbed by the methylene apolar groups. We found each successive straight -CH2- group on the side chain restrained approximately two hydrophobic hydration water molecules. Additionally, the number of non-hydrogen-bonded (NHB) water molecules increased slightly around these hydrophobic side chains. The latter result seems to contradict the iceberg model proposed by Frank and Evans, where water molecules are said to be more ordered around apolar surfaces. Furthermore, we compared the water-hydrophilic interactions of the hydrophilic amino acid backbone with those with the water-hydrophobic interactions around the side chains. As the hydrophobicity of the side chain increased, the ordering of the surrounding water HB network was altered from that surrounding the hydrophilic amino acid backbone, thereby diminishing the fraction of NHB water and ordering the surrounding tetrahedral water HB network.

  2. Water Evaporation and Conformational Changes from Partially Solvated Ubiquitin

    Directory of Open Access Journals (Sweden)

    Saravana Prakash Thirumuruganandham

    2010-01-01

    Full Text Available Using molecular dynamics simulation, we study the evaporation of water molecules off partially solvated ubiquitin. The evaporation and cooling rates are determined for a molecule at the initial temperature of 300 K. The cooling rate is found to be around 3 K/ns, and decreases with water temperature in the course of the evaporation. The conformation changes are monitored by studying a variety of intermediate partially solvated ubiquitin structures. We find that ubiquitin shrinks with decreasing hydration shell and exposes more of its hydrophilic surface area to the surrounding.

  3. Ozone bioindication in Barcelona and surrounding area of Catalonia

    Energy Technology Data Exchange (ETDEWEB)

    Ribas, A.; Penuelas, J. [Univ. Autonoma de Barcelona, Barcelona (Spain). Ecophysiology Unit of CSIC

    2002-07-01

    A field study was conducted from July to September 2000 to assess ozone (O{sub 3}) phytotoxicity in Barcelona and surrounding areas of Catalonia (NE Spain) by using tobacco plants Bel-W3 and Populus nigra 'Brandaris' as bioindicators. The study was conducted simultaneously at eight sites where ozone concentrations and meteorological variables were continuously monitored. The ozone levels correlated well with ozone injury on the Bel-W3 cultivar, especially at stations established in the urban area of Barcelona, and in the first months of summer. In the second half of summer plants showed a decreasing efficiency in its biomonitoring capacity. The behaviour of Populus as bioindicator or biomonitor was less satisfactory. For both species it is necessary to improve cultivation conditions since water deficits seem to play an important role in bioindication in the Mediterranean region. (orig.)

  4. The lithosphere-asthenosphere Italy and surroundings

    CERN Document Server

    Panza, G F; Chimera, G; Pontevivo, A; Raykova, R

    2003-01-01

    The velocity-depth distribution of the lithosphere-asthenosphere in the Italian region and surroundings is imaged, with a lateral resolution of about 100 km, by surface wave velocity tomography and non-linear inversion. Maps of the Moho depth, of the thickness of the lithosphere and of the shear-wave velocities, down to depths of 200 km and more, are constructed. A mantle wedge, identified in the uppermost mantle along the Apennines and the Calabrian Arc, underlies the principal recent volcanoes, and partial melting can be relevant in this part of the uppermost mantle. In Calabria a lithospheric doubling is seen, in connection with the subduction of the Ionian lithosphere. The asthenosphere is shallow in the Southern Tyrrhenian Sea. High velocity bodies, cutting the asthenosphere, outline the Adria-lonian subduction in the Tyrrhenian Sea and the deep-reaching lithospheric root in the Western Alps. Less deep lithospheric roots are seen in the Central Apennines. The lithosphere-asthenosphere properties delineat...

  5. The lithosphere-asthenosphere: Italy and surroundings

    Institute of Scientific and Technical Information of China (English)

    GiulianoF.Panza; AntonellaPontevivo; GiordanoChimera; RenetaRaykova; AbdelkrimAoudia

    2003-01-01

    The velocity-depth distribution of the lithosphere-asthenosphere in the Italian region and surroundings is imaged, with a lateral resolution of about 100 km, by sur-face wave velocity tomography and non-linear inversion.Maps of the Moho depth, of the thickness of the lithos-phere and of the shear-wave velocities, down to depths of 200 km and more, are constructed. A mantle wedge, iden-tified in the uppermost mantle along the Apennines and the Calabrian Arc, underlies the prmctpat recent votca-noes, and partial melting can be relevant in this part of the uppermost mantle. In Calabria, a lithospheric dou-bling is seen, in connection with the subduction of the Ionian lithosphere. The asthenosphere is shallow in the Southern Tyrrhenian Sea. High velocity bodies, cutting the asthenosphere, outline the Adria-lonian subduction in the Tyrrhenian Sea and the deep-reaching lithospheric root in the Western Alps. Less deep lithospheric roots are seen in the Central Apennines. The lithosphere-asthenos-phere properties delineate a differentiation between the northern and the southern sectors of the Adriatic Sea,likely attesting the fragmentation of Adria.

  6. Preliminary design of surrounding heliostat fields

    Energy Technology Data Exchange (ETDEWEB)

    Collado, Francisco J. [Zaragoza University, Dpto. de Ingenieria Mecanica, CPS-B, Maria de Luna 3, 50018 Zaragoza (Spain)

    2009-05-15

    Recently, the author has shown elsewhere a simplified model that allows quick evaluations of the annual overall energy collected by a surrounding heliostat field. This model is the combination of an analytical flux density function produced by a heliostat, developed by the own author, and an optimized mirror density distribution developed by University of Houston for the Solar One Project. As main conclusion of this previous work, it was recognized that such pseudo-continuous simplified model should not substitute much more accurate discrete evaluations, which manage thousands of individual heliostat coordinates. Here in this work, the difficulty of generating a preliminary discrete layout of a large number of heliostats is addressed. The main novelty is the direct definition of thousands of heliostat coordinates through basically two parameters i.e. a simplified blocking factor and an additional security distance. Such procedure, which was formerly theoretically suggested by the author, is put into practice here, showing examples and commenting their problems and advantages. Getting a previous set of thousands of heliostat coordinates would be a major first step in the complex process of designing solar power tower (SPT). (author)

  7. Review of roadway control in soft surrounding rock under dynamic pressure

    Institute of Scientific and Technical Information of China (English)

    侯朝炯

    2003-01-01

    The basic characteristics of the soft rock roadway under the dynamic pressure are analyzed. At the same time, the three fundamental approaches for controlling the surrounding rock are proposed, which are improving the surrounding rock strength, lowering the rock mass stress and selecting the reasonable supporting technology. The research results are elucidated, including the distribution of the surrounding rock plastic zone, the movement and damage of the surrounding rock under the dynamic pressure, controlling the floor heave through reinforcing the roadway walls and corners, the new route to develop the roadway metal supporting technique, the key theory and technique for the bolt supporting in the coal roadway, the performance and prospect of the ZKD high-water-content quick-setting material, and so on. Finally, some personally views are put forward about the roadway metal supporting, bolt supporting, new material and the stress-relief under the high stress condition.

  8. Molecular Dynamics Simulation of Water Nanodroplets on Silica Surfaces at High Air Pressures

    DEFF Research Database (Denmark)

    Zambrano, Harvey A; Jaffe, Richard Lawrence; Walther, Jens Honore

    2010-01-01

    e.g., nanobubbles. In the present work we study the role of air on the wetting of hydrophilic systems. We conduct molecular dynamics simulations of a water nanodroplet on an amorphous silica surface at different air pressures. The interaction potentials describing the silica, water, and air...... are obtained from the literature. The silica surface is modeled by a large 32 ⨯ 32 ⨯ 2 nm amorphous SiO2 structure consisting of 180000 atoms. The water consists of 18000 water molecules surrounded by N2 and O2 air molecules corresponding to air pressures of 0 bar (vacuum), 50 bar, 100 bar and 200 bar. We...... perform extensive simulations of the water- air equilibrium and calibrate the water-air interaction to match the experimental solubility of N2 and O2 in water. For the silica-water system we calibrate the water-silica interaction to match the experimental contact angle of 27º. We subsequently study...

  9. Water-mediated conformational transitions in nicotinic receptor M2 helix bundles: a molecular dynamics study.

    Science.gov (United States)

    Sankararamakrishnan, R; Sansom, M S

    1995-12-27

    The ion channel of the nicotinic acetylcholine receptor is a water-filled pore formed by five M2 helix segments, one from each subunit. Molecular dynamics simulations on bundles of five M2 alpha 7 helices surrounding a central column of water and with caps of water molecules at either end of the pore have been used to explore the effects of intrapore water on helix packing. Interactions of water molecules with the N-terminal polar sidechains lead to a conformational transition from right- to left-handed supercoils during these stimulations. These studies reveal that the pore formed by the bundle of M2 helices is flexible. A structural role is proposed for water molecules in determining the geometry of bundles of isolated pore-forming helices.

  10. Flux controllable pumping of water molecules in a double-walled carb on nanotub e%通量可控的双壁碳纳米管水分子泵∗

    Institute of Scientific and Technical Information of China (English)

    曹平; 罗成林; 陈贵虎; 韩典荣; 朱兴凤; 戴亚飞

    2015-01-01

    A water pumping system model has been designed based on the double-walled carbon nanotube. In this system, the inner tube is fixed as the water channel, while the exterior one can move, similar to the piston motion along the axial direction, to create a pumping force. Molecular dynamics simulations confirm that both the water flux and the water dipole orientation are sensitive to the velocity of motions of the outer tube so that a controllable unidirectional water flow can be achieved in this system by varying the velocity. Its pumping ability comes mainly from the carbon–water van der Waals driving forces of the exterior tube. The piston motion of the outer tube changes the position of the vdW balance point, which not only leads to the increase of vdW force on the water molecules already residing in the inner tube, but also enlarges their accelerated distance. Meanwhile, the orientation of water molecules inside the inner tube is strongly coupled to the water flux, the probability of +dipole states attains unity at v=0.05 Å/ps, where the water flux reaches its maximum value (2.02 ns−1). Compared to the pump which is controlled by uniform electric field, the transmission efficiency of our mechanical pump is higher. This design may open a new way for water pumping in the field of nanodevices.%以双壁碳纳米管作为基本单元设计了一种新型纳米机械水泵,其内管固定作为水分子通道,外管做活塞式轴向运动。分子动力学计算表明,水分子净通量及管内水分子电偶极矩分布均与外管运动速率有强烈耦合效应。该设计可以实现水分子的高效单向运输,且输运效率可以通过外管活塞运动的速率进行调控。这些发现可为未来实用纳米分子泵器件的设计提供新的思路。

  11. A bio-inspired, small molecule electron-coupled-proton buffer for decoupling the half-reactions of electrolytic water splitting.

    Science.gov (United States)

    Rausch, Benjamin; Symes, Mark D; Cronin, Leroy

    2013-09-18

    Electron-coupled-proton buffers (ECPBs) allow H2 and O2 evolution to be separated from each other in time during the electrolysis of water. Natural photosynthetic systems achieve an analogous feat during water splitting and employ a range of intermediate redox mediators such as quinone derivatives to aid this process. Drawing on this natural example, we show that a low molecular weight quinone derivative is capable of decoupling H2 evolution from O2 evolution at scale during electrochemical water splitting. This work could significantly lower the cost of ECPBs, paving the way for their more widespread adoption in water splitting.

  12. Physical state of poorly water soluble therapeutic molecules loaded into SBA-15 ordered mesoporous silica carriers: a case study with itraconazole and ibuprofen.

    Science.gov (United States)

    Mellaerts, Randy; Jammaer, Jasper A G; Van Speybroeck, Michiel; Chen, Hong; Van Humbeeck, Jan; Augustijns, Patrick; Van den Mooter, Guy; Martens, Johan A

    2008-08-19

    The ordered mesoporous silica material SBA-15 was loaded with the model drugs itraconazole and ibuprofen using three different procedures: (i) adsorption from solution, (ii) incipient wetness impregnation, and (iii) heating of a mixture of drug and SBA-15 powder. The location of the drug molecules in the SBA-15 particles and molecular interactions were investigated using nitrogen adsorption, TGA, DSC, DRS UV-vis, and XPS. The in vitro release of hydrophobic model drugs was evaluated in an aqueous environment simulating gastric fluid. The effectiveness of the loading method was found to be strongly compound dependent. Incipient wetness impregnation using a concentrated itraconazole solution in dichloromethane followed by solvent evaporation was most efficient for dispersing itraconazole in SBA-15. The itraconazole molecules were located on the mesopore walls and inside micropores of the mesopore walls. When SBA-15 was loaded by slurrying it in a diluted itraconazole solution from which the solvent was evaporated, the itraconazole molecules ended up in the mesopores that they plugged locally. At a loading of 30 wt %, itraconazole exhibited intermolecular interactions inside the mesopores revealed by UV spectroscopy and endothermic events traced with DSC. The physical mixing of itraconazole and SBA-15 powder followed by heating above the itraconazole melting temperature resulted in formulations in which glassy itraconazole particles were deposited externally on the SBA-15 particles. Loading with ibuprofen was successful with each of the three loading procedures. Ibuprofen preferably is positioned inside the micropores. In vitro release experiments showed fast release kinetics provided the drug molecules were evenly deposited over the mesoporous surface.

  13. Solar energy driven photocatalytic membrane modules for water reuse in agricultural and food industries. Pre-industrial experience using s-triazines as model molecules

    OpenAIRE

    Ignazio Renato Bellobono; Franca Morazzoni; Riccardo Bianchi; Emilia Simona Mangone; Rodica Stanescu; Cristina Costache; Paola Maria Tozzi

    2005-01-01

    A membrane module, utilizing photocatalytic membranes, has been employed in a pilot plant, in conditions of solar irradiation, to investigate photomineralisation of atrazine, propazine, terbutylazine, symazine, prometryn, and ametryn, as model molecules of s-triazine herbicides, at a standard concentration (1.0 ppm) simulating those of contaminated aquifers, by using ozone as oxygen supplier. Photocatalytic composite membranes immobilised 30±3 wt.% of TiO2 and 6 wt.% of a synergic mixture of ...

  14. Preliminary Analysis of Slope Stability in Kuok and Surrounding Areas

    Directory of Open Access Journals (Sweden)

    Dewandra Bagus Eka Putra

    2016-12-01

    Full Text Available The level of slope influenced by the condition of the rocks beneath the surface. On high level of slopes, amount of surface runoff and water transport energy is also enlarged. This caused by greater gravity, in line with the surface tilt from the horizontal plane. In other words, topsoil eroded more and more. When the slope becomes twice as steep, then the amount of erosion per unit area be 2.0 - 2.5 times more. Kuok and surrounding area is the road access between the West Sumatra and Riau which plays an important role economies of both provinces. The purpose of this study is to map the locations that have fairly steep slopes and potential mode of landslides. Based on SRTM data obtained,  the roads in Kuok area has a minimum elevation of + 33 m and a maximum  + 217.329 m. Rugged road conditions with slope ranging from 24.08 ° to 44.68 ° causing this area having frequent landslides. The result of slope stability analysis in a slope near the Water Power Plant Koto Panjang, indicated that mode of active failure is toppling failure or rock fall and the potential zone of failure is in the center part of the slope.

  15. 北京市平谷应急水源地周边农业土壤中重金属分布及风险评价%Distribution and Ecological Risk Assessment of Heavy Metals in Agricultural Soils Surrounding a Contingency Water Source, Beijing

    Institute of Scientific and Technical Information of China (English)

    唐磊; 张会昌; 季宏兵; 冯金国; 姚俊; 闫广新

    2015-01-01

    采用ArcGIS空间分析技术和多元统计方法研究了北京市平谷应急水源地周边农业土壤中重金属空间分布及来源,并基于潜在生态危害指数法进行了生态风险评价。结果表明,土壤中重金属含量均值由大到小为Mn﹥Pb﹥Cr﹥As﹥Hg﹥Cd,所有重金属含量均值都高于北京市土壤背景值。Pb、Cd和As污染较为严重,含量均值分别为96.78、0.25、28.40 mg·kg-1,且主要是人为来源;Mn和Cr元素平均含量稍高于北京市土壤背景值,主要来源为自然源;Hg元素的平均含量也稍高于北京市土壤背景值,是自然源和人为源共同作用的结果。重金属元素单项污染潜在生态风险系数从大到小依次为Cd﹥Hg﹥As﹥Pb﹥Cr﹥Mn,6种重金属综合潜在生态风险指数RI值为169.29,为中等生态危害,东南方向土壤重金属生态危害高于西北方向。综上所述,该水源地的土壤已经受到重金属的潜在威胁,其生态风险不容忽视。%Heavy metals in soils surrounding water source area pose direct risks to the water safety. Here the spatial distribution and sources of heavy metals in agricultural soils around a contingency water source of Pinggu, Beijing, were elucidated by ArcGIS and multivariate anal-ysis. The ecological risk assessment of soil heavy metals was also performed using potential ecological risk index(RI). The mean concentra-tions of heavy metals in soils were in order of [Mn]﹥[Pb]﹥[Cr]﹥[As]﹥[Hg]﹥[Cd], all exceeding the soil background values of Beijing. The soils were seriously polluted by Pb, Cd and As, with the mean concentrations of 96.78, 0.25 and 28.40 mg·kg-1, respectively. These metals mainly came from the human activities via mineral exploitation and transportation. The concentrations of Mn, Cr and Hg were slightly higher than the soil background values. Manganese and Cr were derived from the natural sources by weathering of rock and soil parent materials

  16. 2008年江苏省淮安市沿淮河和洪泽湖周边地区饮水型砷中毒流行病学调查%Epidemiology investigation on arsenism from drinking water along Huai'he River and the surrounding area of Hong'ze lake in Huai'an city of Jinngsu province in 2008

    Institute of Scientific and Technical Information of China (English)

    贾从英; 唐勇; 杨文洲; 赵怀荣; 胡伟; 王仪; 潘恩春; 袁守国; 孙道宽; 陈思红

    2010-01-01

    Objective To explore the distribution of water with high level arsenic and prevalence of arsenism along Huai'he River and the surrounding area of Hong'ze lake in Huai'an of Jiangsu. Methods Wate rsamples were collected and tested in 2008 from 18 villages of 6 towns according to history data in 3 counties like Xuyi,Jinhu and Hongze. Samples having arsenic level higher than 0.05 mg/L were investigated by epidemiological method and the patients were diagnosed by Standard of Diagnosis for Endemic Arsenism. Results All 5199 water samples were determined,and 260 water samples were exceeding the national drinking water quality level (0.05 mg/L) in 3 counties,the rates of exceeding diagnosis were 5.6%(247/4454),0.7%(4/597),6.0%(9/148) respectively. Total detected rate of endemic arsenic disease was 5.94%(128/2155). The detected rates of age group of 0 ~ ,20 ~,30 ~ ,40 ~ ,50 ~ ,60 ~ ,70 ~ ,80 ~ were 2.86%(1/35),2.11%(2/95),1.26%(3/239),3.10%(16/516),5.53% (32/579),10.07%(41/407),11.84%(27/228),10.71%(6/56) respectively. The detected rate of male (9.10%,78/857) was higher than that of female(3.85%,50/1298,χ~2 = 25.46,P 进行地砷病诊断.结果 共检测5199份水样,盱眙、金湖、洪泽3个县共有260份水样的水砷超过国家标准(0.05 mg/L),水砷超标率分别为5.6%(247/4454)、0.7%(4/597)、6.0%(9/148).地砷病患者总检出率为5.94%(128/2155),16~、20~、30~、40~、50~、60~、70~、80~岁的地砷病检出率分别为2.86%(1/35)、2.11%(2/95)、1.26%(3/239)、3.10%(16/516)、5.53%(32/579)、10.07%(41/407)、11.84%(27/228)、10.71%(6/56).男性的检出率[9.10%(78/857)]高于女性[3.85%(50/1298),χ~2=25.46,P<0.01].结论 淮安市沿淮河和洪泽湖周边地区的盱眙、金湖和洪泽县存在地砷病病区,建议加强地砷病的防治工作.

  17. Tidal propagation in the Gulf of Khambhat, Bombay High, and surrounding areas

    Digital Repository Service at National Institute of Oceanography (India)

    Unnikrishnan, A.S.; Shetye, S.R.; Michael, G.S.

    -diurnal and diurnal constituents at forty-two ports in the Gulf and surrounding areas is sued to define characteristics of the tides. A barotropic numerical model based on shallow water wave equations to simulate the sea level and circulation in the region is used...

  18. Dietary aluminium Intake Level for Rent Animals in a Primary and Secondary Aluminium Industry Surrounding Area

    OpenAIRE

    2010-01-01

    The study was carried out in an aluminium industry surrounding area on purpose to evaluate dietary aluminium intake level for rent animals originated from fodder and water consumed by them. There were taken feed and water samples in different periods and from increasing distances from industrial platform, determined the aluminium level by atomic spectroscopy and calculated the rations for cattle and poultry. Conclusions: aluminium dietary intake level by ration depends by forage period for st...

  19. Chromium in surface water and groundwater in the surrounding area of a tannery: relationships with water quality baseline, Elena, Cordoba. Argentina; Cromo en aguas subterraneas y superficiales en el entorno de una curtiembre, relacion con valores de fondo natural. Elena, Cordoba. Argentina

    Energy Technology Data Exchange (ETDEWEB)

    Matteoda, E.; Blarasin, M.; Damilano, G.; Cabrera, A.; Giuliano Albo, J.

    2009-07-01

    The basin of the El Barreal stream is a dominantly rural area in which groundwater is used for all activities whereas the stream is used as sink of residues and effluents. The existence of a tannery, which discharge the effluents into a wetland (which is drained by the stream), reveals the need to study the presence of Chromium in surface and groundwater and to compare values derived from pollution with those corresponding to the natural water baseline values. Fifty three samples of surface and groundwater were abstracted and chemical analyses were made, including total Chromium in water and plants. The chemical analysis results were studied by means of conventional and statistical techniques. The local and regional geological characteristics allow us to interpret that Chromium in water is derived from source minerals, being possible to stand out that high values probably are related to nearby serpentinite bodies.The values of total chrome in surface and groundwater are included in the natural quality baseline range calculated for this basin (0,25-5ug/L), exempting those samples with higher values linked to sites with farming activities and to the wetland environment where the Chromium effluent is discharged. In the last place, Chromium was retained in soil and plants whereas the aquifer was affected by a contaminant plume of total dissolved solids because of advective-dispersive transport. In the 2009 monitoring survey, a small increase of Chromium in groundwater was detected in relation to that of 2005, being assumed that partial desorption of Chromium is taking place from the solid phase. (Author) 19 refs.

  20. Gauge-origin-independent magnetizabilities of solvated molecules using the polarizable continuum model

    Science.gov (United States)

    Ferrighi, Lara; Marchesan, Domenico; Ruud, Kenneth; Frediani, Luca; Coriani, Sonia

    2005-11-01

    We present an implementation of the polarizable continuum model in its integral equation formulation for the calculation of the magnetizabilities of solvated molecules. The gauge-origin independence of the calculated magnetizabilities and the fast basis set convergence are ensured through the use of London atomic orbitals. Our implementation can use Hartree-Fock and multiconfigurational self-consistent-field (MCSCF) wave functions as well as density-functional theory including hybrid functionals such as B3LYP. We present the results of dielectric continuum effects on water and pyridine using MCSCF wave functions, as well as dielectric medium effects on the magnetizability of the aromatic amino acids as a model for how a surrounding protein environment affects the magnetizability of these molecules. It is demonstrated that the dielectric medium effects on the magnetizability anisotropies of the aromatic amino acids may be substantial, being as large as 25% in the case of tyrosine.

  1. 磷脂分子在水中形成不同聚集体的机制探讨%Discussion on mechanism of the formation of different phospholipid molecules aggregates in water

    Institute of Scientific and Technical Information of China (English)

    薛士兴; 王向涛; 李永吉

    2012-01-01

    Phospholipid molecules are the basic composition of life, which possesses amphiphilic molecular structure and biological homology. The self-assembly aggregates of liposomes is widely used in drug delivery systems. However, the structure of the phospholipid molecule aggregates in water were diverse, including not only spherical liposomes, but also tubular structures (such as microtubules) . By studying related literature, the mechanism of the formation of different phospholipid molecule aggregates was analyzed and summarized, with focus on the effects of the amphiphilic structure and molecular morphology of the phospholipid molecules on the formation of different self-assembly aggregates. This discussion may have important theoretical significance for the preparation of phospholipid molecular aggregates.%磷脂分子作为生命体的基本组成物质,既具有两亲性的分子结构,又具有生物同源性,因此,其自组装聚集体-脂质体在药物载体方面得到广泛应用.但磷脂分子在水中形成的聚集体结构多样,不仅有球状的脂质体,还有管状结构(如微管).本文通过研究国内外相关文献,分析、整理和归纳了磷脂分子在水中形成不同聚集体的机制,主要讲述了磷脂分子的两亲性结构、分子形态对形成不同自组装聚集体的影响,对于磷脂分子聚集体的制备具有重要的理论指导意义.

  2. Ab initio study of the chemical states of water on Cr 2O 3(0 0 0 1): From the isolated molecule to saturation coverage

    Science.gov (United States)

    Costa, Dominique; Sharkas, Kamal; Islam, Mazharul M.; Marcus, Philippe

    2009-08-01

    The reactivity of the (0 0 0 1)-Cr-Cr 2O 3 surface towards water was studied by means of periodic DFT + U. Several water coverages were studied, from 1.2H 2O/nm 2 to 14.1H 2O/nm 2, corresponding to ¼, 1, 2 and 3 water/Cr at the (0 0 0 1)-Cr 2O 3 surface, respectively. With increasing coverage, water gradually completes the coordination sphere of the surface Cr atoms from 3 (dry surface) to 4 (1.2 and 4.7H 2O/nm 2), 5 (9.4H 2O/nm 2) and 6 (14.1H 2O/nm 2). For all studied coverages, water replaces an O atom from the missing above plane. At coverages 1.2 and 4.7H 2O/nm 2, the Cr-O s (surface oxygen) acid-base character and bond directionality govern the water adsorption. The adsorption is molecular at the lowest coverage. At 4.7H 2O/nm 2, molecular and dissociative states are isoenergetic. The activation energy barrier between the two states being as low as 12 kJ/mol, allowing protons exchanges between the OH groups, as evidenced by ab inito molecular dynamics at room temperature. At coverages of 9.4 and 14.1H 2O/nm 2, 1D- (respectively, 2D-) water networks are formed. The resulting surface terminations are -Cr(OH) 2 and -Cr(OH) 3- like, respectively. The increased stability of those terminations as compared to the previous ones are due to the stabilization of the adsorbed phase through a H-bond network and to the increase in the Cr coordination number, stabilizing the Cr ( t2g) orbitals in the valence band. An atomistic thermodynamic approach allows us to specify the temperature and water pressure domains of prevalence for each surface termination. It is found that the -Cr(OH) 3-like, -Cr(OH) 2 and anhydrous surfaces may be stabilized depending on ( T, P) conditions. Calculated energies of adsorption and OH frequencies are in good agreement with published experimental data and support the full hydroxylation model, where the Cr achieves a 6-fold coordination, at saturation.

  3. Effects of particle size and surrounding media on optical radiation efficiencies of spherical plasmonic metal nanoparticles

    Indian Academy of Sciences (India)

    Vinayak A Dhumale; Preeti V Shah; Rishi B Sharma; Katsuaki Tanabe

    2012-04-01

    The optical radiation efficiency (), the ratio of scattering cross-section to extinction cross-section, of spherical metal nanoparticles (M= Al, Ag, Au and Cu) surrounded by glass and water was calculated using classical electrostatics. The effect of varying particle diameter (∼100 nm) on was also studied for free space wavelengths in the range of 400–1200 nm. The variations in the value of with the diameter () of the metal nanoparticles were calculated on the basis of quasi-static approximation. The increases with the size of metal nanoparticles. Corresponding to a metal nanoparticle, was found to exhibit a sharp dip (dip) at a characteristic wavelength ()M in a particular medium ( = air, glass and water). ()M was independent of particle size. The (medium)M was found to be slightly blue shifted for all metal nanoparticles surrounded by glass or water with respect to those in the air.

  4. THE CLASSIFICATION OF THE SURROUNDINGS OF COAL MINING ROADWAYS

    Institute of Scientific and Technical Information of China (English)

    邹喜正; 侯朝炯; 李华祥

    1996-01-01

    This introduces the calculation of opaper the deformationg .the Surroundings of coaowaysand the divisi of surroundings into 5 levels by means or !fuzzy integral assess mairrx, wnlcnserves-asthe scientific basis for selecting supporting pattern of roadways and determining the, pa-rameters of support.

  5. Dipole Correlation of the Electronic Structures of theConformations of Water Molecule Evolving Through theNormal Modes of Vibrations Between Angular (C2v to Linear(D∝h Shapes

    Directory of Open Access Journals (Sweden)

    Arindam Chakraborty

    2006-03-01

    Full Text Available In order to settle the issue of equivalence or non-equivalence of the two lone pairsof electrons on oxygen atom in water molecule, a quantum chemical study of the dipolecorrelation of the electronic structure of the molecule as a function of conformationsgenerated following the normal modes of vibrations between the two extremeconformations, C2v (∠HOH at 90o and D∝h (∠HOH at 180o, including the equilibrium one,has been performed. The study invokes quantum mechanical partitioning of moleculardipoles into bond moment and lone pair moment and localization of delocalized canonicalmolecular orbitals, CMO’s into localized molecular orbitals, LMO’s. An earlier suggestion,on the basis of photoelectron spectroscopy, that one lone pair is in p-type and the other is ins-type orbital of O atom of water molecule at its equilibrium shape, and also the qualitative“Squirrel Ears” structure are brought under serious scrutiny. A large number ofconformations are generated and the charge density matrix, dipole moment of eachconformation is computed in terms of the generated canonical molecular orbitals, CMO’sand then Sinanoğlu’s localization method is invoked to localize the CMO’s of eachconformation and the quantum mechanical hybridizations of all the bonds and lone pairs onO center are evaluated in terms of the localized molecular orbitals. Computed datademonstrate that the electronic structures i.e. two bond pairs and two lone pairs and itshybridization status of all conformations of water molecule are straightforward in terms ofthe LMO’s. It is further revealed that the pattern of orbital hybridization changescontinuously as a function of evolution of molecular shape. The close analysis of thegenerated LMO’s reveals that one lone pair is accommodated in a pure p orbital and anotherlone pair is in a hybrid

  6. A groundwater-flow model for the Treasure Valley and surrounding area, southwestern Idaho

    Science.gov (United States)

    Bartolino, James R.; Vincent, Sean

    2017-04-17

    The U.S. Geological Survey (USGS), in partnership with the Idaho Department of Water Resources (IDWR) and Idaho Water Resource Board (IWRB), will construct a numerical groundwater-flow model of the Treasure Valley and surrounding area. Resource managers will use the model to simulate potential anthropogenic and climatic effects on groundwater for water-supply planning and management. As part of model construction, the hydrogeologic understanding of the aquifer system will be updated with information collected during the last two decades, as well as new data collected for the study.

  7. How is the water molecule activated on metalloporphyrins? Oxygenation of substrates induced through one-photon/two-electron conversion in artificial photosynthesis by visible light.

    Science.gov (United States)

    Shimada, Tetsuya; Kumagai, Akihiro; Funyu, Shigeaki; Takagi, Shinsuke; Masui, Dai; Nabetani, Yu; Tachibana, Hiroshi; Tryk, Donald A; Inoue, Haruo

    2012-01-01

    The reaction mechanism of the highly efficient (phi = 0.60), selective photochemical epoxidation of alkenes sensitized by CO-coordinated tetra(2,4,6-trimethyl)phenylporphyrinatoruthenium(II) (Ru(II)TMP(CO)), with water acting both as an electron and oxygen atom donor, was investigated. The steady-state light irradiation of the reaction mixture indicated the formation of the Ru(II)TMP (CO) cation radical under neutral conditions, which was effectively trapped by an hydroxide ion to regenerate the starting sensitizer. By means of a laser flash photolysis experiment, the formation of the cation radical as the primary process from the triplet excited state of Ru(II)TMP(CO) was clearly observed. Four kinds of transients were detected in completely different ranges of the delay time: the excited triplet state of Ru(II)TMP(CO) [delay time region reaction mechanism was revealed that involves RuTMP(CO) cation radical formation from the triplet excited state of the sensitizer, followed by attack of an hydroxide ion to form an hydroxyl-coordinated Ru-porphyrin (Intermediate [I]) and subsequent reaction with cyclohexene to form Intermediate [II]. The kinetics for each step of the successive processes was carefully analyzed and their rate constants were determined. The two-electron oxidation of water by one-photon irradiation, as revealed in the photochemical epoxidation, is proposed to be one of the more promising candidates to get through the bottleneck of water oxidation in artificial photosynthesis.

  8. High Performance Small-Molecule Cathode Interlayer Materials with D-A-D Conjugated Central Skeletons and Side Flexible Alcohol/Water-Soluble Groups for Polymer Solar Cells.

    Science.gov (United States)

    Han, Jianxiong; Chen, Youchun; Chen, Weiping; Yu, Chengzhuo; Song, Xiaoxian; Li, Fenghong; Wang, Yue

    2016-12-07

    A new class of organic cathode interfacial layer (CIL) materials based on isoindigo derivatives (IID) substituted with pyridinium or sulfonate zwitterion groups were designed, synthesized, and applied in polymer solar cells (PSCs) with PTB7:PC71BM (PTB7: polythieno[3,4-b]-thiophene-co-benzodithiophene and PC71BM: [6,6]-phenyl C71-butyric acidmethyl ester) as an active layer. Compared with the control device, PSCs with an IID-based CIL show simultaneous enhancement of open-circuit voltage (Voc), short-circuit current (Jsc), and fill factor (FF). Systematic optimizations of the central conjugated core and side flexible alcohol-soluble groups demonstrated that isoindigo-based CIL material with thiophene and sulfonate zwitterion substituent groups can efficiently enhance the PSC performance. The highest power conversion efficiency (PCE) of 9.12%, which is 1.75 times that of the control device without CIL, was achieved for the PSC having an isoindigo-based CIL. For the PSCs with an isoindigo-based CIL, the molecule-dependent performance property studies revealed that the central conjugated core with D-A-D characteristics and the side chains with sulfonate zwitterions groups represents an efficient strategy for constructing high performance CILs. Our study results may open a new avenue toward high performance PSCs.

  9. Natural radioactivity content in groundwater of Mt. Etna’s eastern flank and gamma background of surrounding rocks.

    Directory of Open Access Journals (Sweden)

    Beata Kozłowska

    2016-02-01

    Full Text Available Waters of Mt. Etna are the main source of drinking water for the local population and are also distributed in municipal supply systems to neighbouring areas. Radioactivity in underground waters and surrounding rocks from the eastern flank of Mt.Etnawas investigated on the basis of 9 water and 8 rocks samples from 12 localities altogether. Three samples were from water drainage galleries and six from water wells. All water intakes are used for consumption. Activity concentration of uranium isotopes 234,238U, radium isotopes 226,228Ra and radon 222Rn were determined with the use different nuclear spectrometry techniques. The determination of uranium isotopes was carried out with the use of alpha spectrometry. The measurements of radium and radon activity concentration in water were performed with the use of a liquid scintillation technique. Additionally, rocks surrounding the intakes were examined with gamma spectrometry. All water samples showed uranium concentration above Minimum Detectable Activity (MDA, with the highest total uranium (234U + 238U activity concentration equal to 149.2±6 mBq/L. Conversely, all samples showed radium isotopes activity concentrations below MDA. Radon activity concentration was within the range from 2.91±0.36 to 21.21±1.10 Bq/L, hence these waters can be classified as low – radon waters. Gamma natural background of the rocks surrounding the water sampling sites was found on the same levels as other volcanic rocks of Italy.

  10. Water

    Science.gov (United States)

    Leopold, Luna Bergere; Baldwin, Helene L.

    1962-01-01

    What do you use water for?If someone asked you this question you would probably think right away of water for drinking. Then you would think of water for bathing, brushing teeth, flushing the toilet. Your list would get longer as you thought of water for cooking, washing the dishes, running the garbage grinder. Water for lawn watering, for play pools, for swimming pools, for washing the car and the dog. Water for washing machines and for air conditioning. You can hardly do without water for fun and pleasure—water for swimming, boating, fishing, water-skiing, and skin diving. In school or the public library, you need water to wash your hands, or to have a drink. If your home or school bursts into flames, quantities of water are needed to put it out.In fact, life to Americans is unthinkable without large supplies of fresh, clean water. If you give the matter a little thought, you will realize that people in many countries, even in our own, may suffer from disease and dirt simply because their homes are not equipped with running water. Imagine your own town if for some reason - an explosion, perhaps - water service were cut off for a week or several weeks. You would have to drive or walk to a neighboring town and bring water back in pails. Certainly if people had to carry water themselves they might not be inclined to bathe very often; washing clothes would be a real chore.Nothing can live without water. The earth is covered by water over three-fourths of its surface - water as a liquid in rivers, lakes and oceans, and water as ice and snow on the tops of high mountains and in the polar regions. Only one-quarter of our bodies is bone and muscle; the other three-fourths is made of water. We need water to live, and so do plants and animals. People and animals can live a long time without food, but without water they die in a few days. Without water, everything would die, and the world would turn into a huge desert.

  11. STUDIES OF THE ANTENNA EFFECT IN POLYMER MOLECULES ENERGY MIGRATION AND TRAPPING IN NAPHTHALENE-CONTAINING POLYELECTROLYTES

    Institute of Scientific and Technical Information of China (English)

    1998-01-01

    Polymers of 1- and 2-vinylnaphthalene containing more than about 50mol% sulfonic acid groups dissolve in water to form "hypercoiled" conformations which have many of the properties of micelles. Hydrophobic molecules such as anthracene and perylene are selectively absorbed in these pseudo micellar structures, and their fluorescence emission is sensitized by energy transfer from the surrounding naphthalene chromophores.When irradiated with UV light in the presence of oxygen, the emission of perylene rapidly decreases. It is proposed that this is due to reaction of singlet oxygen with the perylene trapped in the hypercoiled polymer.

  12. MicroCT Bone Densitometry: Context Sensitivity, Beam Hardening Correction and the Effect of Surrounding Media

    Directory of Open Access Journals (Sweden)

    Philip L. Salmon

    2014-12-01

    Full Text Available The context-sensitivity of microCT bone densitometry due to beam hardening artefacts was assessed. Bones and teeth are scanned with varying thickness of surrounding media (water, alcohol, biological tissue and it is important to understand how this affects reconstructed attenuation (“density” of the mineralized tissue. Aluminium tubes and rods with thickness 0.127mm–5mm were scanned both in air or surrounded by up to 2cm of water. Scans were performed with different energy filters and degrees of software beam hardening correction (BHC. Also tested were the effects of signal-to-noise ratio, magnification and truncation. The thickness of an aluminium tube significantly affected its mean reconstructed attenuation. This effect of thickness could be reduced substantially by BHC for scans in air, but not for scans in water. Varying thickness of surrounding water also changed the mean attenuation of an aluminium tube. This artefact could be almost eliminated by an optimal BHC value. The “cupping” artefact of heterogeneous attenuation (elevated at outer surfaces could be corrected if aluminium was scanned in air, but in water BHC was much less effective. Scan truncation, changes to magnification and signal-to-noise ratio also caused artificial changes to measured attenuation. Measurement of bone mineral density by microCT is highly context sensitive. A surrounding layer of liquid or biological tissue reduces the ability of software BHC to remove bone density artefacts. Sample thickness, truncation, magnification and signal to noise ratio also affect reconstructed attenuation. Thus it is important for densitometry that sample and calibration phantom dimensions and mounting materials are standardised.

  13. 水蒸气分子在金属钚表面吸附的量子力学计算%Adsorption Study of Water Vapor Molecule on Metal Pu Surface by Quantum Mechanism Computation

    Institute of Scientific and Technical Information of China (English)

    陈军; 蒙大桥; 孙希媛; 杜际广; 蒋刚

    2012-01-01

    Employing density functional method (B3LYP) with the relativistic effective core potential (RECP) for Pu atom and all-electron basis set aug-cc-pVTZ for O and H atoms, the equilibrium geometrical structures of PuO2 molecule were optimized. In addition, four structures for Pu-water were proposed and studied. The results indicate that water molecule tends to dissociate to form more stable structure with Pu. Due to the lager difference of electronegativity for Pu and O atoms, the stable structure is from the interaction of Pu and O atoms. The thermodynamic functions of adsorption and dissociation reactions of Pu and H2O were calculated according to electronic-vibration approximation. The results show that the water vapor molecule can't adsorb on Pu surface even at low temperature, in contrast, dissociation reactions of H2O on Pu surface can occur spontaneously.%采用密度泛函理论(B3LYP)方法,钚原子采用相对论有效原子实势(RECP) SDD基组,氢、氧原子采用aug-cc-pVTZ全电子基组,优化了PuO2的分子结构,得到了相应的平衡几何构型.同时优化了Pu-H2O的4个稳定异构体.比较能量发现水分子易于解离,从而与Pu形成更稳定的结构.由于Pu与O原子的电负性相差很大易发生电荷转移,分子的稳定性主要源于Pu-O之间的相互作用.根据电子-振动近似理论,计算了不同温度下金属Pu与H2O吸附与解离反应的生成热力学函数.计算表明,即使在低温下,H2O蒸汽分子也无法在金属钚表面形成分子吸附,相反,在金属钚表面水分子的解离可自发进行.

  14. Black hole solutions surrounded by perfect fluid in Rastall theory

    Science.gov (United States)

    Heydarzade, Y.; Darabi, F.

    2017-08-01

    In this work, we obtain uncharged∖charged Kiselev-like black holes as a new class of black hole solutions surrounded by perfect fluid in the context of Rastall theory. Then, we study the specific cases of the uncharged∖charged black holes surrounded by regular matter like dust and radiation, or exotic matter like quintessence, cosmological constant and phantom fields. By comparing the Kiselev-like black hole solutions in Rastall theory with the Kiselev black hole solutions in GR, we find an effective perfect fluid behavior for the black hole's surrounding field. It is shown that the corresponding effective perfect fluid has interesting characteristic features depending on the different ranges of the parameters in Rastall theory. For instance, Kiselev-like black holes surrounded by regular matter in Rastall theory may be considered as Kiselev black holes surrounded by exotic matter in GR, or Kiselev-like black holes surrounded by exotic matter in Rastall theory may be considered as Kiselev black holes surrounded by regular matter in GR.

  15. Surround suppression and sparse coding in visual and barrel cortices

    Directory of Open Access Journals (Sweden)

    Robert N S Sachdev

    2012-07-01

    Full Text Available During natural vision the entire retina is stimulated. Likewise, during natural tactile behaviors, spatially extensive regions of the somatosensory surface are co-activated. The large spatial extent of naturalistic stimulation means that surround suppression, a phenomenon whose neural mechanisms remain a matter of debate, must arise during natural behavior. To identify common neural motifs that might instantiate surround suppression across modalities, we review models of surround suppression and compare the evidence supporting the competing ideas that surround suppression has either cortical or sub-cortical origins in visual and barrel cortex. In the visual system there is general agreement lateral inhibitory mechanisms contribute to surround suppression, but little direct experimental evidence that intracortical inhibition plays a major role. Two intracellular recording studies of V1, one using naturalistic stimuli (Haider et al., 2010, the other sinusoidal gratings (Ozeki et al., 2009, sought to identify the causes of reduced activity in V1 with increasing stimulus size, a hallmark of surround suppression. The former attributed this effect to increased inhibition, the latter to largely balanced withdrawal of excitation and inhibition. In rodent primary somatosensory barrel cortex, multi-whisker responses are generally weaker than single whisker responses, suggesting multi-whisker stimulation engages similar surround suppressive mechanisms. The origins of suppression in S1 remain elusive: studies have implicated brainstem lateral/internuclear interactions and both thalamic and cortical inhibition. Although the anatomical organization and instantiation of surround suppression in the visual and somatosensory systems differ, we consider the idea that one common function of surround suppression, in both modalities, is to remove the statistical redundancies associated with natural stimuli by increasing the sparseness or selectivity of sensory

  16. Water

    Science.gov (United States)

    ... Lead Poisoning Prevention Training Center (HHLPPTC) Training Tracks Water Language: English Español (Spanish) Recommend on Facebook Tweet Share Compartir For information about lead in water in Flint, MI, please visit http://www.phe. ...

  17. Observational astrochemistry: The quest for interstellar molecules

    Directory of Open Access Journals (Sweden)

    Guélin M.

    2012-01-01

    Full Text Available Over 160 molecular species, not counting isotopologues, have been identified in circumstellar envelopes and interstellar clouds. These species have revealed a wealth of familiar, as much as exotic molecules and in complex organic (and silicon compounds, that was fully unexpected in view of the harshness of surrounding conditions: vanishingly low densities, extreme temperatures and intense embedding UV radiation. They illustrate the diversity of astrochemistry and show robust prebiotic molecules may be. In this lecture, we review the quest for interstellar molecules and show how tributary it is from theoretical ideas and technology developments. A. A. Penzias, who discovered interstellar CO and the 2.7 K Cosmic Background radiation, used to joke that astronomical research is easy: the great questions have largely been formulated; one only has to wait until technological progress makes it possible to answer.

  18. Molecular Dynamics Study of the Motion of Atomic Components of the DNA Molecule and its Environment.

    Science.gov (United States)

    Perez, Patricio

    It is of great interest for us to come to a better understanding of some biological processes through a study of the behavior of the atomic entities involved in them. One of the most important biological molecules in DNA. In the outer part of its helical structure, phosphate groups are known to be present. The natural environment of this molecule is liquid water. Some cations like Na('+) and Mg('2+) are often found in its surroundings. In this work we show results of applying a polarizable water model (the PE model) to the molecular dynamics simulation of hydrated sodium ion microclusters. We found that the PE model with just two adjustable parameters reproduces the experimental enthalpies of formation of the ion-water microclusters better than a number of other methods. We also found that for the case of six water molecules at O K, they do not form a regular octahedron around the sodium ion as predicted by other models. The predicted change in structure appears to be in agreement with experimental observations. We introduced later a phosphate group and performed a molecular dynamics simulation of its interaction with water and a sodium cation. We use polarizable models for both water and the phosphate group. According to our calculation, a potential fitted to quantum mechanical results produces a strong binding between the sodium and the phosphate group. This binding is such that hydration of the sodium is not clearly observed. Regardless of this we can conclude that the effect of assuming the phosphate group polarizable is not significant.

  19. Impact of deformation energy on the hydrogen bonding interactions in gas phase 3-X catechol ⋯ H2O complexes (X = H, F, Cl, Br): The effect of approach of a water molecule

    Science.gov (United States)

    Deb, Debojit Kumar; Sarkar, Biplab

    2016-06-01

    The conformations and nature of hydrogen bonding interactions for 3-X catechol ⋯ H2O (X = H, F, Cl, Br) has been investigated by ab initio MP2, CCSD(T), and density functional B3LYP, wB97XD and M06-2X methods. The changes in interaction energies due to deformation of the structures has been studied in detail. The intra- and intermolecular hydrogen bonding interactions due to the different direction of approach of water molecule have been discussed. A detailed natural bond orbital (NBO) analysis and the symmetry-adapted perturbation theory (SAPT) based energy decomposition analysis has been carried out to elucidate interaction strength and properties in these hydrogen bonded systems. The charge transfer percentage (CTP) has been derived which will be universally useful for correlating binding energy, deformation energy and the geometrical parameters such as angles, bond lengths, etc. for other systems as well.

  20. catena-Poly[[[(oxamide dioxime-κ2N,N')copper(II)]-μ-L-tartrato-κ4O1,O2:O3,O4] tetrahydrate]: a chiral nanochannel framework hosting solvent water molecules.

    Science.gov (United States)

    Bélombé, Michel M; Nenwa, Justin; Kouamo, Jean S T Wankap; Ponou, Siméon; Fischer, Andreas

    2012-05-01

    The crystal structure of the title compound, {[Cu(C(4)H(4)O(6))(C(2)H(6)N(4)O(2))]·4H(2)O}(n), contains the central Cu(II) cation in a distorted octahedral coordination, symmetrically chelated by the two imine N atoms of a neutral oxamide dioxime (H(2)oxado) ligand [Cu-N = 1.9829 (16) Å] and unsymmetrically bis-chelated by two halves of the L-(+)-tartrate(2-) (tart) ligands, each half being linked to the Cu(II) cation via the deprotonated carboxylate group and protonated hydroxy group [Cu-O = 1.9356 (14) and 2.4674 (13) Å, respectively]. The extended asymmetric unit is defined by twofold axes, one passing through the Cu(II) cation and the centre of the oxamide dioxime (H(2)oxado) ligand and the another two (symmetry related) bisecting the central C-C bonds of the tartrate ions. The structure is chiral, consisting of enantiomeric linear-chain polymers oriented along [001], with virtual monomeric {Cu(tart(0.5))(2)(H(2)oxado)} repeat units and with the chains interleaved face-to-face into `twin pillars'. Nanochannels exist, running parallel to the c axis and bisecting a and b, which host `double strings' of solvent water molecules. Extensive hydrogen bonding (O-H···O and N-H···O) between the chains and solvent water molecules, together with extended π-σ interactions, consolidate the bulk crystal structure.

  1. Fourier transform infrared difference spectroscopy for studying the molecular mechanism of photosynthetic water oxidation

    Directory of Open Access Journals (Sweden)

    Hsiu-An eChu

    2013-05-01

    Full Text Available The photosystem II reaction center mediates the light-induced transfer of electrons from water to plastoquinone, with concomitant production of O2. Water oxidation chemistry occurs in the oxygen-evolving complex (OEC, which consists of an inorganic Mn4CaO5 cluster and its surrounding protein matrix. Light-induced Fourier transform infrared (FTIR difference spectroscopy has been successfully used to study the molecular mechanism of photosynthetic water oxidation. This powerful technique has enabled the characterization of the dynamic structural changes in active water molecules, the Mn4CaO5 cluster, and its surrounding protein matrix during the catalytic cycle. This mini-review presents an overview of recent important progress in FTIR studies of the OEC and implications for revealing the molecular mechanism of photosynthetic water oxidation.

  2. Production of intense beams of mass-selected water cluster ions and theoretical study of atom-water interactions

    CERN Document Server

    Wang, Z P; Reinhard, P -G; Suraud, E; Bruny, G; Montano, C; Feil, S; Eden, S; Abdoul-Carime, H; Farizon, B; Farizon, M; Ouaskit, S; Maerk, T D

    2009-01-01

    The influences of water molecules surrounding biological molecules during irradiation with heavy particles (atoms,ions) are currently a major subject in radiation science on a molecular level. In order to elucidate the underlying complex reaction mechanisms we have initiated a joint experimental and theoretical investigation with the aim to make direct comparisons between experimental and theoretical results. As a first step, studies of collisions of a water molecule with a neutral projectile (C atom) at high velocities (> 0.1 a.u.), and with a charged projectile (proton) at low velocities (< 0.1 a.u.) have been studied within the microscopic framework. In particular, time-dependent density functional theory (TDDFT) was applied to the valence electrons and coupled non-adiabatically to Molecular dynamics (MD) for ionic cores. Complementary experimental developments have been carried out to study projectile interactions with accelerated (< 10 keV) and mass-selected cluster ions. The first size distributio...

  3. Surrounding Moving Obstacle Detection for Autonomous Driving Using Stereo Vision

    Directory of Open Access Journals (Sweden)

    Hao Sun

    2013-06-01

    Full Text Available Detection and tracking surrounding moving obstacles such as vehicles and pedestrians are crucial for the safety of mobile robotics and autonomous vehicles. This is especially the case in urban driving scenarios. This paper presents a novel framework for surrounding moving obstacles detection using binocular stereo vision. The contributions of our work are threefold. Firstly, a multiview feature matching scheme is presented for simultaneous stereo correspondence and motion correspondence searching. Secondly, the multiview geometry constraint derived from the relative camera positions in pairs of consecutive stereo views is exploited for surrounding moving obstacles detection. Thirdly, an adaptive particle filter is proposed for tracking of multiple moving obstacles in surrounding areas. Experimental results from real‐world driving sequences demonstrate the effectiveness and robustness of the proposed framework.

  4. Surrounding Moving Obstacle Detection for Autonomous Driving Using Stereo Vision

    Directory of Open Access Journals (Sweden)

    Hao Sun

    2013-06-01

    Full Text Available Detection and tracking surrounding moving obstacles such as vehicles and pedestrians are crucial for the safety of mobile robotics and autonomous vehicles. This is especially the case in urban driving scenarios. This paper presents a novel framework for surrounding moving obstacles detection using binocular stereo vision. The contributions of our work are threefold. Firstly, a multiview feature matching scheme is presented for simultaneous stereo correspondence and motion correspondence searching. Secondly, the multiview geometry constraint derived from the relative camera positions in pairs of consecutive stereo views is exploited for surrounding moving obstacles detection. Thirdly, an adaptive particle filter is proposed for tracking of multiple moving obstacles in surrounding areas. Experimental results from real-world driving sequences demonstrate the effectiveness and robustness of the proposed framework.

  5. Traditional Indian custOInS surrounding birth

    African Journals Online (AJOL)

    traditional custOIns surrounding birth in Indian culture. ... conception, pregnancy, birth and the early months ofparenthood. .... house attended by a traditional birth attendant of a ..... Spiritual components play a dominant role in traditional.

  6. Glow phenomenon surrounding the vertical stabilizer and OMS pods

    Science.gov (United States)

    1994-01-01

    This 35mm frame, photographed as the Space Shuttle Columbia was orbiting Earth during a 'night' pass, documents the glow phenomenon surrounding the vertical stabilizer and the Orbital Maneuvering System (OMS) pods of the spacecraft.

  7. Surrounding Moving Obstacle Detection for Autonomous Driving Using Stereo Vision

    OpenAIRE

    Hao Sun; Huanxin Zou; Shilin Zhou; Cheng Wang; Naser El-Sheimy

    2013-01-01

    Detection and tracking surrounding moving obstacles such as vehicles and pedestrians are crucial for the safety of mobile robotics and autonomous vehicles. This is especially the case in urban driving scenarios. This paper presents a novel framework for surrounding moving obstacles detection using binocular stereo vision. The contributions of our work are threefold. Firstly, a multiview feature matching scheme is presented for simultaneous stereo correspondence and motion correspondence searc...

  8. "Tilt" in color space: Hue changes induced by chromatic surrounds.

    Science.gov (United States)

    Klauke, Susanne; Wachtler, Thomas

    2015-01-01

    The perceived color of a chromatic stimulus is influenced by the chromaticity of its surround. To investigate these influences along the dimension of hue, we measured hue changes induced in stimuli of different hues by isoluminant chromatic surrounds. Generally, induced hue changes were directed in color space away from the hue of the inducing surround and depended on the magnitude on the hue difference between stimulus and surround. With increasing difference in hue between stimulus and surround, induced hue changes increased up to a maximum and then decreased for larger differences. This qualitative pattern was similar for different inducers, but quantitatively, induction was weaker along some directions in cone-opponent color space than along other directions. The strongest induction effects were found along an oblique, blue-yellow axis that corresponds to the daylight axis. The overall pattern of the induction effect shows similarities to the well-known tilt effect, where shifts in perceived angle of oriented stimuli are induced by oriented surrounds. This suggests analogous neural representations and similar mechanisms of contextual processing for different visual features such as orientation and color.

  9. Control of Formation of Lithological Reservoirs by Surrounding Mudstone

    Institute of Scientific and Technical Information of China (English)

    2006-01-01

    Taking the Jiyang depression as an example, this paper discusses the control of the formation of lithological reservoir by surrounding rocks by integrated application of geological analysis, physical simulation, and the analysis of oil & gas accumulation mechanism. Geological statistical shows that the major burial depth and interval of lithological reservoirs in the Jiyang depression are related to the hydrocarbon generation in and expulsion from the Lower Tertiary source rocks and the time of the formation of most lithological reservoirs coincides with the peak of hydrocarbon generation and expulsion. The lithological traps located in the center of effective source rocks are propitious to high oil saturation than those located on the margin of effective source rocks. The hydrocarbon charge degree of the lithological reservoir has a positive correlation with the intensity of hydrocarbon expulsion from surrounding source rocks.Geological analyses and NMR experiments also show that the oil saturation of surrounding source rocks control the hydrocarbon potential of lithological traps, and a critical value for oil saturation of surrounding mudstone is required, that is, when the oil saturation of surrounding mudstone is lower than this critical value, no oil and gas accumulate in the lithological trap. The control of surrounding mudstone on the oil-bearing properties of lithological reservoirs is also analyzed by the mechanisms of hydrocarbon generation and expulsion as well as accumulation.

  10. Hyper-crosslinked β-cyclodextrin porous polymer: an adsorption-facilitated molecular catalyst support for transformation of water-soluble aromatic molecules.

    Science.gov (United States)

    Li, Haiying; Meng, Bo; Chai, Song-Hai; Liu, Honglai; Dai, Sheng

    2016-02-01

    A hyper-crosslinked β-cyclodextrin porous polymer (BnCD-HCPP) was designed and synthesized facilely by β-cyclodextrin benzylation and subsequent crosslinking via a Friedel-Crafts alkylation route. The BnCD-HCPP shows an extremely high BET surface area, large pore volume, and high thermal stability, making it a highly efficient adsorbent for removal of aromatic pollutants from water. The adsorption efficiency in terms of distribution coefficient, defined as the ratio of adsorption capacity to equilibrium adsorbate concentration, ranged from 10(3) to 10(6) mL g(-1) within a concentration of 0-100 ppm, one order of magnitude higher than that of other β-cyclodextrin-based adsorbents reported previously. The molar percentage of adsorbate to β-cyclodextrin exceeded 300%, suggesting that the adsorption occurred not only in the cyclodextrin cavities via a 1 : 1 complexation, but also in the nanopores of the BnCD-HCPP created during the hyper-crosslinking. The BnCD-HCPP can be further functionalized by incorporation of gold nanoparticles for catalytic transformation of adsorbed phenolic compounds such as 4-nitrophenol to 4-aminophenol.

  11. Replacement of water molecules in a phosphate binding site by furanoside-appended lin-benzoguanine ligands of tRNA-guanine transglycosylase (TGT).

    Science.gov (United States)

    Barandun, Luzi J; Ehrmann, Frederik R; Zimmerli, Daniel; Immekus, Florian; Giroud, Maude; Grünenfelder, Claudio; Schweizer, W Bernd; Bernet, Bruno; Betz, Michael; Heine, Andreas; Klebe, Gerhard; Diederich, François

    2015-01-02

    The enzyme tRNA-guanine transglycosylase has been identified as a drug target for the foodborne illness shigellosis. A key challenge in structure-based design for this enzyme is the filling of the polar ribose-34 pocket. Herein, we describe a novel series of ligands consisting of furanoside-appended lin-benzoguanines. They were designed to replace a conserved water cluster and differ by the functional groups at C(2) and C(3) of the furanosyl moiety being either OH or OMe. The unfavorable desolvation of Asp102 and Asp280, which are located close to the ribose-34 pocket, had a significant impact on binding affinity. While the enzyme has tRNA as its natural substrate, X-ray co-crystal structures revealed that the furanosyl moieties of the ligands are not accommodated in the tRNA ribose-34 site, but at the location of the adjacent phosphate group. A remarkable similarity of the position of the oxygen atoms in these two structures suggests furanosides as a potential phosphate isoster. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  12. Formation of Ultracold Molecules

    Energy Technology Data Exchange (ETDEWEB)

    Cote, Robin [Univ. of Connecticut, Storrs, CT (United States)

    2016-01-28

    Advances in our ability to slow down and cool atoms and molecules to ultracold temperatures have paved the way to a revolution in basic research on molecules. Ultracold molecules are sensitive of very weak interactions, even when separated by large distances, which allow studies of the effect of those interactions on the behavior of molecules. In this program, we have explored ways to form ultracold molecules starting from pairs of atoms that have already reached the ultracold regime. We devised methods that enhance the efficiency of ultracold molecule production, for example by tuning external magnetic fields and using appropriate laser excitations. We also investigates the properties of those ultracold molecules, especially their de-excitation into stable molecules. We studied the possibility of creating new classes of ultra-long range molecules, named macrodimers, thousand times more extended than regular molecules. Again, such objects are possible because ultra low temperatures prevent their breakup by collision. Finally, we carried out calculations on how chemical reactions are affected and modified at ultracold temperatures. Normally, reactions become less effective as the temperature decreases, but at ultracold temperatures, they can become very effective. We studied this counter-intuitive behavior for benchmark chemical reactions involving molecular hydrogen.

  13. Theoretical Investigation of the Optical Spectra of Organic Compounds in Natural Surrounding

    Science.gov (United States)

    Pomogaev, V. A.; Artyukhov, V. Ya.

    2016-08-01

    The hybrid multiscale approximation based on molecular dynamics, quantum mechanics, and statistical theory is used to generate profiles of electronic vibrational absorption and fluorescence bands of some organic compounds and biological objects whose photophysical properties specifically depend on external conditions. A temperature dependence of the spectrum width and intensity of transition to the long-wavelength band of benzene surrounded by cyclohexane molecules is demonstrated. Statistical broadband absorption spectra for estradiol in ethanol, hexane, and dimethyl sulfoxide have been obtained and analyzed at room temperature together with a wide spectrum of transitions to numerous excited states of Trp-cage miniprotein. The absorption and emission spectra of 9-cyan anthracene have been generated under various thermodynamic conditions. This allows changes in the spectral profile with increasing temperatures and pressure to be detected. A dependence of the tryptophan spectra on the protein microsurrounding is investigated. The possibility of charge transfer from tryptophan residue to the eupatorin molecule trapped by human serum albumin is analyzed. Spectral properties and charge transfer from the excited donor to acceptor states are calculated using the polarizable embedding approach for modeling of surrounding protein structure.

  14. Sugar Blowing-induced Porous Cobalt Phosphide/nitrogen-doped Carbon Nanostructures With Enhanced Electrochemical Oxidation Performance Towards Water And Other Small Molecules

    Energy Technology Data Exchange (ETDEWEB)

    Zhu, Chengzhou; Fu, Shaofang; Xu, Bo; Song, Junhua; Shi, Qiurong; Engelhard, Mark H.; Li, Xiaolin; Beckman, Scott P.; Sun, Junming; Du, Dan; Lin, Yuehe

    2017-09-06

    Finely controlled synthesis of high active and robust nonprecious metal catalysts with excellent catalytic efficiency in oxygen evolution reaction (OER) is extremely vital for making the water splitting process more energy-efficient and economical. Among these noble metal-free catalysts, transition-metal-based nanomaterials are considered as one of the most promising OER catalysts due to their relatively low-cost intrinsic activities, high abundance and diversity in terms of structure and morphology. In this work, we reported a facile sugar-blowing technique and low-temperature phosphorization to generate 3D self-supported metal involved carbon nanostructures, which termed as Co2P@Co/nitrogen-doped carbon (Co2P@Co/N-C). By capitalizing on the 3D porous nanostructures with high surface area, generously dispersed active sites, the intimate interaction between active sites and 3D N-doped carbon, the resultant Co2P@Co/N-C exhibited satisfying OER performance superior to CoO@Co/N-C, delivering 10 mA cm-2 at overpotential of 0.32 V. It is noting that in contrast to the substantial current density loss of RuO2, Co2P@Co/N-C showed much enhanced catalytic activity during the stability test and the 1.8-fold increase in current density was observed after stability test. Furthermore, the obtained Co2P@Co/N-C can also be served as an excellent nonprecious metal catalyst for methanol and glucose electrooxidation in alkaline media, further extending their potential applications.

  15. Forest Fragments Surrounded by Sugar Cane Are More Inhospitable to Terrestrial Amphibian Abundance Than Fragments Surrounded by Pasture

    Directory of Open Access Journals (Sweden)

    Paula Eveline Ribeiro D’Anunciação

    2013-01-01

    Full Text Available In recent years, there has been increasing interest in matrix-type influence on forest fragments. Terrestrial amphibians are good bioindicators for this kind of research because of low vagility and high philopatry. This study compared richness, abundance, and species composition of terrestrial amphibians through pitfall traps in two sets of semideciduous seasonal forest fragments in southeastern Brazil, according to the predominant surrounding matrix (sugar cane and pasture. There were no differences in richness, but fragments surrounded by sugar cane had the lowest abundance of amphibians, whereas fragments surrounded by pastures had greater abundance. The most abundant species, Rhinella ornata, showed no biometric differences between fragment groups but like many other amphibians sampled showed very low numbers of individuals in fragments dominated by sugar cane fields. Our data indicate that the sugar cane matrix negatively influences the community of amphibians present in fragments surrounded by this type of land use.

  16. Dietary aluminium Intake Level for Rent Animals in a Primary and Secondary Aluminium Industry Surrounding Area

    Directory of Open Access Journals (Sweden)

    Mărioara Drugă

    2010-05-01

    Full Text Available The study was carried out in an aluminium industry surrounding area on purpose to evaluate dietary aluminium intake level for rent animals originated from fodder and water consumed by them. There were taken feed and water samples in different periods and from increasing distances from industrial platform, determined the aluminium level by atomic spectroscopy and calculated the rations for cattle and poultry. Conclusions: aluminium dietary intake level by ration depends by forage period for studied species, rations structure and distance from industrial platform and didn’t reach toxic level in any case.

  17. Filming the Birth of Molecules and Accompanying Solvent Rearrangement

    DEFF Research Database (Denmark)

    Lee, Jae Hyuk; Wulff, Michael; Bratos, Savo;

    2013-01-01

    Molecules are often born with high energy and large-amplitude vibrations. In solution, a newly formed molecule cools down by transferring energy to the surrounding solvent molecules. The progression of the molecular and solute−solvent cage structure during this fundamental process has been elusive......, and spectroscopic data generally do not provide such structural information. Here, we use picosecond X-ray liquidography (solution scattering) to visualize timedependent structural changes associated with the vibrational relaxation of I2 molecules in two different solvents, CCl4 and cyclohexane. The birth...... and vibrational relaxation of I2 molecules and the associated rearrangement of solvent molecules are mapped out in the form of a temporally varying interatomic distance distribution. The I−I distance increases up to ∼4 Å and returns to the equilibrium distance (2.67 Å) in the ground state, and the first solvation...

  18. Control over Surrounding Rocks Deformation of Soft Floor and Whole-Coal Gateways with Trapezoidal Supports

    Institute of Scientific and Technical Information of China (English)

    ZHAI Xin-xian; LI De-Quan; SHAO Qiang; SUN Yu-feng

    2005-01-01

    In Gengcun Colliery, Yima Coal Group Co. Ltd.the characteristics of the gateways of thick coal seam and the coal seam is with fully mechanized sublevel caving mining are that the thickness of roof coal seam of gateways is larger, their surrounding rocks are the whole-coal mass and the coal seam is prone to Spontaneous Combustion. With the natural equilibrium arch theory, the reasonable adjacent distance of No.11 mine-type metal supports was calculated in trapezoidal gateways based on these characteristics. Then, in-situ supporting experiments were carried out. The results indicate that under the action of virgin rock stress, the width of broken rocks zone of surrounding rocks is 1.7-2.0 m in return heading and 1.1-1.3 m in going headway. And their surrounding rocks belong to the Ⅳ-type soften rock and the Ⅲ-type common surrounding rock respectively. Therefore, under the movable abutment pressure, the gateways deformation is serious. It is suggested that the designed gateways have to use pre-broadened cross section to suit their deformation. At the same time, the accumulated water on gateway floor must be drained in time. These measures were taken in the 1302 and 1304 coal faces in Gengcun Colliery, and the satisfactory results have been obtained.

  19. [Endothelial cell adhesion molecules].

    Science.gov (United States)

    Ivanov, A N; Norkin, I A; Puchin'ian, D M; Shirokov, V Iu; Zhdanova, O Iu

    2014-01-01

    The review presents current data concerning the functional role of endothelial cell adhesion molecules belonging to different structural families: integrins, selectins, cadherins, and the immunoglobulin super-family. In this manuscript the regulatory mechanisms and factors of adhesion molecules expression and distribution on the surface of endothelial cells are discussed. The data presented reveal the importance of adhesion molecules in the regulation of structural and functional state of endothelial cells in normal conditions and in pathology. Particular attention is paid to the importance of these molecules in the processes of physiological and pathological angiogenesis, regulation of permeability of the endothelial barrier and cell transmigration.

  20. Trapping molecules on chips

    CERN Document Server

    Santambrogio, Gabriele

    2015-01-01

    In the last years, it was demonstrated that neutral molecules can be loaded on a microchip directly from a supersonic beam. The molecules are confined in microscopic traps that can be moved smoothly over the surface of the chip. Once the molecules are trapped, they can be decelerated to a standstill, for instance, or pumped into selected quantum states by laser light or microwaves. Molecules are detected on the chip by time-resolved spatial imaging, which allows for the study of the distribution in the phase space of the molecular ensemble.

  1. Water

    CSIR Research Space (South Africa)

    Van Wyk, Llewellyn V

    2010-08-01

    Full Text Available Water scarcity is without a doubt on of the greatest threats to the human species and has all the potential to destabilise world peace. Falling water tables are a new phenomenon. Up until the development of steam and electric motors, deep groudwater...

  2. Migraine increases centre-surround suppression for drifting visual stimuli.

    Directory of Open Access Journals (Sweden)

    Josephine Battista

    Full Text Available BACKGROUND: The pathophysiology of migraine is incompletely understood, but evidence points to hyper-responsivity of cortical neurons being a key feature. The basis of hyper-responsiveness is not clear, with an excitability imbalance potentially arising from either reduced inhibition or increased excitation. In this study, we measure centre-surround contrast suppression in people with migraine as a perceptual analogue of the interplay between inhibition and excitation in cortical areas responsible for vision. We predicted that reduced inhibitory function in migraine would reduce perceptual surround suppression. Recent models of neuronal surround suppression incorporate excitatory feedback that drives surround inhibition. Consequently, an increase in excitation predicts an increase in perceptual surround suppression. METHODS AND FINDINGS: Twenty-six people with migraine and twenty approximately age- and gender-matched non-headache controls participated. The perceived contrast of a central sinusoidal grating patch (4 c/deg stationary grating, or 2 c/deg drifting at 2 deg/sec, 40% contrast was measured in the presence and absence of a 95% contrast annular grating (same orientation, spatial frequency, and drift rate. For the static grating, similar surround suppression strength was present in control and migraine groups with the presence of the surround resulting in the central patch appearing to be 72% and 65% of its true contrast for control and migraine groups respectively (t(44 = 0.81, p = 0.42. For the drifting stimulus, the migraine group showed significantly increased surround suppression (t(44 = 2.86, p<0.01, with perceived contrast being on average 53% of actual contrast for the migraine group and 68% for non-headache controls. CONCLUSIONS: In between migraines, when asymptomatic, visual surround suppression for drifting stimuli is greater in individuals with migraine than in controls. The data provides evidence for a

  3. Physics of Polymers under Nanoscopic Confinement: a Single Molecule Study

    NARCIS (Netherlands)

    Keshavarz, M.

    2016-01-01

    Physicist Masoumeh Keshavarz studied the thermal motion of a fluorescently labelled, individual “reporter” polymer molecule, surrounded and entangled by a gel of similar but unlabelled polymers. Owing to their extreme length and stiffness, it is possible to follow the shape and the motion of the rep

  4. Algebraic theory of molecules

    CERN Document Server

    Iachello, F

    1995-01-01

    1. The Wave Mechanics of Diatomic Molecules. 2. Summary of Elements of Algebraic Theory. 3. Mechanics of Molecules. 4. Three-Body Algebraic Theory. 5. Four-Body Algebraic Theory. 6. Classical Limit and Coordinate Representation. 8. Prologue to the Future. Appendices. Properties of Lie Algebras; Coupling of Algebras; Hamiltonian Parameters

  5. ISOLATED MOLECULES IN METALS

    NARCIS (Netherlands)

    1992-01-01

    In this paper, some results obtained on the formation of isolated molecules of composition SnOx in silver and SnFx in copper-are reviewed. Hyperfine interaction and ion beam interaction techniques were used for the identification of these molecules.

  6. ISOLATED MOLECULES IN METALS

    NARCIS (Netherlands)

    1992-01-01

    In this paper, some results obtained on the formation of isolated molecules of composition SnOx in silver and SnFx in copper-are reviewed. Hyperfine interaction and ion beam interaction techniques were used for the identification of these molecules.

  7. Simulation of coupled THM process in surrounding rock mass of nuclear waste repository in argillaceous formation

    Institute of Scientific and Technical Information of China (English)

    蒋中明; 陈永贵

    2015-01-01

    To investigate and analyze the thermo-hydro-mechanical (THM) coupling phenomena of a surrounding rock mass in an argillaceous formation, a nuclear waste disposal concept in drifts was represented physically in an in-situ test way. A transversely isotropic model was employed to reproduce the whole test process numerically. Parameters of the rock mass were determined by laboratory and in-situ experiments. Based on the numerical simulation results and in-situ test data, the variation processes of pore water pressure, temperature and deformation of surrounding rock were analyzed. Both the measured data and numerical results reveal that the thermal perturbation is the principal driving force which leads to the variation of pore water pressure and deformations in the surrounding rock. The temperature, pore pressure and deformation of rock mass change rapidly at each initial heating stage with a constant heating power. The temperature field near the heater borehole is relatively steady in the subsequent stages of the heating phase. However, the pore pressure and deformation fields decrease gradually with temperature remaining unchanged condition. It also shows that a transversely isotropic model can reproduce the THM coupling effects generating in the near-field of a nuclear waste repository in an argillaceous formation.

  8. Determination of the chemical composition of human renal stones with MDCT: influence of the surrounding media

    Science.gov (United States)

    Grosjean, Romain; Sauer, Benoît; Guerra, Rui; Kermarrec, Isabelle; Ponvianne, Yannick; Winninger, Daniel; Daudon, Michel; Blum, Alain; Felblinger, Jacques; Hubert, Jacques

    2007-03-01

    The selection of the optimal treatment method for urinary stones diseases depends on the chemical composition of the stone and its corresponding fragility. MDCT has become the most used modality to determine rapidly and accurately the presence of stones when evaluating urinary lithiasis treatment. That is why several studies have tempted to determine the chemical composition of the stones based on the stone X-ray attenuation in-vitro and invivo. However, in-vitro studies did not reproduce the normal abdominal wall and fat, making uncertain the standardization of the obtained values. The aim of this study is to obtain X-ray attenuation values (in Hounsfield Units) of the six more frequent types of human renal stones (n=217) and to analyze the influence of the surrounding media on these values. The stones were first placed in a jelly, which X-ray attenuation is similar to that of the human kidney (30 HU at 120 kV). They were then stuck on a grid, scanned in a water tank and finally scanned in the air. Significant differences in CT-attenuation values were obtained with the three different surrounding media (jelly, water, air). Furthermore there was an influence of the surrounding media and consequently discrepancies in determination of the chemical composition of the renal stones. Consequently, CT-attenuation values found in in-vitro studies cannot really be considered as a reference for the determination of the chemical composition except if the used phantom is an anthropomorphic one.

  9. Synthesis and characterization of lower generation broom molecules

    Institute of Scientific and Technical Information of China (English)

    Jun Wang; Cui Qin Li; Shu Yan Zhang; Fang Sun; Teng Jie Ge

    2008-01-01

    Dendritic molecules with dodecyl groups as the hyperbranchs were synthesized in methanol by Michael addition withdodecylamine and methyl acrylate as raw materials. This new-type dendritic molecules were called vividly "broom molecules" inthis report. The surface tension of the aqueous solution of broom molecule terminated amino group was measured by using the drop-volume method. The demulsification performance of the broom molecules for the oil/water (O/W) simulated crude oil emulsion wasexamined. The experimental results revealed that, as a new-type of surfactants, the broom molecules terminated amino groupsshowed demulsification for the O/W simulated crude oil emulsion.

  10. Molecules in galaxies

    CERN Document Server

    Omont, Alain

    2007-01-01

    The main achievements, current developments and prospects of molecular studies in external galaxies are reviewed. They are put in the context of the results of several decades of studies of molecules in local interstellar medium, their chemistry and their importance for star formation. CO observations have revealed the gross structure of molecular gas in galaxies. Together with other molecules, they are among the best tracers of star formation at galactic scales. Our knowledge about molecular abundances in various local galactic environments is progressing. They trace physical conditions and metallicity, and they are closely related to dust processes and large aromatic molecules. Major recent developments include mega-masers, and molecules in Active Galactic Nuclei; millimetre emission of molecules at very high redshift; and infrared H2 emission as tracer of warm molecular gas, shocks and photodissociation regions. The advent of sensitive giant interferometers from the centimetre to sub-millimetre range, espe...

  11. Water

    Directory of Open Access Journals (Sweden)

    E. Sanmuga Priya

    2017-05-01

    Full Text Available Phytoremediation through aquatic macrophytes treatment system (AMATS for the removal of pollutants and contaminants from various natural sources is a well established environmental protection technique. Water hyacinth (Eichhornia crassipes, a worst invasive aquatic weed has been utilised for various research activities over the last few decades. The biosorption capacity of the water hyacinth in minimising various contaminants present in the industrial wastewater is well studied. The present review quotes the literatures related to the biosorption capacity of the water hyacinth in reducing the concentration of dyestuffs, heavy metals and minimising certain other physiochemical parameters like TSS (total suspended solids, TDS (total dissolved solids, COD (chemical oxygen demand and BOD (biological oxygen demand in textile wastewater. Sorption kinetics through various models, factors influencing the biosorption capacity, and role of physical and chemical modifications in the water hyacinth are also discussed.

  12. 6.1 channel general planar surround sound system

    Institute of Scientific and Technical Information of China (English)

    XIE Bosun

    2001-01-01

    A new 6.1 channel surround sound system and its two signal mixing methods are proposed. Theoretical and experimental results show that the system is able to recreate 360°sound image in horizontal plane. Especially, compared with current 5.1 channel system, lateral and rear image of the new system is improved obviously. Therefore it is suitable to be used as a general surround sound system. It is also proved that, the new system is fully compatible with 5.1 channel system, and current methods are available to record 6.1 channel signals.

  13. Linking disadvantaged housing areas to the surrounding city

    DEFF Research Database (Denmark)

    Stender, Marie

    Several disadvantaged social housing areas in Denmark are currently undergo-ing thorough physical refurbishments, aiming to integrate them better with the surrounding city. The ambition is to attract new users and residents by opening up the borders of the area and establish attractive, new...... that especially eve-ryday-route strategies adding new public functions within the area can pave the way for integration with the surroundings. The applicability of such strategies is however highly dependent on the context, location and existing image of the ar-ea. Social distance may sustain though physical...

  14. Failure mechanism and stability control technology of rock surrounding a roadway in complex stress conditions

    Institute of Scientific and Technical Information of China (English)

    Yu Yang; Bai Jianbiao; Chen Ke; Wang Xiangyu; Xiao Tongqiang; Chen Yong

    2011-01-01

    To solve the problem of supporting three downhill coal structures in the Yongan Coal Mine of Shanxi Jincheng,we studied the regular development of stress and plastic zones and characteristics of deformation of rock surrounding roadway groups after a period of roadway driving,mining one side as well as mining both sides,we used FLAC3D for our numerical and theoretical analyses.Field test were carried out,where we revealed the deformation mechanism of roadways and its coal pillars in complex stress conditions.We proposed a roadway stability control technology using backwall grouting with high-water rapid hardening material and combined support with bolt and cable anchoring after mining both sides.Our field practices showed that deformation of rock surrounding roadways can be controlled with this technology.

  15. Heat Dissipation from Suspended Carbon Nanotubes to their Surrounding Gas Environment

    Science.gov (United States)

    Hsu, I. Kai; Pettes, Michael T.; Aykol, Mehmet; Shi, Li; Cronin, Stephen

    2011-03-01

    The assistance of gas molecules to dissipate heat in 5- μ m-long, electrical heated suspended carbon nanotubes (CNTs) is observed by comparing the G band Raman phonon temperature profiles measured in different gas environments and in vacuum. The measurement results show that 50-60% of the heat generated in the CNT is carried away by its surrounding gas molecules. By analyzing the temperature profiles investigated in different gases, the thermal boundary conductance (TBC) between the gas molecules and the CNT can also be extracted. We find the TBC to be higher in carbon dioxide than in nitrogen, argon and helium. Moreover, we report another optical method to explore the heat spreading behavior on a longer suspended CNTs in air, in which one laser is used as a heat source while another laser is used as a local temperature probe. A fin-shape thermal transport model is applied to fit the exponentially decaying temperature profiles measured away from the heat source. These results yield a heat decay length and TBC for air to be around 6.5 μ m and 3 × 105 W/ m 2 K, respectively. I Kai Hsu et al. Journal of Applied Physics 2010, 108, (084307).

  16. Water in ionic liquids at electrified interfaces: the anatomy of electrosorption.

    Science.gov (United States)

    Feng, Guang; Jiang, Xikai; Qiao, Rui; Kornyshev, Alexei A

    2014-11-25

    Complete removal of water from room-temperature ionic liquids is nearly impossible. For the electrochemical applications of ionic liquids, how water is distributed in the electrical double layers when the bulk liquids are not perfectly dry can potentially determine whether key advantages of ionic liquids, such as a wide electrochemical window, can be harnessed in practical systems. In this paper, we study the adsorption of water on electrode surfaces in contact with humid, imidazolium-based ionic liquids using molecular dynamics simulations. The results revealed that water molecules tend to accumulate within sub-nanometer distance from charged electrodes. At low amount of water in the bulk, the distributions of ions and of electrostatic potential in the double layer are affected weakly by the presence of water, but the spatial distribution of water molecules is strongly dependent on both. The preferential positions of water molecules in double layers are determined by the balance of several factors: the tendency to follow the positions of the maximal absolute value of the electrical field, the association with their ionic surroundings, and the propensity to settle at positions where more free space is available. The balance between these factors changes with charging the electrode, but the adsorption of water generally increases with voltage. The ion specificity of water electrosorption is manifested in the stronger presence of water near positive electrodes (where anions are the counterions) than near negative electrodes (where cations are counterions). These predictions await experimental verification.

  17. Umbrella sampling of proton transfer in a creatine-water system

    Science.gov (United States)

    Ivchenko, Olga; Bachert, Peter; Imhof, Petra

    2014-04-01

    Proton transfer reactions are among the most common processes in chemistry and biology. Proton transfer between creatine and surrounding solvent water is underlying the chemical exchange saturation transfer used as a contrast in magnetic resonance imaging. The free energy barrier, determined by first-principles umbrella sampling simulations (EaDFT 3 kcal/mol) is in the same order of magnitude as the experimentally obtained activation energy. The underlying mechanism is a first proton transfer from the guanidinium group to the water pool, followed by a second transition where a proton is "transferred back" from the nearest water molecule to the deprotonated nitrogen atom of creatine.

  18. Dynamics of Activated Molecules

    Energy Technology Data Exchange (ETDEWEB)

    Mullin, Amy S. [Univ. of Maryland, College Park, MD (United States)

    2016-11-16

    Experimental studies have been performed to investigate the collisional energy transfer processes of gas-phase molecules that contain large amounts of internal energy. Such molecules are prototypes for molecules under high temperature conditions relevant in combustion and information about their energy transfer mechanisms is needed for a detailed understanding and modeling of the chemistry. We use high resolution transient IR absorption spectroscopy to measure the full, nascent product distributions for collisions of small bath molecules that relax highly vibrationally excited pyrazine molecules with E=38000 cm-1 of vibrational energy. To perform these studies, we developed new instrumentation based on modern IR light sources to expand our experimental capabilities to investigate new molecules as collision partners. This final report describes our research in four areas: the characterization of a new transient absorption spectrometer and the results of state-resolved collision studies of pyrazine(E) with HCl, methane and ammonia. Through this research we have gained fundamental new insights into the microscopic details of relatively large complex molecules at high energy as they undergo quenching collisions and redistribute their energy.

  19. Ecological mechanisms linking protected areas to surrounding lands.

    Science.gov (United States)

    Hansen, Andrew J; DeFries, Ruth

    2007-06-01

    Land use is expanding and intensifying in the unprotected lands surrounding many of the world's protected areas. The influence of this land use change on ecological processes is poorly understood. The goal of this paper is to draw on ecological theory to provide a synthetic framework for understanding how land use change around protected areas may alter ecological processes and biodiversity within protected areas and to provide a basis for identifying scientifically based management alternatives. We first present a conceptual model of protected areas embedded within larger ecosystems that often include surrounding human land use. Drawing on case studies in this Invited Feature, we then explore a comprehensive set of ecological mechanisms by which land use on surrounding lands may influence ecological processes and biodiversity within reserves. These mechanisms involve changes in ecosystem size, with implications for minimum dynamic area, species-area effect, and trophic structure; altered flows of materials and disturbances into and out of reserves; effects on crucial habitats for seasonal and migration movements and population source/sink dynamics; and exposure to humans through hunting, poaching, exotics species, and disease. These ecological mechanisms provide a basis for assessing the vulnerability of protected areas to land use. They also suggest criteria for designing regional management to sustain protected areas in the context of surrounding human land use. These design criteria include maximizing the area of functional habitats, identifying and maintaining ecological process zones, maintaining key migration and source habitats, and managing human proximity and edge effects.

  20. Metrizamide demonstration of the subarachnoid space surrounding the Gasserian ganglion

    Energy Technology Data Exchange (ETDEWEB)

    Christmann, D.; Babin, E.

    1980-05-01

    The chance opacification of the subarachnoid space surrounding the Gasserian ganglion, observed during metrizamide basal cisternography, is reported. This is compared to similar demonstrations of the optic subarachnoid space. Such infrequently observed images should be known because they may be related to the occurrence of trigeminal neuralgia.

  1. Orientation-tuned surround suppression in mouse visual cortex

    NARCIS (Netherlands)

    Self, Matthew W; Lorteije, Jeannette A M; Vangeneugden, Joris; van Beest, Enny H; Grigore, Mihaela E; Levelt, Christiaan N; Heimel, J.A.; Roelfsema, Pieter R

    2014-01-01

    The firing rates of neurons in primary visual cortex (V1) are suppressed by large stimuli, an effect known as surround suppression. In cats and monkeys, the strength of suppression is sensitive to orientation; responses to regions containing uniform orientations are more suppressed than those contai

  2. Challenges Surrounding the Education of Children with Chronic Diseases

    Science.gov (United States)

    Gordon, Maria, Ed.

    2016-01-01

    While governing bodies have mandated that all students have the right to an education, with disabled students treated to the same rights and opportunities as non-disabled students, policymakers do not always agree on what all-inclusive education should look like. "Challenges Surrounding the Education of Children with Chronic Diseases"…

  3. Heavy Exotic Molecules

    CERN Document Server

    Liu, Yizhuang

    2016-01-01

    We briefly review the formation of pion-mediated heavy-light exotic molecules with both charm and bottom, under the general strictures of chiral and heavy quark symmetries. The charm isosinglet exotic molecules with $J^{PC}=1^{++}$ binds, which we identify as the reported neutral $X(3872)$. The bottom isotriplet exotic with $J^{PC}=1^{+-}$ binds, and is identified as a mixed state of the reported charged exotics $Z^+_b(10610)$ and $Z^+_b(10650)$. The bound bottom isosinglet molecule with $J^{PC}=1^{++}$ is a possible neutral $X_b(10532)$ to be observed.

  4. Heavy exotic molecules

    Science.gov (United States)

    Liu, Yizhuang; Zahed, Ismail

    We briefly review the formation of pion-mediated heavy-light exotic molecules with both charm and bottom, under the general structures of chiral and heavy quark symmetries. The charm isosinglet exotic molecules with JPC = 1++ binds, which we identify as the reported neutral X(3872). The bottom isotriplet exotic with JPC = 1+1 binds, and is identified as a mixed state of the reported charged exotics Zb+(10610) and Zb-(10650). The bound bottom isosinglet molecule with JPC = 1++ is a possible neutral Xb(10532) to be observed.

  5. Electron correlation in molecules

    CERN Document Server

    Wilson, S

    2007-01-01

    Electron correlation effects are of vital significance to the calculation of potential energy curves and surfaces, the study of molecular excitation processes, and in the theory of electron-molecule scattering. This text describes methods for addressing one of theoretical chemistry's central problems, the study of electron correlation effects in molecules.Although the energy associated with electron correlation is a small fraction of the total energy of an atom or molecule, it is of the same order of magnitude as most energies of chemical interest. If the solution of quantum mechanical equatio

  6. Military installation sequestered more carbon than surrounding areas

    Science.gov (United States)

    Zhao, S.; Liu, S.; Li, Z.; Sohl, T.

    2008-12-01

    Land use activities greatly affect the temporal trends and spatial patterns of regional land-atmospheric exchange of carbon. Military installations generally have drastically different land management strategies from surrounding areas, and the carbon consequences have never been quantified and assessed. Here, we used the General Ensemble Biogeochemical Modeling System (GEMS) to simulate and compare ecosystem carbon dynamics between Fort Benning and surrounding areas from 1992 to 2050. GEMS was driven by unique combinations of spatial and temporal dynamics of major driving forces, such as climate, soil properties, nitrogen deposition, and land use and land cover changes (predicted by FOREcasting SCEnarios of land cover change (FORE-SCE)). Our results indicated that the military installation sequestered more carbon than surrounding areas (0.77 vs. 0.16 Mg C ha-1 y-1 averaged from 1992 to 2007). Differences in land use activities were the primary cause behind the difference in carbon sequestration rates. From 1992 to 2007, no urban/residential expansion occurred at the installation, and transitional barren (primarily caused by forest harvesting) slightly increased from 0 to 0.2%. In contrast, urban land increased from 5.6 to 7.6% and transitional barren increased from 0.1 to 0.7% in the surrounding areas. Live biomass accumulation accounted for most of the carbon sink in both Fort Benning and surrounding areas (0.75 vs. 0.15 Mg C ha-1 y-1), while soil organic carbon accumulation was small (0.02 vs. 0.01 Mg C ha- 1 y-1), suggesting biomass removal caused by urbanization and harvesting resulted in much less carbon sequestration in surrounding areas. Fort Benning is likely to sequester more carbon in the future, although the rate of carbon sequestered per year will gradually reduce. The future carbon source/sink strength in the surrounding areas varied greatly, from a small sink to a strong source, depending on the path of land use change (e.g., increase of clear

  7. Conversion of core oxos to water molecules by 4e-/4H+ reductive dehydration of the Mn4O2(6+) core in the manganese-oxo cubane complex Mn4O4(Ph2PO2)6: a partial model for photosynthetic water binding and activation.

    Science.gov (United States)

    Ruettinger, W F; Dismukes, G C

    2000-03-06

    Reaction of the Mn4O4(6+) "cubane" core complex, Mn4O4L6 (1) (L = diphenylphosphinate, Ph2PO2-), with a hydrogen atom donor, phenothiazine (pzH), forms the dehydrated cluster Mn4O2L6 (2), which has lost two mu-oxo bridges by reduction to water (H2O). The formation of 2 was established by electrospray mass spectrometry, whereas FTIR spectroscopy confirmed the release of water molecules into solution during the reduction of 1. UV-vis and EPR spectroscopies established the stoichiometry and chemical form of the pzH product by showing the production of 4 equiv of the neutral pz radical. By contrast, the irreversible decomposition of 1 to individual Mn(II) ions occurs if the reduction is performed using electrons provided by various proton-lacking reductants, such as cobaltocene or electrochemical reduction. Thus, cubane 1 undergoes coupled four-electron/four-proton reduction with the release of two water molecules, a reaction formally analogous to the reverse sequence of the steps that occur during photosynthetic water oxidation leading to O2 evolution. 1H NMR of solutions of 2 reveal that all six of the phosphinate ligands exhibit paramagnetic broadening, due to coordination to Mn ions, and are magnetically equivalent. A symmetrical core structure is thus indicated. We hypothesize that this structure is produced by the dynamic averaging of phosphinato ligand coordination or exchange of mu-oxos between vacant mu-oxo sites. The paramagnetic 1H NMR of water molecules in solution shows that they are able to freely exchange with water molecules that are bound to the Mn ion(s) in 2, and this exchange can be inhibited by the addition of coordinating anions, such as chloride. Thus, 2 possesses open or labile coordination sites for water and anions, in contrast to solutions of 1, which reveal no evidence for water coordination. Complex 2 exhibits greater paramagnetism than that of 1, as seen by 1H NMR, and it possesses a broad (440 G wide) EPR absorption, centered at g = 2

  8. Reduction of atherosclerosis in cholesterol-fed rabbits and decrease of expressions of intracellular adhesion molecule-1 and vascular endothelial growth factor in foam cells by a water-soluble fraction of Polygonum multiflorum.

    Science.gov (United States)

    Yang, Peng-Yuan; Almofti, Mohamad Radwan; Lu, Ling; Kang, Hui; Zhang, Jing; Li, Tie-Jun; Rui, Yao-Cheng; Sun, Lian-Na; Chen, Wan-Sheng

    2005-11-01

    Polygonum multiflorum stilbeneglycoside (PMS) is a water-soluble fraction of Polygonum multiflorum Thunb., one of the most famous tonic traditional Chinese medicines, that has protective effects on the cardiovascular system. The purpose of the present study is to elucidate the effects of PMS on macrophage-derived foam cell functions and the reduction of severity of atherosclerosis in hypercholesterolemic New Zealand White (NZW) rabbits. NZW rabbits were fed for 12 weeks with a normal diet, a high cholesterol diet, or a high cholesterol diet associated with irrigation with different doses of PMS (25, 50, or 100 mg/kg). Treatment of NZW rabbits fed with high cholesterol diet with 100 mg/kg PMS attenuated the increase in plasma cholesterol, low-density lipoprotein cholesterol, very low-density lipoprotein cholesterol, and plasma triglyceride. Treatment with 50 and 100 mg/kg PMS caused 43% and 60% decrease in atherosclerotic lesioned area ratio to total surface area, respectively. In U937 foam cells, PMS could decrease the high expression of intercellular adhesion molecule (ICAM)-1 protein and the vascular endothelial growth factor (VEGF) protein levels in the medium induced by oxidized lipoprotein when analyzed by flow cytometry. The results proved that PMS is a powerful agent against atherosclerosis and that PMS action could possibly be through the inhibition of the expression of ICAM-1 and VEGF in foam cells.

  9. Single molecules and nanotechnology

    CERN Document Server

    Vogel, Horst

    2007-01-01

    This book focuses on recent advances in the rapidly evolving field of single molecule research. These advances are of importance for the investigation of biopolymers and cellular biochemical reactions, and are essential to the development of quantitative biology. Written by leading experts in the field, the articles cover a broad range of topics, including: quantum photonics of organic dyes and inorganic nanoparticles their use in detecting properties of single molecules the monitoring of single molecule (enzymatic) reactions single protein (un)folding in nanometer-sized confined volumes the dynamics of molecular interactions in biological cells The book is written for advanced students and scientists who wish to survey the concepts, techniques and results of single molecule research and assess them for their own scientific activities.

  10. Electron-molecule collisions

    CERN Document Server

    Takayanagi, Kazuo

    1984-01-01

    Scattering phenomena play an important role in modern physics. Many significant discoveries have been made through collision experiments. Amongst diverse kinds of collision systems, this book sheds light on the collision of an electron with a molecule. The electron-molecule collision provides a basic scattering problem. It is scattering by a nonspherical, multicentered composite particle with its centers having degrees of freedom of motion. The molecule can even disintegrate, Le., dissociate or ionize into fragments, some or all of which may also be molecules. Although it is a difficult problem, the recent theoretical, experimental, and computational progress has been so significant as to warrant publication of a book that specializes in this field. The progress owes partly to technical develop­ ments in measurements and computations. No less important has been the great and continuing stimulus from such fields of application as astrophysics, the physics of the earth's upper atmosphere, laser physics, radiat...

  11. Quantum dot molecules

    CERN Document Server

    Wu, Jiang

    2014-01-01

    This book reviews recent advances in the exciting and rapidly growing field of quantum dot molecules (QDMs). It offers state-of-the-art coverage of novel techniques and connects fundamental physical properties with device design.

  12. Water solvent and local anesthetics: A computational study

    Science.gov (United States)

    Bernardi, R. C.; Gomes, D. E. B.; Pascutti, P. G.; Ito, A. S.; Taft, C. A.; Ota, A. T.

    There are various experimental studies regarding the toxicity and the time of action of local anesthetics, which contain general insights about their pharmacological and physicochemical properties. Although a detailed microscopic analysis of the local anesthetics would contribute to understanding these properties, there are relatively few theoretical studies about these molecules. In this article, we present the results from calculations performed for three local anesthetics: tetracaine, procaine, and lidocaine, both in their charged and uncharged forms, in aqueous environment. We have used the density functional theory and molecular dynamics simulations to study the structural characteristics of these compounds. The radial distribution function g(r) was used to examine the structure of water molecules surrounding different regions of the local anesthetics. We demonstrated the nonhomogeneous character of the anesthetics with respect to their affinity to water solvent molecules as well as the modifications in their affinity to water caused by changes in their charge state. We also observed that the biological potency of the anesthetics is more related to the behavior of specific groups within the molecule, which are responsible for the interaction with the lipid phase of membranes, rather than the general properties of the molecule as a whole.

  13. Uranium in the Surrounding of San Marcos-Sacramento River Environment (Chihuahua, Mexico)

    Science.gov (United States)

    Rentería-Villalobos, Marusia; Cortés, Manuel Reyes; Mantero, Juan; Manjón, Guillermo; García-Tenorio, Rafael; Herrera, Eduardo; Montero-Cabrera, Maria Elena

    2012-01-01

    The main interest of this study is to assess whether uranium deposits located in the San Marcos outcrops (NW of Chihuahua City, Mexico) could be considered as a source of U-isotopes in its surrounding environment. Uranium activity concentrations were determined in biota, ground, and surface water by either alpha or liquid scintillation spectrometries. Major ions were analyzed by ICP-OES in surface water and its suspended matter. For determining uranium activity in biota, samples were divided in parts. The results have shown a possible lixiviation and infiltration of uranium from geological substrate into the ground and surface water, and consequently, a transfer to biota. Calculated annual effective doses by ingestion suggest that U-isotopes in biota could not negligibly contribute to the neighboring population dose. By all these considerations, it is concluded that in this zone there is natural enhancement of uranium in all environmental samples analyzed in the present work. PMID:22536148

  14. Uranium in the Surrounding of San Marcos-Sacramento River Environment (Chihuahua, Mexico

    Directory of Open Access Journals (Sweden)

    Marusia Rentería-Villalobos

    2012-01-01

    Full Text Available The main interest of this study is to assess whether uranium deposits located in the San Marcos outcrops (NW of Chihuahua City, Mexico could be considered as a source of U-isotopes in its surrounding environment. Uranium activity concentrations were determined in biota, ground, and surface water by either alpha or liquid scintillation spectrometries. Major ions were analyzed by ICP-OES in surface water and its suspended matter. For determining uranium activity in biota, samples were divided in parts. The results have shown a possible lixiviation and infiltration of uranium from geological substrate into the ground and surface water, and consequently, a transfer to biota. Calculated annual effective doses by ingestion suggest that U-isotopes in biota could not negligibly contribute to the neighboring population dose. By all these considerations, it is concluded that in this zone there is natural enhancement of uranium in all environmental samples analyzed in the present work.

  15. Uranium in the surrounding of San Marcos-Sacramento River environment (Chihuahua, Mexico).

    Science.gov (United States)

    Rentería-Villalobos, Marusia; Cortés, Manuel Reyes; Mantero, Juan; Manjón, Guillermo; García-Tenorio, Rafael; Herrera, Eduardo; Montero-Cabrera, Maria Elena

    2012-01-01

    The main interest of this study is to assess whether uranium deposits located in the San Marcos outcrops (NW of Chihuahua City, Mexico) could be considered as a source of U-isotopes in its surrounding environment. Uranium activity concentrations were determined in biota, ground, and surface water by either alpha or liquid scintillation spectrometries. Major ions were analyzed by ICP-OES in surface water and its suspended matter. For determining uranium activity in biota, samples were divided in parts. The results have shown a possible lixiviation and infiltration of uranium from geological substrate into the ground and surface water, and consequently, a transfer to biota. Calculated annual effective doses by ingestion suggest that U-isotopes in biota could not negligibly contribute to the neighboring population dose. By all these considerations, it is concluded that in this zone there is natural enhancement of uranium in all environmental samples analyzed in the present work.

  16. Detailed Investigation Into a Single Water Molecule Entering Carbon Nanotubes%单个水分子与碳纳米管的离散-连续混合模型——水分子进入碳纳米管的条件及其相互作用力、速度和能量分布

    Institute of Scientific and Technical Information of China (English)

    R·安萨利; E·卡泽米; 海治

    2012-01-01

    研究水分子进入碳纳米管(CNT)时的物理特性.采用连续模型连同Lennard-Jones势函数,得到单壁面碳纳米管(SWCNT)与单个水分子之间的van der Waals力.水分子选择3种方位进入纳米管,其中水分子质心位于纳米管轴线上.对不同的纳米管半径和水分子进入方位,广泛地研究了相互作用力、能量和速度的分布.用分子动力学(MD)模拟得到的结果,来验证上述得到的相互作用力和能量分布.导出水分子进入纳米管时的可吸入半径,并详细地给出了有利于水分子进入纳米管半径的界限.计算单个水分子进入纳米管的速度,为不同进入方位的水分子,给出最大的入口速度和最大的管内速度.%The behavior of a water molecule while entering carbon nanotubes (CNTs) was studied. The Lennard-Jones potential function together with the continuum approximation was used to obtain the van der Waals interaction between a single-walled carbon nanotube (SWC-NT) and a single water molecule. Three orientations were chosen for water molecule as the centre of mass located on the axis of nanotube. Extensive studies on the variations of force, energy and velocity distributions were performed by varying the nanotube radius and the orientations of water molecule. The force and energy distributions were validated by those obtained from molecular dynamics (MD) simulations. The acceptance radius of nanotube for sucking the water molecule inside was derived also specified in which limit of radii, nanotube was favorable to absorb water molecule. The velocities of a single water molecule while entering nanotubes were calculated and maximum entrance and interior velocity for different orientations were assigned.

  17. Molecular properties of aqueous solutions: a focus on the collective dynamics of hydration water.

    Science.gov (United States)

    Comez, L; Paolantoni, M; Sassi, P; Corezzi, S; Morresi, A; Fioretto, D

    2016-07-07

    When a solute is dissolved in water, their mutual interactions determine the molecular properties of the solute on one hand, and the structure and dynamics of the surrounding water particles (the so-called hydration water) on the other. The very existence of soft matter and its peculiar properties are largely due to the wide variety of possible water-solute interactions. In this context, water is not an inert medium but rather an active component, and hydration water plays a crucial role in determining the structure, stability, dynamics, and function of matter. This review focuses on the collective dynamics of hydration water in terms of retardation with respect to the bulk, and of the number of molecules whose dynamics is perturbed. Since water environments are in a dynamic equilibrium, with molecules continuously exchanging from around the solute towards the bulk and vice versa, we examine the ability of different techniques to measure the water dynamics on the basis of the explored time scales and exchange rates. Special emphasis is given to the collective dynamics probed by extended depolarized light scattering and we discuss whether and to what extent the results obtained in aqueous solutions of small molecules can be extrapolated to the case of large biomacromolecules. In fact, recent experiments performed on solutions of increasing complexity clearly indicate that a reductionist approach is not adequate to describe their collective dynamics. We conclude this review by presenting current ideas that are being developed to describe the dynamics of water interacting with macromolecules.

  18. Study on Transport Behaviours of Water Molecules and Ions in Carbon Nanotube during Forward Osmosis Processes%正渗透过程中水和离子在碳纳米管中的传递行为研究

    Institute of Scientific and Technical Information of China (English)

    贾玉香; 陈立军; 李燕; 胡仰栋

    2014-01-01

    利用分子动力学模拟探究了在不同尺寸单壁纳米碳管(例如:CNT(6,6)、CNT(7,7)、CNT(8,8)、CNT(9,9)、CNT(10,10)、CNT(11,11)等)所构筑的正渗透膜中,以不同浓度氯化钠溶液(例如:2.5、3.75、5 mol⋅L-1等)作为汲取液时,水和离子的正向和反向传递行为。模拟得到水通量随时间的演变情况以及汲取液中离子在纳米碳管膜中的正向和反向运动轨迹等。模拟结果表明,随着纳米碳管直径的增加,水通量随时间的变化趋势主要与管径以及水分子在管中的扩散速率有关,而汲取液中离子的反向传递则取决于膜两侧的浓度差以及离子在管口处所面对的能垒。%The influence of carbon nanotube (CNT) dimension (CNT(6,6), CNT(7,7), CNT(8,8), CNT(9,9), CNT(10,10) and CNT(11,11)) and NaCl concentrations (2.5mol⋅L-1, 3.75 mol⋅L-1 and 5 mol⋅L-1) on forward and reversed transport behaviours of water molecules/ions in forward osmosis membranes was explored by molecular dynamic computer simulation. Based on the computer simulation results, the relevant information inside different CNT membranes, including the evolution of water flux with time and the forward and reversed motion of ions in carbon nanotubes were acquired. The former one is closely related to the diameter of carbon nanotubes and the diffusion rate of water in the carbon nanotubes. Furthermore, the reversed penetration of ions in the draw solution depends on the concentration difference between the two sides of the membrane, and the ion energy barrier at the entrance of carbon nanotubes.

  19. Control over surrounding rocks deformation of soft floor and whole-coal gateways with trapezoidal supports

    Energy Technology Data Exchange (ETDEWEB)

    Zhai, X.; Li, D.; Shao, Q.; Sun, Y. [Henan Polytechnic University, Jaozuo (China). Dept. of Resource and Material Engineering

    2005-06-01

    The coal seams of Guengcun Coal mine of Yima Coal Group Co. Ltd. are prone to spontaneous combustion. Fully mechanized longwall mining with sublevel caving is used as the mining method. Based on the characteristics of the gateways of the 1301 coal face and of the roof coal seams, the natural equilibrium arch theory was used to design the parameters of 11 mine-type metal supports. Then, in-situ supporting experiments were carried out. The results indicate that under the action of virgin rock stress, the width of broken rocks zone of surrounding rocks is 1.7-2.0 m in the return heading and 1.1-1.3 m in the outgoing headway and their surrounding rocks belong to the IV-type soft rock and the III-type common surrounding rock respectively. Therefore, under the movable abutment pressure, the gateway deformation is serious. At the same time, the accumulated water on gateway floor must be drained in time. These measures were taken in the 1302 and 1304 coal faces in Gengcun colliery, and satisfactory results have been obtained. 8 refs., 3 figs.

  20. VARIABILITY OF ATMOSPHERIC CO2 OVER INDIA AND SURROUNDING OCEANS AND CONTROL BY SURFACE FLUXES

    Directory of Open Access Journals (Sweden)

    R. K. Nayak

    2012-08-01

    Full Text Available In the present study, seasonal and inter-annual variability of atmospheric CO2 concentration over India and surrounding oceans during 2002–2010 derived from Atmospheric InfrarRed Sounder observation and their relation with the natural flux exchanges over terrestrial Indian and surrounding oceans were analyzed. The natural fluxes over the terrestrial Indian in the form of net primary productivity (NPP were simulated based on a terrestrial biosphere model governed by time varying climate parameters (solar radiation, air temperature, precipitation etc and satellite greenness index together with the land use land cover and soil attribute maps. The flux exchanges over the oceans around India (Tropical Indian Ocean: TIO were calculated based on a empirical model of CO2 gas dissolution in the oceanic water governed by time varying upper ocean parameters such as gradient of partial pressure of CO2 between ocean and atmosphere, winds, sea surface temperature and salinity. Comparison between the variability of atmospheric CO2 anomaly with the anomaly of surface fluxes over India and surrounding oceans suggests that biosphere uptake over India and oceanic uptake over the south Indian Ocean could play positive role on the control of seasonal variability of atmospheric carbon dioxide growth rate. On inter-annual scale, flux exchanges over the tropical north Indian Ocean could play positive role on the control of atmospheric carbon dioxide growth rate.

  1. Lead identification in soil surrounding a used lead acid battery smelter area in Banten, Indonesia

    Science.gov (United States)

    Adventini, N.; Santoso, M.; Lestiani, D. D.; Syahfitri, W. Y. N.; Rixson, L.

    2017-06-01

    A used lead acid battery smelter generates particulates containing lead that can contaminate the surrounding environment area. Lead is a heavy metal which is harmful to health if it enters the human body through soil, air, or water. An identification of lead in soil samples surrounding formal and informal used lead acid battery smelters area in Banten, Indonesia using EDXRF has been carried out. The EDXRF accuracy and precision evaluated from marine sediment IAEA 457 gave a good agreement to the certified value. A number of 16 soil samples from formal and informal areas and 2 soil samples from control area were taken from surface and subsurface soils. The highest lead concentrations from both lead smelter were approximately 9 folds and 11 folds higher than the reference and control samples. The assessment of lead contamination in soils described in Cf index was in category: moderately and strongly polluted by lead for formal and informal lead smelter. Daily lead intake of children in this study from all sites had exceeded the recommended dietary allowance. The HI values for adults and children living near both lead smelter areas were greater than the value of safety threshold 1. This study finding confirmed that there is a potential health risk for inhabitants surrounding the used lead acid battery smelter areas in Banten, Indonesia.

  2. THE RECORDS OF HYDRACARINA (ARACHNIDA, ACARINA FROM ESKİŞEHİR AND ITS SURROUNDINGS

    Directory of Open Access Journals (Sweden)

    Sevgi ÜNAL ULUKÜTÜK

    2012-08-01

    Full Text Available This work was done between August 1995 and August 1996 to determine the systematic of Hydracarina fauna in Eskişehir and in its surroundings where also include the Sakarya River. The other aim of this work is to make a contribution to Turkish water-mites fauna.In this study, from 9 families, 4 genuses and 14 species which belong to Hydracarina fauna was determined; identifıcation keys pertaining to the species were organized and explanations supported with pictures and diagrams were illustrated.

  3. Overview of the issues surrounding thermal discharges in the Des Plaines River

    Energy Technology Data Exchange (ETDEWEB)

    1979-04-01

    This review effort was undertaken to clarify and, if possible, quantify the issues surrounding the thermal input into the lower Des Plaines River from the Commonwealth Edison Joliet Electrical Generation Facility. The central issue is whether or not a reduction of the thermal discharge from the facility would produce beneficial environmental effects. This issue is clouded due to the fact of a number of environmental problems. These problems include: the river water quality, sediment quality, and barge traffic impacts. These variables, coupled with the uncertain future stream volume and conflicting data, prevent any simplistic conclusions from being drawn. Thus, any short-term study can only result in an overview of the situation.

  4. Soil pollution in Mitrovica town surroundings and absorption of heavy metals by carrot plant

    OpenAIRE

    , Afete Musliu; Seit Shallari

    2013-01-01

    In this paper is studied a heavy meal presence in soil in industrial zone surroundings in Mitrovica town and its impact on the vegetable species, referring on this paper to a carrot. The town of Mitrovica, has the largest complex metallurgy and mining in Europe known as "Trepca", known for exploitation of lead, zinc and cadmium, which town is one of the most polluted cities in Kosovo as in air, soil and water, in particular neighbourhood of industrial zone. The purpose of this work is to make...

  5. General Description of Oak Ridge Site and Surrounding Areas - Hazards Evaluation, Vol. 2

    Energy Technology Data Exchange (ETDEWEB)

    Struxness, E. G. [ORNL

    1962-08-21

    Purposeful or accidental releases of radioactive materials to the immediate environs of ORNL and surrounding areas have been examined. Evaluation of the consequences of releases requires rather detailed knowledge of the atmosphere, the hydrosphere, and the Iithosphere. By various means the vulnerability of the area to concentrated radioactive fallout or to radioactive Iiquids released onto or into the terrain and water courses must be determined. Factual data are provided, and an attempt has been made to relate these to the control of radioactive contamination .

  6. Dynamics of two-component membranes surrounded by viscoelastic media.

    Science.gov (United States)

    Komura, Shigeyuki; Yasuda, Kento; Okamoto, Ryuichi

    2015-11-01

    We discuss the dynamics of two-component fluid membranes which are surrounded by viscoelastic media. We assume that membrane-embedded proteins can diffuse laterally and induce a local membrane curvature. The mean squared displacement of a tagged membrane segment is obtained as a generalized Einstein relation. When the elasticity of the surrounding media obeys a power-law behavior in frequency, an anomalous diffusion of the membrane segment is predicted. We also consider the situation where the proteins generate active non-equilibrium forces. The generalized Einstein relation is further modified by an effective temperature that depends on the force dipole energy. The obtained generalized Einstein relations are useful for membrane microrheology experiments.

  7. Study on Temperature Fieldof Surrounding Rock with BEM

    Institute of Scientific and Technical Information of China (English)

    2001-01-01

    The authors analyzed the characteristic of surrounding rock temperature field around a drifting face, setup its mathematic model, and got its numerical result with the boundary element method(BEM). To calculate in-tra-domain integral, it was transformed into boundary integration with the DRM method. Using the similitude the-ory, the dimensionless differential equation was educed. Finally, the authors calculated two drifting faces of San-hejian Coal Mine using the computer software developed by authors based on the above principium, and got the dis-tribution characteristic of surrounding rock temperature field around a drifting face and the periodic variation intemperature with its periodic moving forward. Comparing the calculated heat dissipating-capacity of surroundingrock with the measured data shows that the computer software is proper.

  8. Experimental Study of Deformation of Surrounding Rock with Infrared Radiation

    Institute of Scientific and Technical Information of China (English)

    ZHANG Yong-jun; AN Li-qian; REN Run-hou; FAN Shi-min; MA Nian-jie; LI Jian-hui; JI Yuan-ming

    2005-01-01

    According to the practical conditions of coal roadway in Changcun Coal Mine of Lu'an Mining Group, the deformation of rock surrounding roadway was experimentally studied by means of thermal infrared (TIR) imaging system in the process of confined compressions. It is found that the model surface TIR temperature (TIRT) changes with the increase of load. Furthermore, TIRT changes non-synchronously in different ranges such as the roof, floor, wall, corners and bolted ranges. The TIRT is higher in the location of stress concentration and bolted ranges than that in the location of stress relaxation and broken ranges. The interaction ranges of bolt and rock are determined preliminarily according to the corresponding relationship of TIRT fields and the strain fields of the surrounding rock. The new method of TIR image processing has been proved to be effective for the study of bolt support and observation of roadway stability under mine pressure.

  9. Optical detection of carotenoid antioxidants in human bone and surrounding tissue.

    Science.gov (United States)

    Ermakov, Igor V; Ermakova, Maia R; Rosenberg, Thomas D; Gellermann, Werner

    2013-11-01

    Carotenoids are known to play an important role in health and disease state of living human tissue based on their antioxidant and optical filtering functions. In this study, we show that carotenoids exist in human bone and surrounding fatty tissue both in significant and individually variable concentrations. Measurements of biopsied tissue samples with molecule-specific Raman spectroscopy and high-performance liquid chromatography reveal that all carotenoids that are known to exist in human skin are also present in human bone. This includes all carotenes, lycopene, β-cryptoxanthin, lutein, and zeaxanthin. We propose quantitative reflection imaging as a noncontact optical method suitable for the measurement of composite carotenoid levels in bone and surrounding tissue exposed during open surgeries such as total knee arthroplasty, and as a proof of concept, demonstrate carotenoid measurements in biopsied bone samples. This will allow one to establish potential correlations between internal tissue carotenoid levels and levels in skin and to potentially use already existing optical skin carotenoid tests as surrogate marker for bone carotenoid status.

  10. Molecular Dynamics Simulation of Water Nanodroplets on Silica Surfaces at High Air Pressures

    DEFF Research Database (Denmark)

    Zambrano, Harvey A; Jaffe, Richard Lawrence; Walther, Jens Honore

    2010-01-01

    e.g., nanobubbles. In the present work we study the role of air on the wetting of hydrophilic systems. We conduct molecular dynamics simulations of a water nanodroplet on an amorphous silica surface at different air pressures. The interaction potentials describing the silica, water, and air...... not been reached. Contact angle measurements of droplets on solid surfaces offer useful quantitative measurements of the physiochemical properties of the solid-liquid interface. For hydrophobic systems the properties the solid- liquid interface are now known to be strongly influenced by the presence of air...... are obtained from the literature. The silica surface is modeled by a large 32 ⨯ 32 ⨯ 2 nm amorphous SiO2 structure consisting of 180000 atoms. The water consists of 18000 water molecules surrounded by N2 and O2 air molecules corresponding to air pressures of 0 bar (vacuum), 50 bar, 100 bar and 200 bar. We...

  11. High resolution bathymetry of China seas and their surroundings

    Institute of Scientific and Technical Information of China (English)

    2001-01-01

    Based on the oceanic lithospheric flexure and the worldwide bathymetric data ETOPO5, the high resolu tion bathymetry of the China seas and their surroundings is computed from altimeter derived gravity anomalies. The new bathymetry obtained by this study is higher resolution and accuracy than the widely used ETOPO5 data, mean while it shows clearly the seafioor, the tectonic characteristics and the geodynamical processes in the China seas.

  12. Thermodynamic stability of black holes surrounded by quintessence

    OpenAIRE

    Ma, Meng-Sen; Zhao, Ren; Ma, Ya-Qin

    2016-01-01

    We study the thermodynamic stabilities of uncharged and charged black holes surrounded by quintessence (BHQ) by means of effective thermodynamic quantities. When the state parameter of quintessence $\\omega_q$ is appropriately chosen, the structures of BHQ are something like that of black holes in de Sitter space. Constructing the effective first law of thermodynamics in two different ways, we can derive the effective thermodynamic quantities of BHQ. Especially, these effective thermodynamic q...

  13. Hidden History: A Mobile Application for Discovering Surrounding Landscapes

    OpenAIRE

    2016-01-01

    This thesis work describes the design, development and evaluation of a mobile application called Hidden History. This application lets users discover and explore three types of landscapes (Historic, Scenic and Cultural) using three different modes of discovery (Route, Explore and Tour). Before designing Hidden History, the feature set of other applications that help users explore surrounding landscapes were identified and analyzed. Hidden History was then designed to implement the best fea...

  14. Treatment of Postherpetic Neuralgia by Surround Needling with Electric Stimulation

    Institute of Scientific and Technical Information of China (English)

    FAN Jin; YANG Qin-hua

    2005-01-01

    运用电针围刺法治疗带状疱疹后遗神经痛29例,获得较好疗效,总有效率为93.1%.%Twenty-nine cases of postherpetic neuralgia of herpes zoster were treated by the surround needling with electric stimulation, and the better therapeutic effect was obtained, the total effective rate was 93.1%.

  15. Belief and Attitudes surrounding Childhood Autism in Ghana

    OpenAIRE

    2012-01-01

    Autism is a life-long invisible impairment with an unknown etiology. Current literature shows an increase in the diagnosis of autism worldwide. This qualitative study explores the attitudes and beliefs which surround childhood autism in Ghana. In-depth interviews were conducted with four (4) parents whose children have autism and three (3) key informants; a Religious Leader, a Health Worker and an Administrator of a Special school in Accra, Ghana. A semi-structured interview guide was used fo...

  16. A permeability barrier surrounds taste buds in lingual epithelia.

    Science.gov (United States)

    Dando, Robin; Pereira, Elizabeth; Kurian, Mani; Barro-Soria, Rene; Chaudhari, Nirupa; Roper, Stephen D

    2015-01-01

    Epithelial tissues are characterized by specialized cell-cell junctions, typically localized to the apical regions of cells. These junctions are formed by interacting membrane proteins and by cytoskeletal and extracellular matrix components. Within the lingual epithelium, tight junctions join the apical tips of the gustatory sensory cells in taste buds. These junctions constitute a selective barrier that limits penetration of chemosensory stimuli into taste buds (Michlig et al. J Comp Neurol 502: 1003-1011, 2007). We tested the ability of chemical compounds to permeate into sensory end organs in the lingual epithelium. Our findings reveal a robust barrier that surrounds the entire body of taste buds, not limited to the apical tight junctions. This barrier prevents penetration of many, but not all, compounds, whether they are applied topically, injected into the parenchyma of the tongue, or circulating in the blood supply, into taste buds. Enzymatic treatments indicate that this barrier likely includes glycosaminoglycans, as it was disrupted by chondroitinase but, less effectively, by proteases. The barrier surrounding taste buds could also be disrupted by brief treatment of lingual tissue samples with DMSO. Brief exposure of lingual slices to DMSO did not affect the ability of taste buds within the slice to respond to chemical stimulation. The existence of a highly impermeable barrier surrounding taste buds and methods to break through this barrier may be relevant to basic research and to clinical treatments of taste.

  17. THE DESIGN OF DYNAMIC SIMULATION SYSTEM ON EARTHQUAKE SURROUNDINGS

    Institute of Scientific and Technical Information of China (English)

    沈毅力; 杨云; 李天石

    2003-01-01

    Objective To design a system that can simulate earthquake surroundings. In the surroundings, people can be familiar with the omen, strong shock and aftershock of earthquake, thus make right choices and get away when the disaster occurs. Methods The system consists of an electro-hydraulic servo system, a whole-information sound system and some lighting device; By using the adaptive inverse control method and LMS algorithms, the inverse model (I.e. The controller) is convergent rapidly; The software based on LabVIEW makes the parameters can be modified easily; There is a double closed-loop structure in the system: an analog closed-loop and a digital closed-loop, and their parameters can be inspected in real time. Results The system is of very high reliability, and the desired vibration signal can be tracked exactly by output. Conclusion Earthquake surroundings is simulated vividly. Through the system, people can be familiar with earthquake phenomena, and know lots of knowledge of earthquake.

  18. Tissue reaction surrounding miniscrews for orthodontic anchorage: An animal experiment

    Directory of Open Access Journals (Sweden)

    Stephanie Shih-Hsuan Chen

    2012-03-01

    Results and conclusions: (1 Tissue surrounding roots damaged by a miniscrew showed a significant inflammatory response. (2 Root resorption was occasionally observed after 3 weeks following insertion of a miniscrew even if the miniscrew was not in direct contact with the root. (3 Root repair was noted with a cementoblast lining along the resorption surface at as early as 3 weeks after miniscrew insertion. Alveolar bone filled in the lesion when the root damage was large so that the contour of the alveolar bone followed that of the damaged root, with the width of the periodontal ligament space being maintained. (4 Stable miniscrews were mainly those which did not contact adjacent roots, and for which the surrounding tissue showed only a small inflammatory response with some extent of direct bone contact around the miniscrew. On the contrary, most of the failed miniscrews were those which had direct contact with adjacent roots, and which exhibited severe tissue inflammation and were covered by thick layers of soft tissue. Failure was detected 3 weeks after insertion. Surprisingly, the epithelial lining surrounding the miniscrews might not have spontaneously resolved 6 weeks after screw removal. Persistent infection in the sinus tract was noted, and this would require attention.

  19. Staying dry under water

    Science.gov (United States)

    Jones, Paul; Cruz-Chu, Eduardo; Megaridis, Constantine; Walther, Jens; Koumoutsakos, Petros; Patankar, Neelesh

    2012-11-01

    Lotus leaves are known for their non-wetting properties due to the presence of surface texture. The superhydrophobic behavior arises because of the prevention of liquid water from entering the pores of the roughness. Present superhydrophobic materials rely on air trapped within the surface pores to avoid liquid permeation. This is typically unsustainable for immersed bodies due to dissolution of the air, especially under elevated pressures. Here, molecular dynamics simulations are used to demonstrate the non-wetting behavior of an immersed ten-nanometer pore. This is accomplished by establishing thermodynamically sustained vapor pockets of the surrounding liquid medium. Over 300,000 atoms were used to construct the nanopore geometry and simulate SPC/E water molecules. Ambient pressure was varied along two isotherms (300 K, and 500 K). This approach for vapor-stabilization could offer valuable guidance for maintaining surfaces dry even in a submerged state without relying on trapped air. The approach may be extended to control general phase behavior of water adjacent to textured surfaces. ISEN support is gratefully acknowledged.

  20. Methane fluxes from tropical coastal lagoons surrounded by mangroves, Yucatán, Mexico

    Science.gov (United States)

    Chuang, P.-C.; Young, M. B.; Dale, A. W.; Miller, L. G.; Herrera-Silveira, J. A.; Paytan, A.

    2017-05-01

    Methane concentrations in the water column and emissions to the atmosphere were determined for three tropical coastal lagoons surrounded by mangrove forests on the Yucatán Peninsula, Mexico. Surface water dissolved methane was sampled at different seasons over a period of 2 years in areas representing a wide range of salinities and anthropogenic impacts. The highest surface water methane concentrations (up to 8378 nM) were measured in a polluted canal associated with Terminos Lagoon. In Chelem Lagoon, methane concentrations were typically lower, except in the polluted harbor area (1796 nM). In the relatively pristine Celestún Lagoon, surface water methane concentrations ranged from 41 to 2551 nM. Methane concentrations were negatively correlated with salinity in Celestún, while in Chelem and Terminos high methane concentrations were associated with areas of known pollution inputs, irrespective of salinity. The diffusive methane flux from surface lagoon water to the atmosphere ranged from 0.0023 to 15 mmol CH4 m-2 d-1. Flux chamber measurements revealed that direct methane release as ebullition was up to 3 orders of magnitude greater than measured diffusive flux. Coastal mangrove lagoons may therefore be an important natural source of methane to the atmosphere despite their relatively high salinity. Pollution inputs are likely to substantially enhance this flux. Additional statistically rigorous data collected globally are needed to better consider methane fluxes from mangrove-surrounded coastal areas in response to sea level changes and anthropogenic pollution in order to refine projections of future atmospheric methane budgets.