WorldWideScience

Sample records for polarizable water systems

  1. Ion Transfer Voltammetry Associated with Two Polarizable Interfaces Within Water and Moderately Hydrophobic Ionic Liquid Systems

    DEFF Research Database (Denmark)

    Gan, Shiyu; Zhou, Min; Zhang, Jingdong

    2013-01-01

    An electrochemical system composed of two polarizable interfaces (the metallic electrode|water and water|ionic liquid interfaces), namely two‐polarized‐interface (TPI) technique, has been proposed to explore the ion transfer processes between water and moderately hydrophobic ionic liquids (W...... to an extremely narrow polarized potential window (ppw) caused by these moderately hydrophobic ionic components. In this article, we show that TPI technique has virtually eliminated the ppw limitation based on a controlling step of concentration polarization at the electrode|water interface. With the aid...

  2. Vibrational polarizabilities of hydrogen-bonded water

    International Nuclear Information System (INIS)

    Torii, Hajime

    2013-01-01

    Highlights: ► Vibrational polarizabilities of hydrogen-bonded water are analyzed theoretically. ► Total vibrational polarizability is (at least) comparable to the electronic one. ► Molecular translations contribute to the vibrational polarizability below 300 cm −1 . ► Intermolecular charge fluxes along H bonds are induced by molecular translations. ► The results are discussed in relation to the observed dielectric properties. - Abstract: The vibrational polarizabilities and the related molecular properties of hydrogen-bonded water are analyzed theoretically, taking the case of (water) 30 clusters as an example case. It is shown that some off-diagonal dipole derivatives are large for the translations of incompletely hydrogen-bonded molecules, and this is reasonably explained by the scheme of intermolecular charge fluxes induced along hydrogen bonds. In total, because of these intermolecular charge fluxes, molecular translations give rise to the vibrational polarizability of 2.8–3.3 a 0 3 per molecule, which is as large as about 40% of the electronic polarizability, mainly in the frequency region below 300 cm −1 . Adding the contributions of the molecular rotations (librations) and the translation–rotation cross term, the total polarizability (electronic + vibrational) at ∼100 cm −1 is slightly larger than the double of that at >4000 cm −1 . The relation of these results to some observed time- and frequency-dependent dielectric properties of liquid water is briefly discussed

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

    International Nuclear Information System (INIS)

    Masia, Marco

    2009-01-01

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

  4. Revisiting a many-body model for water based on a single polarizable site: from gas phase clusters to liquid and air/liquid water systems.

    Science.gov (United States)

    Réal, Florent; Vallet, Valérie; Flament, Jean-Pierre; Masella, Michel

    2013-09-21

    We present a revised version of the water many-body model TCPE [M. Masella and J.-P. Flament, J. Chem. Phys. 107, 9105 (1997)], which is based on a static three charge sites and a single polarizable site to model the molecular electrostatic properties of water, and on an anisotropic short range many-body energy term specially designed to accurately model hydrogen bonding in water. The parameters of the revised model, denoted TCPE/2013, are here developed to reproduce the ab initio energetic and geometrical properties of small water clusters (up to hexamers) and the repulsive water interactions occurring in cation first hydration shells. The model parameters have also been refined to reproduce two liquid water properties at ambient conditions, the density and the vaporization enthalpy. Thanks to its computational efficiency, the new model range of applicability was validated by performing simulations of liquid water over a wide range of temperatures and pressures, as well as by investigating water liquid/vapor interfaces over a large range of temperatures. It is shown to reproduce several important water properties at an accurate enough level of precision, such as the existence liquid water density maxima up to a pressure of 1000 atm, the water boiling temperature, the properties of the water critical point (temperature, pressure, and density), and the existence of a "singularity" temperature at about 225 K in the supercooled regime. This model appears thus to be particularly well-suited for characterizing ion hydration properties under different temperature and pressure conditions, as well as in different phases and interfaces.

  5. Revised Parameters for the AMOEBA Polarizable Atomic Multipole Water Model

    Science.gov (United States)

    Pande, Vijay S.; Head-Gordon, Teresa; Ponder, Jay W.

    2016-01-01

    A set of improved parameters for the AMOEBA polarizable atomic multipole water model is developed. The protocol uses an automated procedure, ForceBalance, to adjust model parameters to enforce agreement with ab initio-derived results for water clusters and experimentally obtained data for a variety of liquid phase properties across a broad temperature range. The values reported here for the new AMOEBA14 water model represent a substantial improvement over the previous AMOEBA03 model. The new AMOEBA14 water model accurately predicts the temperature of maximum density and qualitatively matches the experimental density curve across temperatures ranging from 249 K to 373 K. Excellent agreement is observed for the AMOEBA14 model in comparison to a variety of experimental properties as a function of temperature, including the 2nd virial coefficient, enthalpy of vaporization, isothermal compressibility, thermal expansion coefficient and dielectric constant. The viscosity, self-diffusion constant and surface tension are also well reproduced. In comparison to high-level ab initio results for clusters of 2 to 20 water molecules, the AMOEBA14 model yields results similar to the AMOEBA03 and the direct polarization iAMOEBA models. With advances in computing power, calibration data, and optimization techniques, we recommend the use of the AMOEBA14 water model for future studies employing a polarizable water model. PMID:25683601

  6. Electronic Polarizability and the Effective Pair Potentials of Water

    Science.gov (United States)

    Leontyev, I. V.; Stuchebrukhov, A. A.

    2014-01-01

    Employing the continuum dielectric model for electronic polarizability, we have developed a new consistent procedure for parameterization of the effective nonpolarizable potential of liquid water. The model explains the striking difference between the value of water dipole moment μ~3D reported in recent ab initio and experimental studies with the value μeff~2.3D typically used in the empirical potentials, such as TIP3P or SPC/E. It is shown that the consistency of the parameterization scheme can be achieved if the magnitude of the effective dipole of water is understood as a scaled value μeff=μ∕εel, where εel =1.78 is the electronic (high-frequency) dielectric constant of water, and a new electronic polarization energy term, missing in the previous theories, is included. The new term is evaluated by using Kirkwood - Onsager theory. The new scheme is fully consistent with experimental data on enthalpy of vaporization, density, diffusion coefficient, and static dielectric constant. The new theoretical framework provides important insights into the nature of the effective parameters, which is crucial when the computational models of liquid water are used for simulations in different environments, such as proteins, or for interaction with solutes. PMID:25383062

  7. Partial Molar Volume of Methanol in Water: Effect of Polarizability

    Czech Academy of Sciences Publication Activity Database

    Moučka, F.; Nezbeda, Ivo

    2009-01-01

    Roč. 74, č. 4 (2009), s. 559-563 ISSN 0010-0765 R&D Projects: GA AV ČR IAA400720802 Institutional research plan: CEZ:AV0Z40720504 Keywords : water–methanol mixtures * partial molar volume * polarizability Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 0.856, year: 2009

  8. On a relationship between molecular polarizability and partial molar volume in water.

    Science.gov (United States)

    Ratkova, Ekaterina L; Fedorov, Maxim V

    2011-12-28

    We reveal a universal relationship between molecular polarizability (a single-molecule property) and partial molar volume in water that is an ensemble property characterizing solute-solvent systems. Since both of these quantities are of the key importance to describe solvation behavior of dissolved molecular species in aqueous solutions, the obtained relationship should have a high impact in chemistry, pharmaceutical, and life sciences as well as in environments. We demonstrated that the obtained relationship between the partial molar volume in water and the molecular polarizability has in general a non-homogeneous character. We performed a detailed analysis of this relationship on a set of ~200 organic molecules from various chemical classes and revealed its fine well-organized structure. We found that this structure strongly depends on the chemical nature of the solutes and can be rationalized in terms of specific solute-solvent interactions. Efficiency and universality of the proposed approach was demonstrated on an external test set containing several dozens of polyfunctional and druglike molecules.

  9. Electric dipole polarizability: from few- to many-body systems

    Directory of Open Access Journals (Sweden)

    Miorelli Mirko

    2016-01-01

    Full Text Available We review the Lorentz integral transform coupled-cluster method for the calculation of the electric dipole polarizability. We benchmark our results with exact hyperspherical harmonics calculations for 4He and then we move to a heavier nucleus studying 16O. We observe that the implemented chiral nucleon-nucleon interaction at next-to-next-to-next-to-leading order underestimates the electric dipole polarizability.

  10. Polarizability of the Nitrate Anion and Its Solvation at the Air/Water Interface

    Czech Academy of Sciences Publication Activity Database

    Salvador, P.; Curtis, J. E.; Tobias, D. J.; Jungwirth, Pavel

    2003-01-01

    Roč. 5, - (2003), s. 3752-3757 ISSN 1463-9076 R&D Projects: GA MŠk LN00A032 Institutional research plan: CEZ:AV0Z4040901 Keywords : polarizability * nitrate anion * air/water Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 1.959, year: 2003

  11. Adaptive resolution simulation of polarizable supramolecular coarse-grained water models

    International Nuclear Information System (INIS)

    Zavadlav, Julija; Praprotnik, Matej; Melo, Manuel N.; Marrink, Siewert J.

    2015-01-01

    Multiscale simulations methods, such as adaptive resolution scheme, are becoming increasingly popular due to their significant computational advantages with respect to conventional atomistic simulations. For these kind of simulations, it is essential to develop accurate multiscale water models that can be used to solvate biophysical systems of interest. Recently, a 4-to-1 mapping was used to couple the bundled-simple point charge water with the MARTINI model. Here, we extend the supramolecular mapping to coarse-grained models with explicit charges. In particular, the two tested models are the polarizable water and big multiple water models associated with the MARTINI force field. As corresponding coarse-grained representations consist of several interaction sites, we couple orientational degrees of freedom of the atomistic and coarse-grained representations via a harmonic energy penalty term. This additional energy term aligns the dipole moments of both representations. We test this coupling by studying the system under applied static external electric field. We show that our approach leads to the correct reproduction of the relevant structural and dynamical properties

  12. Balancing the Interactions of Ions, Water, and DNA in the Drude Polarizable Force Field

    OpenAIRE

    Savelyev, Alexey; MacKerell, Alexander D.

    2014-01-01

    Recently we presented a first-generation all-atom Drude polarizable force field for DNA based on the classical Drude oscillator model, focusing on optimization of key dihedral angles followed by extensive validation of the force field parameters. Presently, we describe the procedure for balancing the electrostatic interactions between ions, water, and DNA as required for development of the Drude force field for DNA. The proper balance of these interactions is shown to impact DNA stability and...

  13. Tinker-HP: a massively parallel molecular dynamics package for multiscale simulations of large complex systems with advanced point dipole polarizable force fields.

    Science.gov (United States)

    Lagardère, Louis; Jolly, Luc-Henri; Lipparini, Filippo; Aviat, Félix; Stamm, Benjamin; Jing, Zhifeng F; Harger, Matthew; Torabifard, Hedieh; Cisneros, G Andrés; Schnieders, Michael J; Gresh, Nohad; Maday, Yvon; Ren, Pengyu Y; Ponder, Jay W; Piquemal, Jean-Philip

    2018-01-28

    We present Tinker-HP, a massively MPI parallel package dedicated to classical molecular dynamics (MD) and to multiscale simulations, using advanced polarizable force fields (PFF) encompassing distributed multipoles electrostatics. Tinker-HP is an evolution of the popular Tinker package code that conserves its simplicity of use and its reference double precision implementation for CPUs. Grounded on interdisciplinary efforts with applied mathematics, Tinker-HP allows for long polarizable MD simulations on large systems up to millions of atoms. We detail in the paper the newly developed extension of massively parallel 3D spatial decomposition to point dipole polarizable models as well as their coupling to efficient Krylov iterative and non-iterative polarization solvers. The design of the code allows the use of various computer systems ranging from laboratory workstations to modern petascale supercomputers with thousands of cores. Tinker-HP proposes therefore the first high-performance scalable CPU computing environment for the development of next generation point dipole PFFs and for production simulations. Strategies linking Tinker-HP to Quantum Mechanics (QM) in the framework of multiscale polarizable self-consistent QM/MD simulations are also provided. The possibilities, performances and scalability of the software are demonstrated via benchmarks calculations using the polarizable AMOEBA force field on systems ranging from large water boxes of increasing size and ionic liquids to (very) large biosystems encompassing several proteins as well as the complete satellite tobacco mosaic virus and ribosome structures. For small systems, Tinker-HP appears to be competitive with the Tinker-OpenMM GPU implementation of Tinker. As the system size grows, Tinker-HP remains operational thanks to its access to distributed memory and takes advantage of its new algorithmic enabling for stable long timescale polarizable simulations. Overall, a several thousand-fold acceleration over

  14. Size-scaling behaviour of the electronic polarizability of one-dimensional interacting systems

    Science.gov (United States)

    Chiappe, G.; Louis, E.; Vergés, J. A.

    2018-05-01

    Electronic polarizability of finite chains is accurately calculated from the total energy variation of the system produced by small but finite static electric fields applied along the chain direction. Normalized polarizability, that is, polarizability divided by chain length, diverges as the second power of length for metallic systems but approaches a constant value for insulating systems. This behaviour provides a very convenient way to characterize the wave-function malleability of finite systems as it avoids the need of attaching infinite contacts to the chain ends. Hubbard model calculations at half filling show that the method works for a small U  =  1 interaction value that corresponds to a really small spectral gap of 0.005 (hopping t  =  ‑1 is assumed). Once successfully checked, the method has been applied to the long-range hopping model of Gebhard and Ruckenstein showing 1/r hopping decay (Gebhard and Ruckenstein 1992 Phys. Rev. Lett. 68 244; Gebhard et al 1994 Phys. Rev. B 49 10926). Metallicity for U values below the reported metal-insulator transition is obtained but the surprise comes for U values larger than the critical one (when a gap appears in the spectral density of states) because a steady increase of the normalized polarizability with size is obtained. This critical size-scaling behaviour can be understood as corresponding to a molecule which polarizability is unbounded. We have checked that a real transfer of charge from one chain end to the opposite occurs as a response to very small electric fields in spite of the existence of a large gap of the order of U for one-particle excitations. Finally, ab initio quantum chemistry calculations of realistic poly-acetylene chains prove that the occurrence of such critical behaviour in real systems is unlikely.

  15. A polarizable QM/MM approach to the molecular dynamics of amide groups solvated in water

    Energy Technology Data Exchange (ETDEWEB)

    Schwörer, Magnus; Wichmann, Christoph; Tavan, Paul, E-mail: tavan@physik.uni-muenchen.de [Lehrstuhl für BioMolekulare Optik, Ludwig-Maximilians Universität München, Oettingenstr. 67, 80538 München (Germany)

    2016-03-21

    The infrared (IR) spectra of polypeptides are dominated by the so-called amide bands. Because they originate from the strongly polar and polarizable amide groups (AGs) making up the backbone, their spectral positions sensitively depend on the local electric fields. Aiming at accurate computations of these IR spectra by molecular dynamics (MD) simulations, which derive atomic forces from a hybrid quantum and molecular mechanics (QM/MM) Hamiltonian, here we consider the effects of solvation in bulk liquid water on the amide bands of the AG model compound N-methyl-acetamide (NMA). As QM approach to NMA we choose grid-based density functional theory (DFT). For the surrounding MM water, we develop, largely based on computations, a polarizable molecular mechanics (PMM) model potential called GP6P, which features six Gaussian electrostatic sources (one induced dipole, five static partial charge distributions) and, therefore, avoids spurious distortions of the DFT electron density in hybrid DFT/PMM simulations. Bulk liquid GP6P is shown to have favorable properties at the thermodynamic conditions of the parameterization and beyond. Lennard-Jones (LJ) parameters of the DFT fragment NMA are optimized by comparing radial distribution functions in the surrounding GP6P liquid with reference data obtained from a “first-principles” DFT-MD simulation. Finally, IR spectra of NMA in GP6P water are calculated from extended DFT/PMM-MD trajectories, in which the NMA is treated by three different DFT functionals (BP, BLYP, B3LYP). Method-specific frequency scaling factors are derived from DFT-MD simulations of isolated NMA. The DFT/PMM-MD simulations with GP6P and with the optimized LJ parameters then excellently predict the effects of aqueous solvation and deuteration observed in the IR spectra of NMA. As a result, the methods required to accurately compute such spectra by DFT/PMM-MD also for larger peptides in aqueous solution are now at hand.

  16. The effective χ parameter in polarizable polymeric systems: One-loop perturbation theory and field-theoretic simulations.

    Science.gov (United States)

    Grzetic, Douglas J; Delaney, Kris T; Fredrickson, Glenn H

    2018-05-28

    We derive the effective Flory-Huggins parameter in polarizable polymeric systems, within a recently introduced polarizable field theory framework. The incorporation of bead polarizabilities in the model self-consistently embeds dielectric response, as well as van der Waals interactions. The latter generate a χ parameter (denoted χ̃) between any two species with polarizability contrast. Using one-loop perturbation theory, we compute corrections to the structure factor Sk and the dielectric function ϵ^(k) for a polarizable binary homopolymer blend in the one-phase region of the phase diagram. The electrostatic corrections to S(k) can be entirely accounted for by a renormalization of the excluded volume parameter B into three van der Waals-corrected parameters B AA , B AB , and B BB , which then determine χ̃. The one-loop theory not only enables the quantitative prediction of χ̃ but also provides useful insight into the dependence of χ̃ on the electrostatic environment (for example, its sensitivity to electrostatic screening). The unapproximated polarizable field theory is amenable to direct simulation via complex Langevin sampling, which we employ here to test the validity of the one-loop results. From simulations of S(k) and ϵ^(k) for a system of polarizable homopolymers, we find that the one-loop theory is best suited to high concentrations, where it performs very well. Finally, we measure χ̃N in simulations of a polarizable diblock copolymer melt and obtain excellent agreement with the one-loop theory. These constitute the first fully fluctuating simulations conducted within the polarizable field theory framework.

  17. Solvation of actinide salts in water using a polarizable continuum model.

    Science.gov (United States)

    Kumar, Narendra; Seminario, Jorge M

    2015-01-29

    In order to determine how actinide atoms are dressed when solvated in water, density functional theory calculations have been carried out to study the equilibrium structure of uranium plutonium and thorium salts (UO2(2+), PuO2(2+), Pu(4+), and Th(4+)) both in vacuum as well as in solution represented by a conductor-like polarizable continuum model. This information is of paramount importance for the development of sensitive nanosensors. Both UO2(2+) and PuO2(2+) ions show coordination number of 4-5 with counterions replacing one or two water molecules from the first coordination shell. On the other hand, Pu(4+), has a coordination number of 8 both when completely solvated and also in the presence of chloride and nitrate ions with counterions replacing water molecules in the first shell. Nitrates were found to bind more strongly to Pu(IV) than chloride anions. In the case of the Th(IV) ion, the coordination number was found to be 9 or 10 in the presence of chlorides. Moreover, the Pu(IV) ion shows greater affinity for chlorides than the Th(IV) ion. Adding dispersion and ZPE corrections to the binding energy does not alter the trends in relative stability of several conformers because of error cancelations. All structures and energetics of these complexes are reported.

  18. Atomic polarizabilities

    International Nuclear Information System (INIS)

    Safronova, M. S.; Mitroy, J.; Clark, Charles W.; Kozlov, M. G.

    2015-01-01

    The atomic dipole polarizability governs the first-order response of an atom to an applied electric field. Atomic polarization phenomena impinge upon a number of areas and processes in physics and have been the subject of considerable interest and heightened importance in recent years. In this paper, we will summarize some of the recent applications of atomic polarizability studies. A summary of results for polarizabilities of noble gases, monovalent, and divalent atoms is given. The development of the CI+all-order method that combines configuration interaction and linearized coupled-cluster approaches is discussed

  19. Atomic polarizabilities

    Energy Technology Data Exchange (ETDEWEB)

    Safronova, M. S. [Department of Physics and Astronomy, University of Delaware, Newark, DE 19716 (United States); Mitroy, J. [School of Engineering, Charles Darwin University, Darwin NT 0909 (Australia); Clark, Charles W. [Joint Quantum Institute, National Institute of Standards and Technology and the University of Maryland, Gaithersburg, Maryland 20899-8410 (United States); Kozlov, M. G. [Petersburg Nuclear Physics Institute, Gatchina 188300 (Russian Federation)

    2015-01-22

    The atomic dipole polarizability governs the first-order response of an atom to an applied electric field. Atomic polarization phenomena impinge upon a number of areas and processes in physics and have been the subject of considerable interest and heightened importance in recent years. In this paper, we will summarize some of the recent applications of atomic polarizability studies. A summary of results for polarizabilities of noble gases, monovalent, and divalent atoms is given. The development of the CI+all-order method that combines configuration interaction and linearized coupled-cluster approaches is discussed.

  20. Simulations of Coulomb systems confined by polarizable surfaces using periodic Green functions.

    Science.gov (United States)

    Dos Santos, Alexandre P; Girotto, Matheus; Levin, Yan

    2017-11-14

    We present an efficient approach for simulating Coulomb systems confined by planar polarizable surfaces. The method is based on the solution of the Poisson equation using periodic Green functions. It is shown that the electrostatic energy arising from the surface polarization can be decoupled from the energy due to the direct Coulomb interaction between the ions. This allows us to combine an efficient Ewald summation method, or any other fast method for summing over the replicas, with the polarization contribution calculated using Green function techniques. We apply the method to calculate density profiles of ions confined between the charged dielectric and metal surfaces.

  1. Open-ended response theory with polarizable embedding: multiphoton absorption in biomolecular systems.

    Science.gov (United States)

    Steindal, Arnfinn Hykkerud; Beerepoot, Maarten T P; Ringholm, Magnus; List, Nanna Holmgaard; Ruud, Kenneth; Kongsted, Jacob; Olsen, Jógvan Magnus Haugaard

    2016-10-12

    We present the theory and implementation of an open-ended framework for electric response properties at the level of Hartree-Fock and Kohn-Sham density functional theory that includes effects from the molecular environment modeled by the polarizable embedding (PE) model. With this new state-of-the-art multiscale functionality, electric response properties to any order can be calculated for molecules embedded in polarizable atomistic molecular environments ranging from solvents to complex heterogeneous macromolecules such as proteins. In addition, environmental effects on multiphoton absorption (MPA) properties can be studied by evaluating single residues of the response functions. The PE approach includes mutual polarization effects between the quantum and classical parts of the system through induced dipoles that are determined self-consistently with respect to the electronic density. The applicability of our approach is demonstrated by calculating MPA strengths up to four-photon absorption for the green fluorescent protein. We show how the size of the quantum region, as well as the treatment of the border between the quantum and classical regions, is crucial in order to obtain reliable MPA predictions.

  2. Polarizable Density Embedding

    DEFF Research Database (Denmark)

    Olsen, Jógvan Magnus Haugaard; Steinmann, Casper; Ruud, Kenneth

    2015-01-01

    We present a new QM/QM/MM-based model for calculating molecular properties and excited states of solute-solvent systems. We denote this new approach the polarizable density embedding (PDE) model and it represents an extension of our previously developed polarizable embedding (PE) strategy. The PDE...... model is a focused computational approach in which a core region of the system studied is represented by a quantum-chemical method, whereas the environment is divided into two other regions: an inner and an outer region. Molecules belonging to the inner region are described by their exact densities...

  3. Polarizable Density Embedding

    DEFF Research Database (Denmark)

    Reinholdt, Peter; Kongsted, Jacob; Olsen, Jógvan Magnus Haugaard

    2017-01-01

    We analyze the performance of the polarizable density embedding (PDE) model-a new multiscale computational approach designed for prediction and rationalization of general molecular properties of large and complex systems. We showcase how the PDE model very effectively handles the use of large...

  4. Properties of water along the liquid-vapor coexistence curve via molecular dynamics simulations using the polarizable TIP4P-QDP-LJ water model.

    Science.gov (United States)

    Bauer, Brad A; Patel, Sandeep

    2009-08-28

    We present an extension of the TIP4P-QDP model, TIP4P-QDP-LJ, that is designed to couple changes in repulsive and dispersive nonbond interactions to changes in polarizability. Polarizability is intimately related to the dispersion component of classical force field models of interactions, and we explore the effect of incorporating this connection explicitly on properties along the liquid-vapor coexistence curve of pure water. Parametrized to reproduce condensed-phase liquid water properties at 298 K, the TIP4P-QDP-LJ model predicts density, enthalpy of vaporization, self-diffusion constant, and the dielectric constant at ambient conditions to about the same accuracy as TIP4P-QDP but shows remarkable improvement in reproducing the liquid-vapor coexistence curve. TIP4P-QDP-LJ predicts critical constants of T(c)=623 K, rho(c)=0.351 g/cm(3), and P(c)=250.9 atm, which are in good agreement with experimental values of T(c)=647.1 K, rho(c)=0.322 g/cm(3), and P(c)=218 atm, respectively. Applying a scaling factor correction (obtained by fitting the experimental vapor-liquid equilibrium data to the law of rectilinear diameters using a three-term Wegner expansion) the model predicts critical constants (T(c)=631 K and rho(c)=0.308 g/cm(3)). Dependence of enthalpy of vaporization, self-diffusion constant, surface tension, and dielectric constant on temperature are shown to reproduce experimental trends. We also explore the interfacial potential drop across the liquid-vapor interface for the temperatures studied. The interfacial potential demonstrates little temperature dependence at lower temperatures (300-450 K) and significantly enhanced (exponential) dependence at elevated temperatures. Terms arising from the decomposition of the interfacial potential into dipole and quadrupole contributions are shown to monotonically approach zero as the temperature approaches the critical temperature. Results of this study suggest that self-consistently treating the coupling of phase

  5. Cooperative effects in the structuring of fluoride water clusters: Ab initio hybrid quantum mechanical/molecular mechanical model incorporating polarizable fluctuating charge solvent

    Science.gov (United States)

    Bryce, Richard A.; Vincent, Mark A.; Malcolm, Nathaniel O. J.; Hillier, Ian H.; Burton, Neil A.

    1998-08-01

    A new hybrid quantum mechanical/molecular mechanical model of solvation is developed and used to describe the structure and dynamics of small fluoride/water clusters, using an ab initio wave function to model the ion and a fluctuating charge potential to model the waters. Appropriate parameters for the water-water and fluoride-water interactions are derived, with the fluoride anion being described by density functional theory and a large Gaussian basis. The role of solvent polarization in determining the structure and energetics of F(H2O)4- clusters is investigated, predicting a slightly greater stability of the interior compared to the surface structure, in agreement with ab initio studies. An extended Lagrangian treatment of the polarizable water, in which the water atomic charges fluctuate dynamically, is used to study the dynamics of F(H2O)4- cluster. A simulation using a fixed solvent charge distribution indicates principally interior, solvated states for the cluster. However, a preponderance of trisolvated configurations is observed using the polarizable model at 300 K, which involves only three direct fluoride-water hydrogen bonds. Ab initio calculations confirm this trisolvated species as a thermally accessible state at room temperature, in addition to the tetrasolvated interior and surface structures. Extension of this polarizable water model to fluoride clusters with five and six waters gave less satisfactory agreement with experimental energies and with ab initio geometries. However, our results do suggest that a quantitative model of solvent polarization is fundamental for an accurate understanding of the properties of anionic water clusters.

  6. Polarizable molecular mechanics studies of Cu(I)/Zn(II) superoxide dismutase: bimetallic binding site and structured waters.

    Science.gov (United States)

    Gresh, Nohad; El Hage, Krystel; Perahia, David; Piquemal, Jean-Philip; Berthomieu, Catherine; Berthomieu, Dorothée

    2014-11-05

    The existence of a network of structured waters in the vicinity of the bimetallic site of Cu/Zn-superoxide dismutase (SOD) has been inferred from high-resolution X-ray crystallography. Long-duration molecular dynamics (MD) simulations could enable to quantify the lifetimes and possible interchanges of these waters between themselves as well as with a ligand diffusing toward the bimetallic site. The presence of several charged or polar ligands makes it necessary to resort to second-generation polarizable potentials. As a first step toward such simulations, we benchmark in this article the accuracy of one such potential, sum of interactions between fragments Ab initio computed (SIBFA), by comparisons with quantum mechanics (QM) computations. We first consider the bimetallic binding site of a Cu/Zn-SOD, in which three histidines and a water molecule are bound to Cu(I) and three histidines and one aspartate are bound to Zn(II). The comparisons are made for different His6 complexes with either one or both cations, and either with or without Asp and water. The total net charges vary from zero to three. We subsequently perform preliminary short-duration MD simulations of 296 waters solvating Cu/Zn-SOD. Six representative geometries are selected and energy-minimized. Single-point SIBFA and QM computations are then performed in parallel on model binding sites extracted from these six structures, each of which totals 301 atoms including the closest 28 waters from the Cu metal site. The ranking of their relative stabilities as given by SIBFA is identical to the QM one, and the relative energy differences by both approaches are fully consistent. In addition, the lowest-energy structure, from SIBFA and QM, has a close overlap with the crystallographic one. The SIBFA calculations enable to quantify the impact of polarization and charge transfer in the ranking of the six structures. Five structural waters, which connect Arg141 and Glu131, are endowed with very high dipole moments

  7. Electromagnetic polarizabilities of hadrons

    International Nuclear Information System (INIS)

    Friar, J.L.

    1988-01-01

    Electromagnetic polarizabilities of hadrons are reviewed, after a discussion of classical analogues. Differences between relativistic and non-relativistic approaches can lead to conflicts with conventional nuclear physics sum rules and calculational techniques. The nucleon polarizabilities are discussed in the context of the non-relativistic valence quark model, which provides a good qualitative description. The recently measured pion polarizabilities are discussed in the context of chiral symmetry and quark-loop models. 58 refs., 5 figs

  8. Measurement of molecular polarizability on Rayleigh light scattering

    International Nuclear Information System (INIS)

    Nerushev, O.A.; Novopashin, S.A.

    1994-01-01

    The installation for measuring the polarizability of atoms and molecules on Rayleigh light scattering is described. The measurements in gases with the known polarizability are used for a calibration. Test measurements are carried out on nitrogen, argon, carbon dioxide, vapours of water and acetone. The results of measurements are compared with the table data. The technique is used for measuring the polarizability of fullerene molecules. 6 refs., 2 figs

  9. Dipole polarizabilities and van der Waals coefficients for small molecular systems, from the atomic study to the crystal one

    International Nuclear Information System (INIS)

    Begue, D.

    1999-01-01

    Many criteria have been used to translate correctly the dynamical vectors of the electric properties: taking into account many spectroscopic states, the gauge and the quasi-spectral series to determine the analytical equation of the one order function. This approach is applied to two iso-electronic systems: CO and BF. The TDGI method allows to access the systems properties in their fundamental state and in their excited states. This work is illustrated by the beryllium atom study for the five first spectroscopic states. A theoretical study, based on the perturbations method, is presented for the determination of the interaction energy between two distant atoms. The formalism giving the general expression of the matrix elements of the dispersion energy needed to the Van der Waals, has been developed. Three examples illustrate this work: Be 2 , BeLi and K 2 . For this last one, the correlations between the calculation and the experimental observations are presented. Some theoretical results on the static and dynamic properties of beryllium clusters (Be N with N=2,3 and 4). The developed approach allowed to show the variations laws of polarizability with the cluster size and to show the asymptotical behavior of the property. (A.L.B.)

  10. Polarizable protein packing

    KAUST Repository

    Ng, Albert H.; Snow, Christopher D.

    2011-01-01

    To incorporate protein polarization effects within a protein combinatorial optimization framework, we decompose the polarizable force field AMOEBA into low order terms. Including terms up to the third-order provides a fair approximation to the full

  11. Dynamical polarizability of atoms

    International Nuclear Information System (INIS)

    Mukhopadhyay, G.; Lundqvist, S.

    1980-07-01

    The frequency-dependent polarizability of a closed-shell atom is considered in an RPA type approximation. This is usually done using many-body perturbation theory but can also be recast into the form of equations for the density oscillations as previously shown by the authors. The latter approach is known to lead to a non-hermitian problem because of the structure of the interaction kernel. This note shows that this is also true if using the reaction matrix method. The main result is to derive the expression for the polarizability function taking into account the non-hermitian nature of the problem. (author)

  12. Water systems

    International Nuclear Information System (INIS)

    Riess, R.

    1980-01-01

    The present paper describes the coolant chemistry and its consequences for 1300 MWsub(e) KWU PWR plants. Some selected systems, i.e. primary heat transport system, steam water cycle and cooling water arrangements, are chosen for this description. Various aspects of coolant chemistry regarding general corrosion, selective types of corrosion and deposits on heat transfer surfaces have been discussed. The water supply systems necessary to fulfill the requirements of the coolant chemistry are discussed as well. It has been concluded that a good operating performance can only be achieved when - beside other factors - the water chemistry has been given sufficient consideration. (orig./RW)

  13. Water systems

    International Nuclear Information System (INIS)

    Riess, R.

    1981-01-01

    The present paper describes the coolant chemistry and its consequences for 1300 MWsub(e) KWU PWR plants. Some selected systems, i.e. primary heat transport system, steam water cycle and cooling water arrangements, are chosen for this description. Various aspects of coolant chemistry regarding general corrosion, selective types of corrosion and deposits on heat transfer surface have been discussed. The water supply systems necessary to fulfill the requirements of the coolant chemistry are discussed as well. It has been concluded that a good operating performance can only be achieved when - beside other factors - the water chemistry has been given sufficient consideration. (orig./RW)

  14. Magnetic polarizability of pion

    Energy Technology Data Exchange (ETDEWEB)

    Luschevskaya, E.V., E-mail: luschevskaya@itep.ru [Institute for Theoretical and Experimental Physics, Bolshaia Cheremushkinskaia 25, 117218 Moscow (Russian Federation); School of Biomedicine, Far Eastern Federal University, 690950 Vladivostok (Russian Federation); Solovjeva, O.E., E-mail: olga.solovjeva@itep.ru [Institute for Theoretical and Experimental Physics, Bolshaia Cheremushkinskaia 25, 117218 Moscow (Russian Federation); Teryaev, O.V., E-mail: teryaev@theor.jinr.ru [Joint Institute for Nuclear Research, Dubna, 141980 (Russian Federation); National Research Nuclear University “MEPhI” (Moscow Engineering Physics Institute), Kashirskoe highway, 31, 115409 Moscow (Russian Federation)

    2016-10-10

    We explore the energy dependence of π mesons off the background Abelian magnetic field on the base of quenched SU(3) lattice gauge theory and calculate the magnetic dipole polarizability of charged and neutral pions for various lattice volumes and lattice spacings. The contribution of the magnetic hyperpolarizability to the neutral pion energy has been also found.

  15. Spin polarizability of hyperons

    Indian Academy of Sciences (India)

    K B VIJAYA KUMAR. Department of Physics, Mangalore University, Mangalagangothri 574 199, India. E-mail: kbvijayakumar@yahoo.com. DOI: 10.1007/s12043-014-0869-4; ePublication: 4 November 2014. Abstract. We review the recent progress of the theoretical understanding of spin polarizabilities of the hyperon in the ...

  16. Polarizable protein packing

    KAUST Repository

    Ng, Albert H.

    2011-01-24

    To incorporate protein polarization effects within a protein combinatorial optimization framework, we decompose the polarizable force field AMOEBA into low order terms. Including terms up to the third-order provides a fair approximation to the full energy while maintaining tractability. We represent the polarizable packing problem for protein G as a hypergraph and solve for optimal rotamers with the FASTER combinatorial optimization algorithm. These approximate energy models can be improved to high accuracy [root mean square deviation (rmsd) < 1 kJ mol -1] via ridge regression. The resulting trained approximations are used to efficiently identify new, low-energy solutions. The approach is general and should allow combinatorial optimization of other many-body problems. © 2011 Wiley Periodicals, Inc. J Comput Chem, 2011 Copyright © 2011 Wiley Periodicals, Inc.

  17. Polarizability sum rules in QED

    International Nuclear Information System (INIS)

    Llanta, E.; Tarrach, R.

    1978-01-01

    The well founded total photoproduction and the, assumed subtraction free, longitudinal photoproduction polarizability sum rules are checked in QED at the lowest non-trivial order. The first one is shown to hold, whereas the second one turns out to need a subtraction, which makes its usefulness for determining the electromagnetic polarizabilities of the nucleons quite doubtful. (Auth.)

  18. Static polarizabilities of dielectric nanoclusters

    International Nuclear Information System (INIS)

    Kim, Hye-Young; Sofo, Jorge O.; Cole, Milton W.; Velegol, Darrell; Mukhopadhyay, Gautam

    2005-01-01

    A cluster consisting of many atoms or molecules may be considered, in some circumstances, to be a single large molecule with a well-defined polarizability. Once the polarizability of such a cluster is known, one can evaluate certain properties--e.g. the cluster's van der Waals interactions, using expressions derived for atoms or molecules. In the present work, we evaluate the static polarizability of a cluster using a microscopic method that is exact within the linear and dipolar approximations. Numerical examples are presented for various shapes and sizes of clusters composed of identical atoms, where the term 'atom' actually refers to a generic constituent, which could be any polarizable entity. The results for the clusters' polarizabilities are compared with those obtained by assuming simple additivity of the constituents' atomic polarizabilities; in many cases, the difference is large, demonstrating the inadequacy of the additivity approximation. Comparison is made (for symmetrical geometries) with results obtained from continuum models of the polarizability. Also, the surface effects due to the nonuniform local field near a surface or edge are shown to be significant

  19. Parity nonconservation and nuclear polarizabilities

    International Nuclear Information System (INIS)

    Haxton, W.

    1990-01-01

    The hadronic weak interaction contributes to parity nonconserving observables in semileptonic interactions. Weak nuclear polarizabilities are frequently important in such interactions. Some of the interesting physics is illustrated by 18 F, a nucleus that provides an important constraint on the neutral weak hadronic current. One observable where the nuclear polarizability is expected to dominate is the nuclear anapole moment. The long-range pion contribution to this weak radiative correction is explored for both nucleons and nuclei. Similar polarizabilities that arise for time-reversal-odd hadronic interactions that conserve or violate parity are discussed in connection with atomic electric dipole moments. 20 refs., 4 figs

  20. Pion electromagnetic polarizabilities and quarks

    International Nuclear Information System (INIS)

    Llanta, E.; Tarrach, R.

    1980-01-01

    The electric and magnetic polarizabilities of the neutral and charged pion are calculated in a coloured quark field theory at the one-loop level. The theory has as free parameter the quark mass but our results do not depend on it. We have found that the electric polarizabilities are αsub(π+-) = -0.04 α/m 3 sub(π), αsub(π 0 ) = -0.4 α/m 3 sub(π). These values are compared with calculations in other models and some comments are made about the polarizability sum rules. (orig.)

  1. Pion polarizabilities measurement at COMPASS

    CERN Document Server

    Guskov, Alexey

    2008-01-01

    The electromagnetic structure of pions is probed in $\\pi^{−}+(A,Z) \\rightarrow\\pi^{−}+(A,Z)+\\gamma$ Compton scattering in inverse kinematics (Primakoff reaction) and described by the electric ($\\bar{\\alpha_{\\pi}}$) and the magnetic ($\\bar{\\beta_{\\pi}}$) polarizabilities that depend on the rigidity of pion’s internal structure as a composite particle. Values for pion polarizabilities can be extracted from the comparison of the differential cross section for scattering of pointlike pions with the measured cross section. The pion polarizability measurement was performed with a $\\pi^{-}$ beam of 190 GeV. The high beam intensity, the good spectrometer resolution, the high rate capability, the high acceptance and the possibility to use pion and muon beams, unique to the COMPASS experiment, provide the tools to measure precisely the pion polarizabilities in the Primakoff reaction.

  2. Molecular Properties through Polarizable Embedding

    DEFF Research Database (Denmark)

    Olsen, Jógvan Magnus Haugaard; Kongsted, Jacob

    2011-01-01

    We review the theory related to the calculation of electric and magnetic molecular properties through polarizable embedding. In particular, we derive the expressions for the response functions up to the level of cubic response within the density functional theory-based polarizable embedding (PE......-DFT) formalism. In addition, we discuss some illustrative applications related to the calculation of nuclear magnetic resonance parameters, nonlinear optical properties, and electronic excited states in solution....

  3. Atomic polarizability in negative-ion photodetachment

    International Nuclear Information System (INIS)

    Watanabe, S.; Greene, C.H.

    1980-01-01

    The influence of a strong atomic polarizability on photodetachment processes is isolated. In a model study of K - photodetachment near the 4p/sub 1/2/, 4p/sub 3/2/ levels of K, the polarizability (α/sub 4p/ approx. = 600a 3 0 ) is shown to cause a striking energy dependence of the parameters which determine the cross section. This study extends the effective range theory of O'Malley, Spruch, and Rosenberg to a broader energy range and to multichannel systems. An appendix provides a derivation of the polarization potential (and correction terms) starting from the electron-atom close-coupling equations, showing some new features

  4. Phase coexistence properties of polarizable Stockmayer fluids

    International Nuclear Information System (INIS)

    Kiyohara, K.; Gubbins, K.E.; Panagiotopoulos, A.Z.

    1997-01-01

    We report the phase coexistence properties of polarizable Stockmayer fluids of reduced permanent dipoles |m 0 * |= 1.0 and 2.0 and reduced polarizabilities α * = 0.00, 0.03, and 0.06, calculated by a series of grand canonical Monte Carlo simulations with the histogram reweighting method. In the histogram reweighting method, the distributions of density and energy calculated in Grand Canonical Monte Carlo simulations are stored in histograms and analyzed to construct the grand canonical partition function of the system. All thermodynamic properties are calculated from the grand partition function. The results are compared with Wertheim close-quote s renormalization perturbation theory. Deviations between theory and simulation results for the coexistence envelope are near 2% for the lower dipole moment and 10% for the higher dipole moment we studied. copyright 1997 American Institute of Physics

  5. Quantum master equation method based on the broken-symmetry time-dependent density functional theory: application to dynamic polarizability of open-shell molecular systems.

    Science.gov (United States)

    Kishi, Ryohei; Nakano, Masayoshi

    2011-04-21

    A novel method for the calculation of the dynamic polarizability (α) of open-shell molecular systems is developed based on the quantum master equation combined with the broken-symmetry (BS) time-dependent density functional theory within the Tamm-Dancoff approximation, referred to as the BS-DFTQME method. We investigate the dynamic α density distribution obtained from BS-DFTQME calculations in order to analyze the spatial contributions of electrons to the field-induced polarization and clarify the contributions of the frontier orbital pair to α and its density. To demonstrate the performance of this method, we examine the real part of dynamic α of singlet 1,3-dipole systems having a variety of diradical characters (y). The frequency dispersion of α, in particular in the resonant region, is shown to strongly depend on the exchange-correlation functional as well as on the diradical character. Under sufficiently off-resonant condition, the dynamic α is found to decrease with increasing y and/or the fraction of Hartree-Fock exchange in the exchange-correlation functional, which enhances the spin polarization, due to the decrease in the delocalization effects of π-diradical electrons in the frontier orbital pair. The BS-DFTQME method with the BHandHLYP exchange-correlation functional also turns out to semiquantitatively reproduce the α spectra calculated by a strongly correlated ab initio molecular orbital method, i.e., the spin-unrestricted coupled-cluster singles and doubles.

  6. Pion polarizabilities measurement at COMPASS

    CERN Document Server

    Guskov, Alexey

    2008-01-01

    The electromagnetic structure of pions is probed in $\\pi^{−} + (A,Z)\\rightarrow\\pi^{−} + (A,Z) +\\gamma$ Compton scattering in inverse kinematics (Primakoff reaction) and described by the electric $(\\bar{\\alpha_{\\pi}})$ and the magnetic $(\\bar{\\beta_{\\pi}})$ polarizabilities that depend on the rigidity of pion’s internal structure as a composite particle. Values for pion polarizabilities can be extracted from the comparison of the differential cross section for scattering of pointlike pions with the measured cross section. The pion polarizability measurement was performed with $a \\pi^{−}$ beam of 190 GeV. The high beam intensity, the good spectrometer resolution, the high rate capability, the high acceptance and the possibility to use pion and muon beams, unique to the COMPASS experiment, provide the tools to measure precisely the pion polarizabilities in the Primakoff reaction. The preliminary result for pion polarizabilities under the assumption of $\\bar{\\alpha_{\\pi}} + \\bar{\\beta_{\\pi}} =$ 0 is $\\ba...

  7. Double-polarizating scanning radiometer

    International Nuclear Information System (INIS)

    Mishev, D.N.; Nazyrski, T.G.

    1986-01-01

    The double-polarizating single-channel scanning radiometer comprises the following serial connected parts: a scanning double-polarizating aerial, a block for polarization separation, a radiometer receiver, an analog-to-digit converter and an information flow forming block. The low frequency input of the radiometer receiver is connected with a control block, which is also connected with a first bus of a microprocessor, the second bus of which is connected with the A-D converter. The control input of the scanning double-polarizating aerial is connected with the first microprocessor bus. The control inputs of the block for polarization separation are linked by an electronic switch with the output of the forming block, the input of which is connected to the first input of the control block. The control inputs of the block for polarization separation are connected with the second and the third input of the information flow forming block. 2 cls

  8. Gravitational polarizability of black holes

    International Nuclear Information System (INIS)

    Damour, Thibault; Lecian, Orchidea Maria

    2009-01-01

    The gravitational polarizability properties of black holes are compared and contrasted with their electromagnetic polarizability properties. The 'shape' or 'height' multipolar Love numbers h l of a black hole are defined and computed. They are then compared to their electromagnetic analogs h l EM . The Love numbers h l give the height of the lth multipolar 'tidal bulge' raised on the horizon of a black hole by faraway masses. We also discuss the shape of the tidal bulge raised by a test-mass m, in the limit where m gets very close to the horizon.

  9. Polarizability of Fluid Droplets and the Kerr Effect on Microemulsions

    CERN Document Server

    Lisy, V

    2001-01-01

    Spheroidal fluid droplets immersed in another fluid and thermally fluctuating in the shape are considered. The polarizability of the droplet is evaluated up to the second order in the fluctuation amplitudes. The correlation functions of the polarizability tensor components are found and used to describe the polarized and depolarized scattering of light, and the Kerr effect on microemulsions. By comparison of the theoretical results with the Kerr constant measurements from the literature, we estimate the bending rigidity of the surfactant monolayer that separates the oil and water phases in droplet microemulsions.

  10. One-Photon Absorption Properties from a Hybrid Polarizable Density Embedding/Complex Polarization Propagator Approach for Polarizable Solutions

    DEFF Research Database (Denmark)

    Hršak, Dalibor; Nørby, Morten Steen; Coriani, Sonia

    2018-01-01

    We present a formulation of the polarizable density embedding (PDE) method in combination with the complex polarization propagator (CPP) method for the calculation of absorption spectra of molecules in solutions. The method is particularly useful for the calculation of near-edge X-ray absorption...... fine structure (NEXAFS) spectra. We compare the performance of PDE-CPP with the previously formulated polarizable embedding (PE)-CPP model for the calculation of the NEXAFS spectra of adenine, formamide, glycine, and adenosine triphosphate (ATP) in water at the carbon and nitrogen K-edges, as well...

  11. Electric polarizability of pions in the semirelativistic quark model; Ehlektricheskaya polyarizuemost' pionov v polurelyativistskoj kvarkovoj modeli

    Energy Technology Data Exchange (ETDEWEB)

    Maksimenko, N V [Gomel& #x27; skij Gosudarstvennyj Univ. im. F.Skoriny, Gomel (Belarus); Kuchin, S M [Filial Bryanskogo Gosudarstvennogo Univ. im. akademika I.G.Petrovskogo, Novozybkov (Russian Federation)

    2012-07-01

    In the paper the calculation is performed of the generalized and static polarizability of charged pions, which are considered as a relativistic system of two point spinor quarks with the linear interaction potential. The question of the relationship between static electricity and generalized polarizabilities of pions in the framework of this approach is studied.

  12. Polarizability of KC60: Evidence for Potassium Skating on the C60 Surface

    Science.gov (United States)

    Rayane, D.; Antoine, R.; Dugourd, Ph.; Benichou, E.; Allouche, A. R.; Aubert-Frécon, M.; Broyer, M.

    2000-02-01

    We present the first measurement of the polarizability and the permanent dipole moment of isolated KC60 molecules by molecular beam deflection technique. We have obtained a value of 2506+/-250 Å3 for the polarizability at room temperature. The addition of a potassium atom enhances by more than a factor of 20 the polarizability of a pure C60 molecule. This very high polarizability and the lack of observed permanent dipole show that the apparent polarizability of KC60 is induced by the free skating of the potassium atom on the C60 surface, resulting in a statistical orientation of the dipole. The results are interpreted with a simple model similar to the Langevin theory for paramagnetic systems.

  13. Communication: A simplified coupled-cluster Lagrangian for polarizable embedding.

    Science.gov (United States)

    Krause, Katharina; Klopper, Wim

    2016-01-28

    A simplified coupled-cluster Lagrangian, which is linear in the Lagrangian multipliers, is proposed for the coupled-cluster treatment of a quantum mechanical system in a polarizable environment. In the simplified approach, the amplitude equations are decoupled from the Lagrangian multipliers and the energy obtained from the projected coupled-cluster equation corresponds to a stationary point of the Lagrangian.

  14. Communication: A simplified coupled-cluster Lagrangian for polarizable embedding

    International Nuclear Information System (INIS)

    Krause, Katharina; Klopper, Wim

    2016-01-01

    A simplified coupled-cluster Lagrangian, which is linear in the Lagrangian multipliers, is proposed for the coupled-cluster treatment of a quantum mechanical system in a polarizable environment. In the simplified approach, the amplitude equations are decoupled from the Lagrangian multipliers and the energy obtained from the projected coupled-cluster equation corresponds to a stationary point of the Lagrangian

  15. Electro-optical parameters of bond polarizability model for aluminosilicates.

    Science.gov (United States)

    Smirnov, Konstantin S; Bougeard, Daniel; Tandon, Poonam

    2006-04-06

    Electro-optical parameters (EOPs) of bond polarizability model (BPM) for aluminosilicate structures were derived from quantum-chemical DFT calculations of molecular models. The tensor of molecular polarizability and the derivatives of the tensor with respect to the bond length are well reproduced with the BPM, and the EOPs obtained are in a fair agreement with available experimental data. The parameters derived were found to be transferable to larger molecules. This finding suggests that the procedure used can be applied to systems with partially ionic chemical bonds. The transferability of the parameters to periodic systems was tested in molecular dynamics simulation of the polarized Raman spectra of alpha-quartz. It appeared that the molecular Si-O bond EOPs failed to reproduce the intensity of peaks in the spectra. This limitation is due to large values of the longitudinal components of the bond polarizability and its derivative found in the molecular calculations as compared to those obtained from periodic DFT calculations of crystalline silica polymorphs by Umari et al. (Phys. Rev. B 2001, 63, 094305). It is supposed that the electric field of the solid is responsible for the difference of the parameters. Nevertheless, the EOPs obtained can be used as an initial set of parameters for calculations of polarizability related characteristics of relevant systems in the framework of BPM.

  16. Metal-organic materials (MOMs) for adsorption of polarizable gases and methods of using MOMs

    Science.gov (United States)

    Zaworotko, Michael; Mohamed, Mona H.; Elsaidi, Sameh

    2017-06-14

    Embodiments of the present disclosure provide for multi-component metal-organic materials (MOMs), systems including the MOM, systems for separating components in a gas, methods of separating polarizable gases from a gas mixture, and the like.

  17. Drinking Water Distribution Systems

    Science.gov (United States)

    Learn about an overview of drinking water distribution systems, the factors that degrade water quality in the distribution system, assessments of risk, future research about these risks, and how to reduce cross-connection control risk.

  18. Water Fluoridation Reporting System (Public Water Systems)

    Data.gov (United States)

    U.S. Department of Health & Human Services — The Water Fluoridation Reporting System (WFRS) has been developed to provide tools to assist states in managing fluoridation programs. WFRS is designed to track all...

  19. Computational analysis of electronic polarizabilities in Thomas ...

    African Journals Online (AJOL)

    The electric polarizability,α, of a molecule is a measure of its ability to respond to an electric field and acquire an electric dipole moment, μ. The electric polarizability, α has been calculated for several ions and atoms by obtaining the perturbation of wave functions by an external field from a numerical solution of differential ...

  20. Microscopic evaluation of the nuclear dipole polarizability

    Energy Technology Data Exchange (ETDEWEB)

    Lipparini, E; Orlandini, G; Stringari, S; Traini, M [Trento Univ. (Italy). Dept. di Matematica e Fisica

    1977-12-01

    The dipole polarizability sum rule has been evaluated by means of a restricted Hartree-Fock approach. The method leads to a simple and analytical expression for the dipole polarizability. Explicit calculations have been performed in /sup 16/O and /sup 40/Ca with different types of interaction.

  1. Excited States in Solution through Polarizable Embedding

    DEFF Research Database (Denmark)

    Olsen, Jógvan Magnus; Aidas, Kestutis; Kongsted, Jacob

    2010-01-01

    mechanical calculation. The polarizable embedding potential is described by an atomistic representation including terms up to localized octupoles and anisotropic polarizabilities. It is generally applicable to any quantum chemical description but is here implemented for the case of Kohn−Sham density...

  2. Static and dynamic polarizabilities of Na- within a variationally stable coupled-channel hyperspherical method

    International Nuclear Information System (INIS)

    Masili, Mauro; Groote, J.J. de

    2004-01-01

    Using a model potential representation combined with a variationally stable method, we present a precise calculation of the electric dipole polarizabilities of the sodium negative ion (Na - ). The effective two-electron eigensolutions for Na - are obtained from a hyperspherical coupled-channel calculation. This approach allows efficient error control and insight into the system's properties through one-dimensional potential curves. Our result of 1018.3 a.u. for the static dipole polarizability is in agreement with previous calculations and supports our results for the dynamic polarizability, which has scarcely been investigated hitherto

  3. Shining light on polarizable dark particles

    Energy Technology Data Exchange (ETDEWEB)

    Fichet, Sylvain [ICTP South American Institute for Fundamental Research, Instituto de Fisica Teorica, Sao Paulo State University,Rua Dr. Bento Teobaldo Ferraz 271, Bloco 2, Barra Funda (Brazil)

    2017-04-14

    We investigate the possibilities of searching for a self-conjugate polarizable particle in the self-interactions of light. We first observe that polarizability can arise either from the exchange of mediator states or as a consequence of the inner structure of the particle. To exemplify this second possibility we calculate the polarizability of a neutral bosonic open string, and find it is described only by dimension-8 operators. Focussing on the spin-0 case, we calculate the light-by-light scattering amplitudes induced by the dimension-6 and 8 polarizability operators. Performing a simulation of exclusive diphoton production with proton tagging at the LHC, we find that the imprint of the polarizable dark particle can be potentially detected at 5σ significance for mass and cutoff reaching values above the TeV scale, for √s=13 TeV and 300 fb{sup −1} of integrated luminosity. If the polarizable dark particle is stable, it can be a dark matter candidate, in which case we argue this exclusive diphoton search may complement the existing LHC searches for polarizable dark matter.

  4. Cooled Water Production System,

    Science.gov (United States)

    The invention refers to the field of air conditioning and regards an apparatus for obtaining cooled water . The purpose of the invention is to develop...such a system for obtaining cooled water which would permit the maximum use of the cooling effect of the water -cooling tower.

  5. Electric dipole polarizability from first principles calculations

    International Nuclear Information System (INIS)

    Miorelli, M.; University of British Columbia, Vancouver, BC; Bacca, S.; University of Manitoba; Barnea, N.

    2016-01-01

    The electric dipole polarizability quantifies the low-energy behavior of the dipole strength and is related to critical observables such as the radii of the proton and neutron distributions. Its computation is challenging because most of the dipole strength lies in the scattering continuum. In our paper we combine integral transforms with the coupled-cluster method and compute the dipole polarizability using bound-state techniques. Furthermore, employing different interactions from chiral effective field theory, we confirm the strong correlation between the dipole polarizability and the charge radius, and study its dependence on three-nucleon forces. Finally, we find good agreement with data for the 4 He, 40 Ca, and 16 O nuclei, and predict the dipole polarizability for the rare nucleus 22 O.

  6. Enhanced polarizability of aromatic molecules placed in the vicinity of silver clusters

    International Nuclear Information System (INIS)

    Mayer, A; Schatz, G C

    2009-01-01

    We use a charge-dipole interaction model to study the polarizability of aromatic molecules that are placed between two silver clusters. In particular we examine the enhancement in polarizability induced by the clusters at plasmon-like resonant frequencies of the cluster-molecule-cluster system. The model used for these simulations relies on representation of the atoms by both a net electric charge and a dipole. By relating the time variation of the atomic charges to the currents that flow through the bonds of the structures considered, a least-action principle can be formulated that enables the atomic charges and dipoles to be determined. We consider benzene, naphthalene and anthracene for this study, comparing the polarizability of these aromatic molecules when placed in the middle between two Ag 120 clusters, with their polarizability as isolated molecules. We find that the polarizability of these molecules is enhanced by the clusters, and this increases the electromagnetic coupling between the two clusters. This results in significant red-shifting (by up to 0.8 eV) of the lowest energy optical transition in the cluster-molecule-cluster system compared to plasmon-like excitation in the cluster-cluster system. The resulting resonant polarizability enhancement leads to an electromagnetic enhancement in surface-enhanced Raman scattering of over 10 6 .

  7. Cooling water distribution system

    Science.gov (United States)

    Orr, Richard

    1994-01-01

    A passive containment cooling system for a nuclear reactor containment vessel. Disclosed is a cooling water distribution system for introducing cooling water by gravity uniformly over the outer surface of a steel containment vessel using an interconnected series of radial guide elements, a plurality of circumferential collector elements and collector boxes to collect and feed the cooling water into distribution channels extending along the curved surface of the steel containment vessel. The cooling water is uniformly distributed over the curved surface by a plurality of weirs in the distribution channels.

  8. Analytical transition-matrix treatment of electric multipole polarizabilities of hydrogen-like atoms

    International Nuclear Information System (INIS)

    Kharchenko, V.F.

    2015-01-01

    The direct transition-matrix approach to the description of the electric polarization of the quantum bound system of particles is used to determine the electric multipole polarizabilities of the hydrogen-like atoms. It is shown that in the case of the bound system formed by the Coulomb interaction the corresponding inhomogeneous integral equation determining an off-shell scattering function, which consistently describes virtual multiple scattering, can be solved exactly analytically for all electric multipole polarizabilities. Our method allows to reproduce the known Dalgarno–Lewis formula for electric multipole polarizabilities of the hydrogen atom in the ground state and can also be applied to determine the polarizability of the atom in excited bound states. - Highlights: • A new description for electric polarization of hydrogen-like atoms. • Expression for multipole polarizabilities in terms of off-shell scattering functions. • Derivation of integral equation determining the off-shell scattering function. • Rigorous analytic solving the integral equations both for ground and excited states. • Study of contributions of virtual multiple scattering to electric polarizabilities

  9. Dynamic polarizability of a complex atom in strong laser fields

    International Nuclear Information System (INIS)

    Rapoport, L.P.; Klinskikh, A.F.; Mordvinov, V.V.

    1997-01-01

    An asymptotic expansion of the dynamic polarizability of a complex atom in a strong circularly polarized light field is found for the case of high frequencies. The self-consistent approximation of the Hartree-Fock type for the ''atom+field'' system is developed, within the framework of which a numerical calculation of the dynamic polarizability of Ne, Kr, and Ar atoms in a strong radiation field is performed. The strong field effect is shown to manifest itself not only in a change of the energy spectrum and the character of behavior of the wave functions of atomic electrons, but also in a modification of the one-electron self-consistent potential for the atom in the field

  10. Cooling water injection system

    International Nuclear Information System (INIS)

    Inai, Nobuhiko.

    1989-01-01

    In a BWR type reactor, ECCS system is constituted as a so-called stand-by system which is not used during usual operation and there is a significant discontinuity in relation with the usual system. It is extremely important that ECCS operates upon occurrence of accidents just as specified. In view of the above in the present invention, the stand-by system is disposed along the same line with the usual system. That is, a driving water supply pump for supplying driving water to a jet pump is driven by a driving mechanism. The driving mechanism drives continuously the driving water supply pump in a case if an expected accident such as loss of the function of the water supply pump, as well as during normal operation. That is, all of the water supply pump, jet pump, driving water supply pump and driving mechanism therefor are caused to operate also during normal operation. The operation of them are not initiated upon accident. Thus, the cooling water injection system can perform at high reliability to remarkably improve the plant safety. (K.M.)

  11. Electric field enhanced hydrogen storage on polarizable materials substrates

    Science.gov (United States)

    Zhou, J.; Wang, Q.; Sun, Q.; Jena, P.; Chen, X. S.

    2010-01-01

    Using density functional theory, we show that an applied electric field can substantially improve the hydrogen storage properties of polarizable substrates. This new concept is demonstrated by adsorbing a layer of hydrogen molecules on a number of nanomaterials. When one layer of H2 molecules is adsorbed on a BN sheet, the binding energy per H2 molecule increases from 0.03 eV/H2 in the field-free case to 0.14 eV/H2 in the presence of an electric field of 0.045 a.u. The corresponding gravimetric density of 7.5 wt% is consistent with the 6 wt% system target set by Department of Energy for 2010. The strength of the electric field can be reduced if the substrate is more polarizable. For example, a hydrogen adsorption energy of 0.14 eV/H2 can be achieved by applying an electric field of 0.03 a.u. on an AlN substrate, 0.006 a.u. on a silsesquioxane molecule, and 0.007 a.u. on a silsesquioxane sheet. Thus, application of an electric field to a polarizable substrate provides a novel way to store hydrogen; once the applied electric field is removed, the stored H2 molecules can be easily released, thus making storage reversible with fast kinetics. In addition, we show that materials with rich low-coordinated nonmetal anions are highly polarizable and can serve as a guide in the design of new hydrogen storage materials. PMID:20133647

  12. Water quality diagnosis system

    International Nuclear Information System (INIS)

    Nagase, Makoto; Asakura, Yamato; Sakagami, Masaharu

    1989-01-01

    By using a model representing a relationship between the water quality parameter and the dose rate in primary coolant circuits of a water cooled reactor, forecasting for the feature dose rate and abnormality diagnosis for the water quality are conducted. The analysis model for forecasting the reactor water activity or the dose rate receives, as the input, estimated curves for the forecast Fe, Ni, Co concentration in feedwater or reactor water pH, etc. from the water quality data in the post and forecasts the future radioactivity or dose rate in the reactor water. By comparing the result of the forecast and the setting value such as an aimed value, it can be seen whether the water quality at present or estimated to be changed is satisfactory or not. If the quality is not satisfactory, it is possible to take an early countermeasure. Accordingly, the reactor water activity and the dose rate can be kept low. Further, the basic system constitution, diagnosis algorithm, indication, etc. are identical between BWR and PWR reactors, except for only the difference in the mass balance. (K.M.)

  13. Prototype water reuse system

    Science.gov (United States)

    Lucchetti, G.; Gray, G.A.

    1988-01-01

    A small-scale water reuse system (150 L/min) was developed to create an environment for observing fish under a variety of temperature regimes. Key concerns of disease control, water quality, temperature control, and efficiency and case of operation were addressed. Northern squawfish (Ptychocheilus oregonensis) were held at loading densities ranging from 0.11 to 0.97 kg/L per minute and at temperatures from 10 to 20°C for 6 months with no disease problems or degradation ofwater quality in the system. The system required little maintenance during 2 years of operation.

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

    International Nuclear Information System (INIS)

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

    2004-01-01

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

  15. Fabricating off-diagonal components of frequency-dependent linear and nonlinear polarizabilities of doped quantum dots by Gaussian white noise

    International Nuclear Information System (INIS)

    Saha, Surajit; Ganguly, Jayanta; Ghosh, Manas

    2015-01-01

    We make a rigorous exploration of the profiles of off-diagonal components of frequency-dependent linear (α xy , α yx ), first nonlinear (β xyy , β yxx ), and second nonlinear (γ xxyy , γ yyxx ) polarizabilities of quantum dots driven by Gaussian white noise. The quantum dot is doped with repulsive Gaussian impurity. Noise has been applied additively and multiplicatively to the system. An external oscillatory electric field has also been applied to the system. Gradual variations of external frequency, dopant location, and noise strength give rise to interesting features of polarizability components. The observations reveal intricate interplay between noise strength and dopant location which designs the polarizability profiles. Moreover, the mode of application of noise also modulates the polarizability components. Interestingly, in case of additive noise the noise strength has no role on polarizabilities whereas multiplicative noise invites greater delicacy in them. The said interplay provides a rather involved framework to attain stable, enhanced, and often maximized output of linear and nonlinear polarizabilities. - Highlights: • Linear and nonlinear polarizabilities of quantum dot are studied. • The polarizability components are off-diagonal and frequency-dependent. • Quantum dot is doped with a repulsive impurity. • Doped system is subject to Gaussian white noise. • Mode of noise application affects polarizabilities

  16. Polarizable Embedded RI-CC2 Method for Two-Photon Absorption Calculations

    DEFF Research Database (Denmark)

    Hršak, Dalibor; Khah, Alireza Marefat; Christiansen, Ove

    2015-01-01

    We present a novel polarizable embedded resolution-of-identity coupled cluster singles and approximate doubles (PERI-CC2) method for calculation of two-photon absorption (TPA) spectra of large molecular systems. The method was benchmarked for three types of systems: a water-solvated molecule...... of formamide, a uracil molecule in aqueous solution, and a set of mutants of the channelrhodopsin (ChR) protein. The first test case shows that the PERI-CC2 method is in excellent agreement with the PE-CC2 method and in good agreement with the PE-CCSD method. The uracil test case indicates that the effects...... of hydrogen bonding on the TPA of a chromophore with the nearest environment is well-described with the PERI-CC2 method. Finally, the ChR calculation shows that the PERI-CC2 method is well-suited and efficient for calculations on proteins with medium-sized chromophores....

  17. Water Purification Systems

    Science.gov (United States)

    1994-01-01

    Clearwater Pool Technologies employs NASA-developed silver/copper ionization to purify turtle and dolphin tanks, cooling towers, spas, water recycling systems, etc. The pool purifier consists of a microcomputer to monitor water conditions, a pair of metallic electrodes, and a rheostat controller. Ions are generated by passing a low voltage current through the electrodes; the silver ions kill the bacteria, and the copper ions kill algae. This technology has found broad application because it offers an alternative to chemical disinfectants. It was originally developed to purify water on Apollo spacecraft. Caribbean Clear has been using NASA's silver ionization technology for water purification for more than a decade. Two new products incorporate advancements of the basic technology. One is the AquaKing, a system designed for areas with no source of acceptable drinking water. Another is the Caribbean Clear Controller, designed for commercial pool and water park applications where sanitizing is combined with feedback control of pH and an oxidizer, chlorine or bromine. The technology was originally developed to purify water on Apollo spacecraft.

  18. Charged pions polarizability measurement at COMPASS

    CERN Document Server

    Guskov, A

    2010-01-01

    The pion electromagnetic structure can be probed in $\\pi^{−}+(A,Z)\\rightarrow\\pi^{-}+(A,Z)+\\gamma$ Compton scattering in inverse kinematics (Primakoff reaction) and described by the electric $(\\alpha_{\\pi})$ and the magnetic $(\\beta_{\\pi})$ polarizabilities that depend on the rigidity of pion’s internal structure as a composite particle. Values for pion polarizabilities can be extracted from the comparison of the differential cross section for scattering of point-like pions with the measured cross section. The opportunity to measure pion polarizability via the Primakoff reaction at the COMPASS experiment was studied with $a$ $\\pi^{-}$ beam of 190 GeV during pilot run 2004. The obtained results were used for preparation of the new data taking which was performed in 2009.

  19. Water electrolysis system

    International Nuclear Information System (INIS)

    Mizoguchi, Tadao; Ikehara, Masahisa; Kataoka, Noboru; Ueno, Syuichi; Ishikawa, Nobuhide.

    1996-01-01

    Nissho Iwai Co. and Ebara Co. received an order for hydrogen and oxygen generating system (water electrolysis system) to be installed at Tokai-2 power station of The Japan Atomic Power Company, following the previous order at Tsuruga-1 where the gas injection from FY1996 is planned. Hydrogen gas generated by the system will be injected to coolant of boiling water reactors to improve corrosive environment. The system is being offered by a tripartite party, Nissho Iwai, Ebara, and Norsk Hydro Electrolysers of Norway (NHEL). NHEL provides a electrolyser unit, as a core of the system. Ebara provides procurement, installation, and inspection as well as total engineering work, under the basic design by NHEL which has over 60 years-experience in this field. (author)

  20. Hadron polarizability data analysis: GoAT

    Energy Technology Data Exchange (ETDEWEB)

    Stegen, H., E-mail: hkstegen@mta.ca; Hornidge, D. [Mount Allison University, Sackville (Canada); Collicott, C. [Dalhousie University, Halifax (Canada); Martel, P. [Mount Allison University, Sackville (Canada); Johannes Gutenberg University, Mainz (Germany); Ott, P. [Johannes Gutenberg University, Mainz (Germany)

    2015-12-31

    The A2 Collaboration at the Institute for Nuclear Physics in Mainz, Germany, is working towards determining the polarizabilities of hadrons from nonperturbative quantum chromodynamics through Compton scattering experiments at low energies. The asymmetry observables are directly related to the scalar and spin polarizabilities of the hadrons. Online analysis software, which will give real-time feedback on asymmetries, efficiencies, energies, and angle distributions, has been developed. The new software is a big improvement over the existing online code and will greatly develop the quality of the acquired data.

  1. Hadron polarizability data analysis: GoAT

    Science.gov (United States)

    Stegen, H.; Collicott, C.; Hornidge, D.; Martel, P.; Ott, P.

    2015-12-01

    The A2 Collaboration at the Institute for Nuclear Physics in Mainz, Germany, is working towards determining the polarizabilities of hadrons from nonperturbative quantum chromodynamics through Compton scattering experiments at low energies. The asymmetry observables are directly related to the scalar and spin polarizabilities of the hadrons. Online analysis software, which will give real-time feedback on asymmetries, efficiencies, energies, and angle distributions, has been developed. The new software is a big improvement over the existing online code and will greatly develop the quality of the acquired data.

  2. Quantum mechanical determination of atomic polarizabilities of ionic liquids.

    Science.gov (United States)

    Heid, Esther; Szabadi, András; Schröder, Christian

    2018-04-25

    The distribution of a molecule's polarizability to individual atomic sites is inevitable to develop accurate polarizable force fields. We present the direct quantum mechanical calculation of atomic polarizabilities of 27 common ionic liquids. The method is superior to previously published distribution routines based on large databases of the molecular polarizability, and enables the correct description of any ionic liquid and its peculiarities within the quantum mechanical framework.

  3. On the polarizability dyadics of electrically small, convex objects

    Science.gov (United States)

    Lakhtakia, Akhlesh

    1993-11-01

    This communication on the polarizability dyadics of electrically small objects of convex shapes has been prompted by a recent paper published by Sihvola and Lindell on the polarizability dyadic of an electrically gyrotropic sphere. A mini-review of recent work on polarizability dyadics is appended.

  4. Free energy simulations with the AMOEBA polarizable force field and metadynamics on GPU platform.

    Science.gov (United States)

    Peng, Xiangda; Zhang, Yuebin; Chu, Huiying; Li, Guohui

    2016-03-05

    The free energy calculation library PLUMED has been incorporated into the OpenMM simulation toolkit, with the purpose to perform enhanced sampling MD simulations using the AMOEBA polarizable force field on GPU platform. Two examples, (I) the free energy profile of water pair separation (II) alanine dipeptide dihedral angle free energy surface in explicit solvent, are provided here to demonstrate the accuracy and efficiency of our implementation. The converged free energy profiles could be obtained within an affordable MD simulation time when the AMOEBA polarizable force field is employed. Moreover, the free energy surfaces estimated using the AMOEBA polarizable force field are in agreement with those calculated from experimental data and ab initio methods. Hence, the implementation in this work is reliable and would be utilized to study more complicated biological phenomena in both an accurate and efficient way. © 2015 Wiley Periodicals, Inc. © 2015 Wiley Periodicals, Inc.

  5. Pion polarizability in a chiral quark model

    International Nuclear Information System (INIS)

    Ebert, D.; Volkov, M.K.

    1981-01-01

    The pion polarizability is calculated in a chiral meson-quark model at the one-loop level. The results are in complete agreement with earlier ones obtained within a chiral meson-baryon theory. A critical discussion of a recent paper by Llanta and Tarrach is given. (orig.)

  6. Pion polarizability in a chiral quark model

    International Nuclear Information System (INIS)

    Volkov, M.K.; Ehbert, D.

    1980-01-01

    The pion polarizability is calculated in a chiral meson-quark model at the one-loop level. The results are in complete agreement with earlier ones obtained within a chiral meson-baryon theory. A critical discussion of a recent paper by Lanta and Tarrach is given. The results of the paper give evidence to the nonlinear chiral Lagrangian favour

  7. Pion polarizability in a chiral quark model

    International Nuclear Information System (INIS)

    Volkov, M.K.; Ehbert, D.

    1981-01-01

    The pion polarizability is calculated in a chiral meson- quark model at the one-loop level. The results are in complete agreement with earlier ones obtained within a chiral meson-baryon theory. A critical discussion of a recent paper by Llanta and Tarrach is given [ru

  8. Pion polarizability in a chiral quark model

    International Nuclear Information System (INIS)

    Volkov, M.K.; Ebert, D.

    1981-01-01

    It is shown that the pion polarizability calculated in a chiral model with quark loops agrees exactly with the analogous quantity found in a chiral meson-baryon model. The results of a paper by Llanta and Tarrach are discussed critically

  9. The polarizable embedding coupled cluster method

    DEFF Research Database (Denmark)

    Sneskov, Kristian; Schwabe, Tobias; Kongsted, Jacob

    2011-01-01

    We formulate a new combined quantum mechanics/molecular mechanics (QM/MM) method based on a self-consistent polarizable embedding (PE) scheme. For the description of the QM region, we apply the popular coupled cluster (CC) method detailing the inclusion of electrostatic and polarization effects...

  10. Hadron electric polarizability from lattice QCD

    Science.gov (United States)

    Alexandru, Andrei

    2017-09-01

    Electromagnetic polarizabilities are important parameters for hadron structure, describing the response of the charge and current distributions inside the hadron to an external electromagnetic field. For most hadrons these quantities are poorly constrained experimentally since they can only be measured indirectly. Lattice QCD can be used to compute these quantities directly in terms of quark and gluons degrees of freedom, using the background field method. We present results for the neutron electric polarizability for two different quark masses, light enough to connect to chiral perturbation theory. These are currently the lightest quark masses used in polarizability studies. For each pion mass we compute the polarizability at four different volumes and perform an infinite volume extrapolation. We also discuss the effect of turning on the coupling between the background field and the sea quarks. A.A. is supported in part by the National Science Foundation CAREER Grant PHY-1151648 and by U.S. DOE Grant No. DE-FG02-95ER40907.

  11. The axial polarizability of nucleons and nuclei

    International Nuclear Information System (INIS)

    Ericson, M.; Figureau, A.

    1981-02-01

    The part of the static nuclear axial polarizability arising from the nucleonic excitations is derived from the low energy expansion of the πN amplitude. It is shown that the contribution of the Δ intermediate state, though dominant, does not saturate the nucleonic response. A similar effect, though more pronounced, is known to occur for the magnetic susceptibility

  12. Polarizable Density Embedding Coupled Cluster Method

    DEFF Research Database (Denmark)

    Hršak, Dalibor; Olsen, Jógvan Magnus Haugaard; Kongsted, Jacob

    2018-01-01

    by an embedding potential consisting of a set of fragment densities obtained from calculations on isolated fragments with a quantum-chemistry method such as Hartree-Fock (HF) or Kohn-Sham density functional theory (KS-DFT) and dressed with a set of atom-centered anisotropic dipole-dipole polarizabilities...

  13. K$_{-}$ and K$_{-}$ polarizability from kaonic atoms

    CERN Document Server

    Backenstoss, Gerhard; Bergström, I; Bunaciu, T; Egger, J; Hagelberg, R; Hultberg, S; Koch, H; Lynen, Y; Ritter, H G; Schwitter, A; Tauscher, L

    1973-01-01

    The K/sup -/ mass was determined from kaonic atomic X-rays from Au and Ba to be 493.691+or-0.040 MeV. An upper limit for the polarizability of the K/sup -/ was found to be 0.020 fm/sup 3/ at 90% confidence. (18 refs).

  14. Polarizability tensor and Kramers-Heisenberg induction

    NARCIS (Netherlands)

    Wijers, Christianus M.J.

    2004-01-01

    A general expression for the semiclassical, nonrelativistic linear polarizability of an arbitrary volume element V has been derived in the long wavelength approximation. The derivation starts from the expectation value of the dipole strength, as in the original Kramers-Heisenberg paper about optical

  15. Dinamical polarizability of highly excited hydrogen-like states

    International Nuclear Information System (INIS)

    Delone, N.B.; Krajnov, V.P.

    1982-01-01

    Analytic expressions are derived for the dynamic polarizability of highly excited hydrogen-like atomic states. It is shown that in the composite matrix element which determines the dynamic polarizability there is a strong compensation of the terms as a result of which the resulting magnitude of the dynamic polarizability is quasiclasically small compared to the individual terms of the composite matrix. It is concluded that the resonance behaviour of the dynamic polarizability of highly excited states differs significantly from the resonance behaviour of the polarizability for the ground and low-lying atomic states. The static limit and high-frequency limit of on electromagnetic field are considered

  16. Static dipole polarizabilities of Scn (n ≤ 15) clusters

    International Nuclear Information System (INIS)

    Xi-Bo, Li; Jiang-Shan, Luo; Wei-Dong, Wu; Yong-Jian, Tang; Hong-Yan, Wang; Yun-Dong, Guo

    2009-01-01

    The static dipole polarizabilities of scandium clusters with up to 15 atoms are determined by using the numerically finite field method in the framework of density functional theory. The electronic effects on the polarizabilities are investigated for the scandium clusters. We examine a large highest occupied molecular orbital — the lowest occupied molecular orbital (HOMO–LUMO) gap of a scandium cluster usually corresponds to a large dipole moment. The static polarizability per atom decreases slowly and exhibits local minimum with increasing cluster size. The polarizability anisotropy and the ratio of mean static polarizability to the HOMO–LUMO gap can also reflect the cluster stability. The polarizability of the scandium cluster is partially related to the HOMO–LUMO gap and is also dependent on geometrical characteristics. A strong correlation between the polarizability and ionization energy is observed. (atomic and molecular physics)

  17. Collision-induced polarizabilities of inert gas atoms

    International Nuclear Information System (INIS)

    Clarke, K.L.; Madden, P.A.; Buckingham, A.D.

    1978-01-01

    The use of polarizability densities to calculate collision-induced polarizabilities is investigated. One method for computing polarizabilities of inert gas diatoms employs atomic polarizability densities from finite-field Hartree-Fock calculations, together with classical equations for the polarization of dielectrics. It is shown that this model gives inaccurate values for both the local fields and the local response to non-uniform fields. An alternative method incorporating the same physical effects is used to compute the pair polarizabilities to first order in the interatomic interaction. To first order the pair contribution to the trace of the polarizability is negative at short range. The calculated anisotropy does not differ significantly from the DID value, whereas the polarizability density calculation gives a substantial reduction in the anisotropy. (author)

  18. Public Water Supply Systems (PWS)

    Data.gov (United States)

    Kansas Data Access and Support Center — This dataset includes boundaries for most public water supply systems (PWS) in Kansas (525 municipalities, 289 rural water districts and 13 public wholesale water...

  19. Solvent Boundary Potentials for Hybrid QM/MM Computations Using Classical Drude Oscillators: A Fully Polarizable Model.

    Science.gov (United States)

    Boulanger, Eliot; Thiel, Walter

    2012-11-13

    Accurate quantum mechanical/molecular mechanical (QM/MM) treatments should account for MM polarization and properly include long-range electrostatic interactions. We report on a development that covers both these aspects. Our approach combines the classical Drude oscillator (DO) model for the electronic polarizability of the MM atoms with the generalized solvent boundary Potential (GSBP) and the solvated macromolecule boundary potential (SMBP). These boundary potentials (BP) are designed to capture the long-range effects of the outer region of a large system on its interior. They employ a finite difference approximation to the Poisson-Boltzmann equation for computing electrostatic interactions and take into account outer-region bulk solvent through a polarizable dielectric continuum (PDC). This approach thus leads to fully polarizable three-layer QM/MM-DO/BP methods. As the mutual responses of each of the subsystems have to be taken into account, we propose efficient schemes to converge the polarization of each layer simultaneously. For molecular dynamics (MD) simulations using GSBP, this is achieved by considering the MM polarizable model as a dynamical degree of freedom, and hence contributions from the boundary potential can be evaluated for a frozen state of polarization at every time step. For geometry optimizations using SMBP, we propose a dual self-consistent field approach for relaxing the Drude oscillators to their ideal positions and converging the QM wave function with the proper boundary potential. The chosen coupling schemes are evaluated with a test system consisting of a glycine molecule in a water ball. Both boundary potentials are capable of properly reproducing the gradients at the inner-region atoms and the Drude oscillators. We show that the effect of the Drude oscillators must be included in all terms of the boundary potentials to obtain accurate results and that the use of a high dielectric constant for the PDC does not lead to a polarization

  20. Optimization and transferability of non-electrostatic repulsion in the polarizable density embedding model

    DEFF Research Database (Denmark)

    Hrsak, Dalibor; Olsen, Jógvan Magnus Haugaard; Kongsted, Jacob

    2017-01-01

    Embedding techniques in combination with response theory represent a successful approach to calculate molecular properties and excited states in large molecular systems such as solutions and proteins. Recently, the polarizable embedding model has been extended by introducing explicit electronic...... densities of the molecules in the nearest environment, resulting in the polarizable density embedding (PDE) model. This improvement provides a better description of the intermolecular interactions at short distances. However, the electronic densities of the environment molecules are calculated in isolation...... interaction energies calculated on the basis of full quantum-mechanical calculations. The obtained optimal factors are used in PDE calculations of various ground- and excited-state properties of molecules embedded in solvents described as polarizable environments. © 2017 Wiley Periodicals, Inc....

  1. Site specific atomic polarizabilities in endohedral fullerenes and carbon onions

    Energy Technology Data Exchange (ETDEWEB)

    Zope, Rajendra R., E-mail: rzope@utep.edu; Baruah, Tunna [Department of Physics, The University of Texas at El Paso, El Paso, Texas 79958 (United States); Computational Science Program, The University of Texas at El Paso, El Paso, Texas 79958 (United States); Bhusal, Shusil; Basurto, Luis [Department of Physics, The University of Texas at El Paso, El Paso, Texas 79958 (United States); Jackson, Koblar [Physics Department and Science of Advanced Materials Ph.D. Program, Central Michigan University, Mt. Pleasant, Michigan 48859 (United States)

    2015-08-28

    We investigate the polarizability of trimetallic nitride endohedral fullerenes by partitioning the total polarizability into site specific components. This analysis indicates that the polarizability of the endohedral fullerene is essentially due to the outer fullerene cage and has insignificant contribution from the encapsulated unit. Thus, the outer fullerene cages effectively shield the encapsulated clusters and behave like Faraday cages. The polarizability of endohedral fullerenes is slightly smaller than the polarizability of the corresponding bare carbon fullerenes. The application of the site specific polarizabilities to C{sub 60}@C{sub 240} and C{sub 60}@C{sub 180} onions shows that, compared to the polarizability of isolated C{sub 60} fullerene, the encapsulation of the C{sub 60} in C{sub 240} and C{sub 180} fullerenes reduces its polarizability by 75% and 83%, respectively. The differences in the polarizability of C{sub 60} in the two onions is a result of differences in the bonding (intershell electron transfer), fullerene shell relaxations, and intershell separations. The site specific analysis further shows that the outer atoms in a fullerene shell contribute most to the fullerene polarizability.

  2. Site specific atomic polarizabilities in endohedral fullerenes and carbon onions

    International Nuclear Information System (INIS)

    Zope, Rajendra R.; Baruah, Tunna; Bhusal, Shusil; Basurto, Luis; Jackson, Koblar

    2015-01-01

    We investigate the polarizability of trimetallic nitride endohedral fullerenes by partitioning the total polarizability into site specific components. This analysis indicates that the polarizability of the endohedral fullerene is essentially due to the outer fullerene cage and has insignificant contribution from the encapsulated unit. Thus, the outer fullerene cages effectively shield the encapsulated clusters and behave like Faraday cages. The polarizability of endohedral fullerenes is slightly smaller than the polarizability of the corresponding bare carbon fullerenes. The application of the site specific polarizabilities to C 60 @C 240 and C 60 @C 180 onions shows that, compared to the polarizability of isolated C 60 fullerene, the encapsulation of the C 60 in C 240 and C 180 fullerenes reduces its polarizability by 75% and 83%, respectively. The differences in the polarizability of C 60 in the two onions is a result of differences in the bonding (intershell electron transfer), fullerene shell relaxations, and intershell separations. The site specific analysis further shows that the outer atoms in a fullerene shell contribute most to the fullerene polarizability

  3. Site specific atomic polarizabilities in endohedral fullerenes and carbon onions

    Science.gov (United States)

    Zope, Rajendra R.; Bhusal, Shusil; Basurto, Luis; Baruah, Tunna; Jackson, Koblar

    2015-08-01

    We investigate the polarizability of trimetallic nitride endohedral fullerenes by partitioning the total polarizability into site specific components. This analysis indicates that the polarizability of the endohedral fullerene is essentially due to the outer fullerene cage and has insignificant contribution from the encapsulated unit. Thus, the outer fullerene cages effectively shield the encapsulated clusters and behave like Faraday cages. The polarizability of endohedral fullerenes is slightly smaller than the polarizability of the corresponding bare carbon fullerenes. The application of the site specific polarizabilities to C60@C240 and C60@C180 onions shows that, compared to the polarizability of isolated C60 fullerene, the encapsulation of the C60 in C240 and C180 fullerenes reduces its polarizability by 75% and 83%, respectively. The differences in the polarizability of C60 in the two onions is a result of differences in the bonding (intershell electron transfer), fullerene shell relaxations, and intershell separations. The site specific analysis further shows that the outer atoms in a fullerene shell contribute most to the fullerene polarizability.

  4. Polarizabilities of the beryllium clock transition

    International Nuclear Information System (INIS)

    Mitroy, J.

    2010-01-01

    The polarizabilities of the three lowest states of the beryllium atom are determined from a large basis configuration interaction calculation. The polarizabilities of the 2s 2 1 S e ground state (37.73a 0 3 ) and the 2s2p 3 P 0 o metastable state (39.04a 0 3 ) are found to be very similar in size and magnitude. This leads to an anomalously small blackbody radiation shift at 300 K of -0.018(4) Hz for the 2s 2 1 S e -2s2p 3 P 0 o clock transition. Magic wavelengths for simultaneous trapping of the ground and metastable states are also computed.

  5. Polarizability of a crystal with impurities

    International Nuclear Information System (INIS)

    Goettig, S.

    1985-09-01

    The expression for the complex frequency- and wavevector-dependent longitudinal electronic polarizability due to the presence of a weak static disorder (e.g. impurities) in a crystal with an arbitrary band structure is derived. The quantum kinetic equation in the self-consistent-field approximation is solved, expanding the one-particle density operator in powers of the screened static imperfection field and a weak perturbing electric field. The polarizability is determined by the induced electronic charge density quadratic in the imperfection field and linear in the perturbing field, averaged over the statistical distribution of imperfections. The obtained expression, which accounts properly for the collective effects in the electronic plasma, takes also into account the polar coupling of the plasma with longitudinal optical phonons. The conductivity in the optical limit (q-vector→O) is calculated, and the correspondence with one-band effective-mass approximation is established. (author)

  6. Effect of impurities on the two-dimensional electron gas polarizability

    International Nuclear Information System (INIS)

    Nkoma, J.S.

    1980-06-01

    The polarizability for a two-dimensional electron gas is calculated in the presence of impurities by a Green function formalism. This leads to a system with finite mean free path due to electrons scattering off impurities. The calculated polarizability is found to be strongly dependent on the mean free path. The main feature is the suppression of the sharp corner at wave vector 2ksub(F) for finite mean free paths, and the pure metal result is recovered for the infinite mean free path. A possible application of the results to the transport properties of semiconductor inversion layers is discussed. (author)

  7. On the dynamic polarizability of atoms

    International Nuclear Information System (INIS)

    Nuroh, K.; Zaremba, E.

    1989-04-01

    The positive frequency dependent polarizability of atoms is discussed in terms of the particle-hole polarization propagator. It is considered in the simplest approximation defined by the Bethe-Salpeter equation which includes a subset of particle-hole interactions to all orders in the Coulomb potential. Its solution is used to show the relationship between different formulations of atomic photoabsorption via the effective dipole matrix element (Fermi's 'golden rule'), the TDLDA and the reaction matrix. (author). 21 refs, 7 figs

  8. Computational Study of Geometry, Solvation Free Energy, Dipole Moment, Polarizability, Hyperpolarizability and Molecular Properties of 2-Methylimidazole

    Directory of Open Access Journals (Sweden)

    Mohammad Firoz Khan

    2016-12-01

    Full Text Available Ab initio calculations were carried out to study the geometry, solvation free energy, dipole moment, molecular electrostatic potential (MESP, Mulliken and Natural charge distribution, polarizability, hyperpolarizability, Natural Bond Orbital (NBO energetic and different molecular properties like global reactivity descriptors (chemical hardness, softness, chemical potential, electronegativity, electrophilicity index of 2-methylimidazole. B3LYP/6-31G(d,p level of theory was used to optimize the structure both in the gas phase and in solution. The solvation free energy, dipole moment and molecular properties were calculated by applying the Solvation Model on Density (SMD in four solvent systems, namely water, dimethylsulfoxide (DMSO, n-octanol and chloroform. The computed bond distances, bond angles and dihedral angles of 2-methylimidazole agreed reasonably well with the experimental data except for C(2-N(1, C(4-C(5 and N(1-H(7 bond lengths and N(1-C(5-C(4 bond angle. The solvation free energy, dipole moment, polarizability, first order hyperpolarizability, chemical potential, electronegativity and electrophilicity index of 2-methylimidazole increased on going from non-polar to polar solvents. Chemical hardness also increased with increasing polarity of the solvent and the opposite relation was found in the case of softness. These results provide better understanding of the stability and reactivity of 2-methylimidazole in different solvent systems.

  9. Electrode redox reactions with polarizable molecules

    Science.gov (United States)

    Matyushov, Dmitry V.

    2018-04-01

    A theory of redox reactions involving electron transfer between a metal electrode and a polarizable molecule in solution is formulated. Both the existence of molecular polarizability and its ability to change due to electron transfer distinguish this problem from classical theories of interfacial electrochemistry. When the polarizability is different between the oxidized and reduced states, the statistics of thermal fluctuations driving the reactant over the activation barrier becomes non-Gaussian. The problem of electron transfer is formulated as crossing of two non-parabolic free energy surfaces. An analytical solution for these free energy surfaces is provided and the activation barrier of electrode electron transfer is given in terms of two reorganization energies corresponding to the oxidized and reduced states of the molecule in solution. The new non-Gaussian theory is, therefore, based on two theory parameters in contrast to one-parameter Marcus formulation for electrode reactions. The theory, which is consistent with the Nernst equation, predicts asymmetry between the cathodic and anodic branches of the electrode current. They show different slopes at small electrode overpotentials and become curved at larger overpotentials. However, the curvature of the Tafel plot is reduced compared to the Marcus-Hush model and approaches the empirical Butler-Volmer form with different transfer coefficients for the anodic and cathodic currents.

  10. Dielectric constant of atomic fluids with variable polarizability

    OpenAIRE

    Alder, B. J.; Beers, J. C.; Strauss, H. L.; Weis, J. J.

    1980-01-01

    The Clausius-Mossotti function for the dielectric constant is expanded in terms of single atom and pair polarizabilities, leading to contributions that depend on both the trace and the anisotropy of the pair-polarizability tensor. The short-range contribution of the anisotropic part to the pair polarizabilities has previously been obtained empirically from light scattering experiments, whereas the trace contribution is now empirically determined by comparison to dielectric experiments. For he...

  11. A quantum-mechanical perspective on linear response theory within polarizable embedding

    DEFF Research Database (Denmark)

    List, Nanna Holmgaard; Norman, Patrick; Kongsted, Jacob

    2017-01-01

    We present a derivation of linear response theory within polarizable embedding starting from a rigorous quantum-mechanical treatment of a composite system. To this aim, two different subsystem decompositions (symmetric and nonsymmetric) of the linear response function are introduced and the pole...

  12. Automated Water-Purification System

    Science.gov (United States)

    Ahlstrom, Harlow G.; Hames, Peter S.; Menninger, Fredrick J.

    1988-01-01

    Reverse-osmosis system operates and maintains itself with minimal human attention, using programmable controller. In purifier, membranes surround hollow cores through which clean product water flows out of reverse-osmosis unit. No chemical reactions or phase changes involved. Reject water, in which dissolved solids concentrated, emerges from outer membrane material on same side water entered. Flow controls maintain ratio of 50 percent product water and 50 percent reject water. Membranes expected to last from 3 to 15 years.

  13. Systems Measures of Water Distribution System Resilience

    Energy Technology Data Exchange (ETDEWEB)

    Klise, Katherine A. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Murray, Regan [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Walker, La Tonya Nicole [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

    2015-01-01

    Resilience is a concept that is being used increasingly to refer to the capacity of infrastructure systems to be prepared for and able to respond effectively and rapidly to hazardous events. In Section 2 of this report, drinking water hazards, resilience literature, and available resilience tools are presented. Broader definitions, attributes and methods for measuring resilience are presented in Section 3. In Section 4, quantitative systems performance measures for water distribution systems are presented. Finally, in Section 5, the performance measures and their relevance to measuring the resilience of water systems to hazards is discussed along with needed improvements to water distribution system modeling tools.

  14. Pion polarizability in nonlocal quark model

    International Nuclear Information System (INIS)

    Efimov, G.V.; Okhlopkova, V.A.

    1978-01-01

    The γγ→ππ amplitude was calculated in nonlocal quark model in the fourth order on the perturbation theory. The coefficients of electric[a) and magnetic polarizability (β) determined are equal in magnitude and opposite in sign αsub(π+-)=βsub(π+-)=+0.014α/msub(π)sup(3), αsub(πsup(0))=-βsub(πsup(0))=-0.07α/msub(π)sup(3). The results have been compared with calculations in other models

  15. Polarizability properties of bianisotropic spheres with noncomplete magnetoelectric dyadics

    Science.gov (United States)

    Sihvola, A. H.

    1994-02-01

    The polarizability expressions for bianisotropic scatterers are often complicated expressions of the material parameters. The communication treats the question how the dyadic inversion operations needed in the expressions can be carried out in a well-behaving way. Also, the particular polarizabilities of biaxial chiral spheres are studied in detail.

  16. Nuclear magnetic resonance J coupling constant polarizabilities of hydrogen peroxide

    DEFF Research Database (Denmark)

    Kjær, Hanna; Nielsen, Monia R.; Pagola, Gabriel I.

    2012-01-01

    In this paper we present the so far most extended investigation of the calculation of the coupling constant polarizability of a molecule. The components of the coupling constant polarizability are derivatives of the NMR indirect nuclear spin-spin coupling constant with respect to an external elec...

  17. An averaged polarizable potential for multiscale modeling in phospholipid membranes

    DEFF Research Database (Denmark)

    Witzke, Sarah; List, Nanna Holmgaard; Olsen, Jógvan Magnus Haugaard

    2017-01-01

    A set of average atom-centered charges and polarizabilities has been developed for three types of phospholipids for use in polarizable embedding calculations. The lipids investigated are 1,2-dimyristoyl-sn-glycero-3-phosphocholine, 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine, and 1-palmitoyl...

  18. Optical basicity and electronic polarizability of zinc borotellurite glass doped La3+ ions

    Directory of Open Access Journals (Sweden)

    M.K. Halimah

    Full Text Available Zinc borotellurite glasses doped with lanthanum oxide were successfully prepared through melt-quenching technique. The amorphous nature of the glass system was validated by the presence of a broad hump in the XRD result. The refractive index of the prepared glass samples was calculated by using the equation proposed by Dimitrov and Sakka. The theoretical value of molar refraction, electronic polarizability, oxide ion polarizability and metallization criterion were calculated by using Lorentz-Lorenz equation. Meanwhile, expression proposed by Duffy and Ingram for the theoretical value of optical basicity of multi-component glasses were applied to obtain energy band gap based optical basicity and refractive index based optical basicity. The optical basicity of prepared glasses decreased with the increasing concentration of lanthanum oxide. Metallization criterion on the basis of refractive index showed an increasing trend while energy band gap based metallization criterion showed a decreasing trend. The small metallization criterion values of the glass samples represent that the width of the conduction band becomes larger which increase the tendency for metallization of the glasses. The results obtained indicates that the fabricated glasses have high potential to be applied on optical limiting devices in photonic field. Keywords: Borotellurite glasses, Refractive index, Electronic polarizability, Oxide ion polarizability, Optical basicity, Metallization criterion

  19. Measurement of the charged-pion polarizability.

    Science.gov (United States)

    Adolph, C; Akhunzyanov, R; Alexeev, M G; Alexeev, G D; Amoroso, A; Andrieux, V; Anosov, V; Austregesilo, A; Badełek, B; Balestra, F; Barth, J; Baum, G; Beck, R; Bedfer, Y; Berlin, A; Bernhard, J; Bicker, K; Bieling, J; Birsa, R; Bisplinghoff, J; Bodlak, M; Boer, M; Bordalo, P; Bradamante, F; Braun, C; Bressan, A; Büchele, M; Burtin, E; Capozza, L; Chiosso, M; Chung, S U; Cicuttin, A; Colantoni, M; Crespo, M L; Curiel, Q; Dalla Torre, S; Dasgupta, S S; Dasgupta, S; Denisov, O Yu; Dinkelbach, A M; Donskov, S V; Doshita, N; Duic, V; Dünnweber, W; Dziewiecki, M; Efremov, A; Elia, C; Eversheim, P D; Eyrich, W; Faessler, M; Ferrero, A; Filin, A; Finger, M; Finger, M; Fischer, H; Franco, C; du Fresne von Hohenesche, N; Friedrich, J M; Frolov, V; Gautheron, F; Gavrichtchouk, O P; Gerassimov, S; Geyer, R; Gnesi, I; Gobbo, B; Goertz, S; Gorzellik, M; Grabmüller, S; Grasso, A; Grube, B; Grussenmeyer, T; Guskov, A; Guthörl, T; Haas, F; von Harrach, D; Hahne, D; Hashimoto, R; Heinsius, F H; Herrmann, F; Hinterberger, F; Höppner, Ch; Horikawa, N; d'Hose, N; Huber, S; Ishimoto, S; Ivanov, A; Ivanshin, Yu; Iwata, T; Jahn, R; Jary, V; Jasinski, P; Jörg, P; Joosten, R; Kabuss, E; Ketzer, B; Khaustov, G V; Khokhlov, Yu A; Kisselev, Yu; Klein, F; Klimaszewski, K; Koivuniemi, J H; Kolosov, V N; Kondo, K; Königsmann, K; Konorov, I; Konstantinov, V F; Kotzinian, A M; Kouznetsov, O; Krämer, M; Kroumchtein, Z V; Kuchinski, N; Kuhn, R; Kunne, F; Kurek, K; Kurjata, R P; Lednev, A A; Lehmann, A; Levillain, M; Levorato, S; Lichtenstadt, J; Maggiora, A; Magnon, A; Makke, N; Mallot, G K; Marchand, C; Martin, A; Marzec, J; Matousek, J; Matsuda, H; Matsuda, T; Meshcheryakov, G; Meyer, W; Michigami, T; Mikhailov, Yu V; Miyachi, Y; Moinester, M A; Nagaytsev, A; Nagel, T; Nerling, F; Neubert, S; Neyret, D; Nikolaenko, V I; Novy, J; Nowak, W-D; Nunes, A S; Olshevsky, A G; Orlov, I; Ostrick, M; Panknin, R; Panzieri, D; Parsamyan, B; Paul, S; Peshekhonov, D; Platchkov, S; Pochodzalla, J; Polyakov, V A; Pretz, J; Quaresma, M; Quintans, C; Ramos, S; Regali, C; Reicherz, G; Rocco, E; Rossiyskaya, N S; Ryabchikov, D I; Rychter, A; Samoylenko, V D; Sandacz, A; Sarkar, S; Savin, I A; Sbrizzai, G; Schiavon, P; Schill, C; Schlüter, T; Schmidt, K; Schmieden, H; Schönning, K; Schopferer, S; Schott, M; Shevchenko, O Yu; Silva, L; Sinha, L; Sirtl, S; Slunecka, M; Sosio, S; Sozzi, F; Srnka, A; Steiger, L; Stolarski, M; Sulc, M; Sulej, R; Suzuki, H; Szabelski, A; Szameitat, T; Sznajder, P; Takekawa, S; ter Wolbeek, J; Tessaro, S; Tessarotto, F; Thibaud, F; Uhl, S; Uman, I; Virius, M; Wang, L; Weisrock, T; Wilfert, M; Windmolders, R; Wollny, H; Zaremba, K; Zavertyaev, M; Zemlyanichkina, E; Ziembicki, M; Zink, A

    2015-02-13

    The COMPASS collaboration at CERN has investigated pion Compton scattering, π(-)γ→π(-)γ, at center-of-mass energy below 3.5 pion masses. The process is embedded in the reaction π(-)Ni→π(-)γNi, which is initiated by 190 GeV pions impinging on a nickel target. The exchange of quasireal photons is selected by isolating the sharp Coulomb peak observed at smallest momentum transfers, Q(2)<0.0015  (GeV/c)(2). From a sample of 63,000 events, the pion electric polarizability is determined to be α(π)=(2.0±0.6(stat)±0.7(syst))×10(-4)  fm(3) under the assumption α(π)=-β(π), which relates the electric and magnetic dipole polarizabilities. It is the most precise measurement of this fundamental low-energy parameter of strong interaction that has been addressed since long by various methods with conflicting outcomes. While this result is in tension with previous dedicated measurements, it is found in agreement with the expectation from chiral perturbation theory. An additional measurement replacing pions by muons, for which the cross-section behavior is unambiguously known, was performed for an independent estimate of the systematic uncertainty.

  20. Model-independent effects of Δ excitation in nucleon polarizabilities

    International Nuclear Information System (INIS)

    Pascalutsa, Vladimir; Phillips, Daniel R.

    2003-01-01

    Model-independent effects of Δ(1232) excitation on nucleon polarizabilities are computed in a Lorentz-invariant fashion. We find a large effect of relative order (M Δ -M)/M in some of the spin polarizabilities, with the backward spin polarizability receiving the largest contribution. Similar subleading effects are found to be important in the fourth-order spin-independent polarizabilities α Eν , α E2 , β Mν , and β M2 . Combining our results with those for the model-independent effects of pion loops we obtain predictions for spin and fourth-order polarizabilities which compare favorably with the results of a recent dispersion-relation analysis of data

  1. Molecular Polarizability of Sc and C (Fullerene and Graphite Clusters

    Directory of Open Access Journals (Sweden)

    Francisco Torrens

    2001-05-01

    Full Text Available A method (POLAR for the calculation of the molecular polarizability is presented. It uses the interacting induced dipoles polarization model. As an example, the method is applied to Scn and Cn (fullerene and one-shell graphite model clusters. On varying the number of atoms, the clusters show numbers indicative of particularly polarizable structures. The are compared with reference calculations (PAPID. In general, the Scn calculated (POLAR and Cn computed (POLAR and PAPID are less polarizable than what is inferred from the bulk. However, the Scn calculated (PAPID are more polarizable than what is inferred. Moreover, previous theoretical work yielded the same trend for Sin, Gen and GanAsm small clusters. The high polarizability of the Scn clusters (PAPID is attributed to arise from dangling bonds at the surface of the cluster.

  2. Hyperfine-mediated static polarizabilities of monovalent atoms and ions

    International Nuclear Information System (INIS)

    Dzuba, V. A.; Flambaum, V. V.; Beloy, K.; Derevianko, A.

    2010-01-01

    We apply relativistic many-body methods to compute static differential polarizabilities for transitions inside the ground-state hyperfine manifolds of monovalent atoms and ions. Knowledge of this transition polarizability is required in a number of high-precision experiments, such as microwave atomic clocks and searches for CP-violating permanent electric dipole moments. While the traditional polarizability arises in the second order of interaction with the externally applied electric field, the differential polarizability involves an additional contribution from the hyperfine interaction of atomic electrons with nuclear moments. We derive formulas for the scalar and tensor polarizabilities including contributions from magnetic dipole and electric quadrupole hyperfine interactions. Numerical results are presented for Al, Rb, Cs, Yb + , Hg + , and Fr.

  3. Coupled influence of noise and damped propagation of impurity on linear and nonlinear polarizabilities of doped quantum dots

    International Nuclear Information System (INIS)

    Ganguly, Jayanta; Ghosh, Manas

    2015-01-01

    Highlights: • Linear and nonlinear polarizabilities of quantum dot are studied. • Quantum dot is doped with a repulsive impurity. • Doped system is subject to Gaussian white noise. • Dopant migrates under damped condition. • Noise-damping coupling affects polarizabilities. - Abstract: We investigate the profiles of diagonal components of static and frequency-dependent linear, first, and second nonlinear polarizabilities of repulsive impurity doped quantum dot. We have considered propagation of dopant within an environment that damps the motion. Simultaneous presence of noise inherent to the system has also been considered. The dopant has a Gaussian potential and noise considered is a Gaussian white noise. The doped system is exposed to an external electric field which could be static or time-dependent. Noise undergoes direct coupling with damping and the noise-damping coupling strength appears to be a crucial parameter that designs the profiles of polarizability components. This happens because the coupling strength modulates the dispersive and asymmetric character of the system. The frequency of external field brings about additional features in the profiles of polarizability components. The present investigation highlights some useful features in the optical properties of doped quantum dots

  4. Water Hydraulic Systems

    DEFF Research Database (Denmark)

    Conrad, Finn

    2005-01-01

    The paper presents research results using IT-Tools for CAD and dynamic modelling, simulation, analysis, and design of water hydraulic actuators for motion control of machines, lifts, cranes and robots. Matlab/Simulink and CATIA are used as IT-Tools. The contributions include results from on......-going research projects on fluid power and mechatronics based on tap water hydraulic servovalves and linear servo actuators and rotary vane actuators for motion control and power transmission. Development and design a novel water hydraulic rotary vane actuator for robot manipulators. Proposed mathematical...... modelling, control and simulation of a water hydraulic rotary vane actuator applied to power and control a two-links manipulator and evaluate performance. The results include engineering design and test of the proposed simulation models compared with IHA Tampere University’s presentation of research...

  5. Water Treatment Technology - Distribution Systems.

    Science.gov (United States)

    Ross-Harrington, Melinda; Kincaid, G. David

    One of twelve water treatment technology units, this student manual on distribution systems provides instructional materials for six competencies. (The twelve units are designed for a continuing education training course for public water supply operators.) The competencies focus on the following areas: types of pipe for distribution systems, types…

  6. Water-Cut Sensor System

    KAUST Repository

    Karimi, Muhammad Akram; Shamim, Atif; Arsalan, Muhammad

    2018-01-01

    Provided in some embodiments is a method of manufacturing a pipe conformable water-cut sensors system. Provided in some embodiments is method for manufacturing a water-cut sensor system that includes providing a helical T-resonator, a helical ground

  7. On the theory of electric double layer with explicit account of a polarizable co-solvent

    Energy Technology Data Exchange (ETDEWEB)

    Budkov, Yu. A., E-mail: urabudkov@rambler.ru [Laboratory of NMR Spectroscopy and Numerical Investigations of Liquids, G. A. Krestov Institute of Solution Chemistry of the Russian Academy of Sciences, Ivanovo (Russian Federation); Department of Applied Mathematics, National Research University Higher School of Economics, Moscow (Russian Federation); Kolesnikov, A. L. [Institut für Nichtklassische Chemie e.V., Universität Leipzig, Leipzig (Germany); Kiselev, M. G. [Laboratory of NMR Spectroscopy and Numerical Investigations of Liquids, G. A. Krestov Institute of Solution Chemistry of the Russian Academy of Sciences, Ivanovo (Russian Federation)

    2016-05-14

    We present a continuation of our theoretical research into the influence of co-solvent polarizability on a differential capacitance of the electric double layer. We formulate a modified Poisson-Boltzmann theory, using the formalism of density functional approach on the level of local density approximation taking into account the electrostatic interactions of ions and co-solvent molecules as well as their excluded volume. We derive the modified Poisson-Boltzmann equation, considering the three-component symmetric lattice gas model as a reference system and minimizing the grand thermodynamic potential with respect to the electrostatic potential. We apply present modified Poisson-Boltzmann equation to the electric double layer theory, showing that accounting for the excluded volume of co-solvent molecules and ions slightly changes the main result of our previous simplified theory. Namely, in the case of small co-solvent polarizability with its increase under the enough small surface potentials of electrode, the differential capacitance undergoes the significant growth. Oppositely, when the surface potential exceeds some threshold value (which is slightly smaller than the saturation potential), the increase in the co-solvent polarizability results in a differential capacitance decrease. However, when the co-solvent polarizability exceeds some threshold value, its increase generates a considerable enhancement of the differential capacitance in a wide range of surface potentials. We demonstrate that two qualitatively different behaviors of the differential capacitance are related to the depletion and adsorption of co-solvent molecules at the charged electrode. We show that an additive of the strongly polarizable co-solvent to an electrolyte solution can shift significantly the saturation potential in two qualitatively different manners. Namely, a small additive of strongly polarizable co-solvent results in a shift of saturation potential to higher surface potentials. On

  8. On the theory of electric double layer with explicit account of a polarizable co-solvent

    International Nuclear Information System (INIS)

    Budkov, Yu. A.; Kolesnikov, A. L.; Kiselev, M. G.

    2016-01-01

    We present a continuation of our theoretical research into the influence of co-solvent polarizability on a differential capacitance of the electric double layer. We formulate a modified Poisson-Boltzmann theory, using the formalism of density functional approach on the level of local density approximation taking into account the electrostatic interactions of ions and co-solvent molecules as well as their excluded volume. We derive the modified Poisson-Boltzmann equation, considering the three-component symmetric lattice gas model as a reference system and minimizing the grand thermodynamic potential with respect to the electrostatic potential. We apply present modified Poisson-Boltzmann equation to the electric double layer theory, showing that accounting for the excluded volume of co-solvent molecules and ions slightly changes the main result of our previous simplified theory. Namely, in the case of small co-solvent polarizability with its increase under the enough small surface potentials of electrode, the differential capacitance undergoes the significant growth. Oppositely, when the surface potential exceeds some threshold value (which is slightly smaller than the saturation potential), the increase in the co-solvent polarizability results in a differential capacitance decrease. However, when the co-solvent polarizability exceeds some threshold value, its increase generates a considerable enhancement of the differential capacitance in a wide range of surface potentials. We demonstrate that two qualitatively different behaviors of the differential capacitance are related to the depletion and adsorption of co-solvent molecules at the charged electrode. We show that an additive of the strongly polarizable co-solvent to an electrolyte solution can shift significantly the saturation potential in two qualitatively different manners. Namely, a small additive of strongly polarizable co-solvent results in a shift of saturation potential to higher surface potentials. On

  9. Operational Management System for Regulated Water Systems

    Science.gov (United States)

    van Loenen, A.; van Dijk, M.; van Verseveld, W.; Berger, H.

    2012-04-01

    Most of the Dutch large rivers, canals and lakes are controlled by the Dutch water authorities. The main reasons concern safety, navigation and fresh water supply. Historically the separate water bodies have been controlled locally. For optimizating management of these water systems an integrated approach was required. Presented is a platform which integrates data from all control objects for monitoring and control purposes. The Operational Management System for Regulated Water Systems (IWP) is an implementation of Delft-FEWS which supports operational control of water systems and actively gives advice. One of the main characteristics of IWP is that is real-time collects, transforms and presents different types of data, which all add to the operational water management. Next to that, hydrodynamic models and intelligent decision support tools are added to support the water managers during their daily control activities. An important advantage of IWP is that it uses the Delft-FEWS framework, therefore processes like central data collection, transformations, data processing and presentation are simply configured. At all control locations the same information is readily available. The operational water management itself gains from this information, but it can also contribute to cost efficiency (no unnecessary pumping), better use of available storage and advise during (water polution) calamities.

  10. Pressurized water reactor systems

    International Nuclear Information System (INIS)

    Meyer, P.J.

    1975-01-01

    Design and mode of operation of the main PWR components are described: reactor core, pressure vessel and internals, cooling systems with pumps and steam generators, ancillary systems, and waste processing. (TK) [de

  11. State and National Water Fluoridation System (Public Water Systems)

    Data.gov (United States)

    U.S. Department of Health & Human Services — The Water Fluoridation Reporting System (WFRS) has been developed to provide tools to assist states in managing fluoridation programs. WFRS is designed to track all...

  12. Density and polarizability of liquid 4He

    International Nuclear Information System (INIS)

    Kempin'ski, V.; Zhuk, T.; Stankovski, Ya.; Sitarzh, S.

    1988-01-01

    The temperature changes in the density of liquid helium are measured in the temperature range of 1.63 to 4.2 K.; Unlike the conventional pycnometric technique, the changes in the hydrostatic displacement of the liquid were determined. The cirrectness of the method chosen and the appropriate equipment for its realization are substantiated. The results obtained are in good agreement with those of other authors. On the basis of temperature measurements of the dependence of density ρ and permittivity ε, the dependence of polarizability A of liquid 4 He on temperature and density was calculated. The results obtained show an alternating character of the dependences A(T) and A(ρ). These dependences are found to correlate

  13. Accelerating GW calculations with optimal polarizability basis

    Energy Technology Data Exchange (ETDEWEB)

    Umari, P.; Stenuit, G. [CNR-IOM DEMOCRITOS Theory Elettra Group, Basovizza (Trieste) (Italy); Qian, X.; Marzari, N. [Department of Materials Science and Engineering, MIT, Cambridge, MA (United States); Giacomazzi, L.; Baroni, S. [CNR-IOM DEMOCRITOS Theory Elettra Group, Basovizza (Trieste) (Italy); SISSA - Scuola Internazionale Superiore di Studi Avanzati, Trieste (Italy)

    2011-03-15

    We present a method for accelerating GW quasi-particle (QP) calculations. This is achieved through the introduction of optimal basis sets for representing polarizability matrices. First the real-space products of Wannier like orbitals are constructed and then optimal basis sets are obtained through singular value decomposition. Our method is validated by calculating the vertical ionization energies of the benzene molecule and the band structure of crystalline silicon. Its potentialities are illustrated by calculating the QP spectrum of a model structure of vitreous silica. Finally, we apply our method for studying the electronic structure properties of a model of quasi-stoichiometric amorphous silicon nitride and of its point defects. (Copyright copyright 2011 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  14. Electronic Energy Transfer in Polarizable Heterogeneous Environments

    DEFF Research Database (Denmark)

    Svendsen, Casper Steinmann; Kongsted, Jacob

    2015-01-01

    such couplings provide important insight into the strength of interaction between photo-active pigments in protein-pigment complexes. Recently, attention has been payed to how the environment modifies or even controls the electronic couplings. To enable such theoretical predictions, a fully polarizable embedding......-order multipole moments. We use this extended model to systematically examine three different ways of obtaining EET couplings in a heterogeneous medium ranging from use of the exact transition density to a point-dipole approximation. Several interesting observations are made including that explicit use...... of transition densities in the calculation of the electronic couplings - also when including the explicit environment contribution - can be replaced by a much simpler transition point charge description without comprising the quality of the model predictions....

  15. Development of waste water reuse water system for power plants

    Energy Technology Data Exchange (ETDEWEB)

    Park, K K; Kim, D H; Weon, D Y; Yoon, S W; Song, H R [Korea Electric Power Research Institute, Taejeon (Korea, Republic of)

    1998-12-31

    1. Status of waste water discharge at power plants 2. Present status of waste water reuse at power plants 3. Scheme of waste water reuse at power plants 4. Standardization of optimum system for waste water reuse at power plants 5. Establishment of low cost zero discharge system for waste water 6. Waste water treatment technology of chemical cleaning. (author). 132 figs., 72 tabs.

  16. Development of waste water reuse water system for power plants

    Energy Technology Data Exchange (ETDEWEB)

    Park, K.K.; Kim, D.H.; Weon, D.Y.; Yoon, S.W.; Song, H.R. [Korea Electric Power Research Institute, Taejeon (Korea, Republic of)

    1997-12-31

    1. Status of waste water discharge at power plants 2. Present status of waste water reuse at power plants 3. Scheme of waste water reuse at power plants 4. Standardization of optimum system for waste water reuse at power plants 5. Establishment of low cost zero discharge system for waste water 6. Waste water treatment technology of chemical cleaning. (author). 132 figs., 72 tabs.

  17. Dielectric constant of atomic fluids with variable polarizability.

    Science.gov (United States)

    Alder, B J; Beers, J C; Strauss, H L; Weis, J J

    1980-06-01

    The Clausius-Mossotti function for the dielectric constant is expanded in terms of single atom and pair polarizabilities, leading to contributions that depend on both the trace and the anisotropy of the pair-polarizability tensor. The short-range contribution of the anisotropic part to the pair polarizabilities has previously been obtained empirically from light scattering experiments, whereas the trace contribution is now empirically determined by comparison to dielectric experiments. For helium, the short-range trace part agrees well with electronic structure calculations, whereas for argon qualitative agreement is achieved.

  18. Reverse osmosis water purification system

    Science.gov (United States)

    Ahlstrom, H. G.; Hames, P. S.; Menninger, F. J.

    1986-01-01

    A reverse osmosis water purification system, which uses a programmable controller (PC) as the control system, was designed and built to maintain the cleanliness and level of water for various systems of a 64-m antenna. The installation operates with other equipment of the antenna at the Goldstone Deep Space Communication Complex. The reverse osmosis system was designed to be fully automatic; with the PC, many complex sequential and timed logic networks were easily implemented and are modified. The PC monitors water levels, pressures, flows, control panel requests, and set points on analog meters; with this information various processes are initiated, monitored, modified, halted, or eliminated as required by the equipment being supplied pure water.

  19. Polarizabilities and hyperpolarizabilities of the alkali metal atoms

    Energy Technology Data Exchange (ETDEWEB)

    Fuentealba, P. (Chile Univ., Santiago (Chile). Departamento de Fisica and Centro de Mecanica Cuantica Aplicada (CMCA)); Reyes, O. (Chile Univ., Santiago (Chile). Dept. de Fisica)

    1993-08-14

    The electric static dipole polarizability [alpha], quadrupole polarizability C, dipole-quadrupole polarizability B, and the second dipole hyperpolarizability [gamma] have been calculated for the alkali metal atoms in the ground state. The results are based on a pseudopotential which is able to incorporate the very important core-valence correlation effect through a core polarization potential, and, in an empirical way, the main relativistic effects. The calculated properties compare very well with more elaborated calculations for the Li atom, excepting the second hyperpolarizability [gamma]. For the other atoms, there is neither theoretical nor experimental information about most of the higher polarizabilities. Hence, the results of this paper should be seen as a first attempt to give a complete account of the series expansion of the interaction energy of an alkali metal atom and a static electric field. (author).

  20. The polarizability of diatomic helium. Ph.D. Thesis

    Science.gov (United States)

    Fortune, P. J.

    1974-01-01

    The calculation of the electric dipole polarizability tensor of the He 2 dimer is described, and the results are used in the computation of several dielectric and optical properties of helium gas, at both high (322 K) and low (4 K) temperatures. The properties considered are the second dielectric virial coefficient, the second Kerr virial coefficient, and the depolarization ratio of the integrated intensities for the Raman scattering experiments. The thesis consists of five parts: the polarizability and various properties are defined; the calculation of the polarizability in the long-range region in terms of a quantum mechanical multipole expansion is described; the calculation of the He2 polarizability in the overlap region via coupled Hartree-Fock perturbation theory is described; the calculation of the quantum pair distribution function for both the He-3 and He-4 isotopes at 4 K is discussed; and the calculated values of the properties of helium gas are given.

  1. Contributions of polarizabilities to four basis polarizations of electromagnetic media

    International Nuclear Information System (INIS)

    Bukina, E.N.; Dubovik, V.M.

    1999-01-01

    All contributions to four basis polarizations of an arbitrary electromagnetic medium at the expense of mixed polarizabilities up to fourth rank tensors are presented. Some concrete examples are considered

  2. Polarizabilities and hyperpolarizabilities of the alkali metal atoms

    International Nuclear Information System (INIS)

    Fuentealba, P.; Reyes, O.

    1993-01-01

    The electric static dipole polarizability α, quadrupole polarizability C, dipole-quadrupole polarizability B, and the second dipole hyperpolarizability γ have been calculated for the alkali metal atoms in the ground state. The results are based on a pseudopotential which is able to incorporate the very important core-valence correlation effect through a core polarization potential, and, in an empirical way, the main relativistic effects. The calculated properties compare very well with more elaborated calculations for the Li atom, excepting the second hyperpolarizability γ. For the other atoms, there is neither theoretical nor experimental information about most of the higher polarizabilities. Hence, the results of this paper should be seen as a first attempt to give a complete account of the series expansion of the interaction energy of an alkali metal atom and a static electric field. (author)

  3. Influence of Gaussian white noise on the frequency-dependent first nonlinear polarizability of doped quantum dot

    Energy Technology Data Exchange (ETDEWEB)

    Ganguly, Jayanta [Department of Chemistry, Brahmankhanda Basapara High School, Basapara, Birbhum 731215, West Bengal (India); Ghosh, Manas, E-mail: pcmg77@rediffmail.com [Department of Chemistry, Physical Chemistry Section, Visva Bharati University, Santiniketan, Birbhum 731 235, West Bengal (India)

    2014-05-07

    We investigate the profiles of diagonal components of frequency-dependent first nonlinear (β{sub xxx} and β{sub yyy}) optical response of repulsive impurity doped quantum dots. We have assumed a Gaussian function to represent the dopant impurity potential. This study primarily addresses the role of noise on the polarizability components. We have invoked Gaussian white noise consisting of additive and multiplicative characteristics (in Stratonovich sense). The doped system has been subjected to an oscillating electric field of given intensity, and the frequency-dependent first nonlinear polarizabilities are computed. The noise characteristics are manifested in an interesting way in the nonlinear polarizability components. In case of additive noise, the noise strength remains practically ineffective in influencing the optical responses. The situation completely changes with the replacement of additive noise by its multiplicative analog. The replacement enhances the nonlinear optical response dramatically and also causes their maximization at some typical value of noise strength that depends on oscillation frequency.

  4. Dynamic polarizabilities for the low lying states of Ca+

    International Nuclear Information System (INIS)

    Tang, Yong-Bo; Shi, Ting-Yun; Qiao, Hao-Xue; Mitroy, J

    2014-01-01

    The dynamic polarizabilities of the 4s, 3d and 4p states of Ca + are calculated using a relativistic structure model. The wavelengths at which the Stark shifts between different pairs of transitions are zero are calculated. Experimental determination of the magic wavelengths could prove useful in developing better atomic structure models and in particular lead to improved values of the polarizabilities for the Ca + (3d) states

  5. Black-Body Radiation Correction to the Polarizability of Helium

    OpenAIRE

    Puchalski, M.; Jentschura, U. D.; Mohr, P. J.

    2011-01-01

    The correction to the polarizability of helium due to black-body radiation is calculated near room temperature. A precise theoretical determination of the black-body radiation correction to the polarizability of helium is essential for dielectric gas thermometry and for the determination of the Boltzmann constant. We find that the correction, for not too high temperature, is roughly proportional to a modified hyperpolarizability (two-color hyperpolarizability), which is different from the ord...

  6. Effect of core polarizability on photoionization cross-section calculations.

    Science.gov (United States)

    Kirkpatrick, R. C.

    1972-01-01

    Demonstration of the importance of core polarizability in a case where cancellation is only moderate, with suggestion of an improvement to the scaled Thomas-Fermi (STF) wave functions of Stewart and Rotenberg (1965). The inclusion of dipole polarizability of the core for argon is shown to substantially improve the agreement between the theoretical and experimental photoionization cross sections for the ground-state configuration.

  7. Density Functional Studies of Molecular Polarizabilities. 7. Anthracene and Phenanthrene

    Directory of Open Access Journals (Sweden)

    Humberto J. Soscun Machado

    2000-03-01

    Full Text Available We report accurate Ab Initio studies of the static dipole polarizabilities of anthracene and phenanthrene. Geometries were optimized at the HF/6-311G(3d,2p level of theory. Dipole polarizabilities were calculated at the HF/6-311++G(3d,2p and BLYP/6-311++G(3d,2p levels of theory, using HF/6-311G(3d,2p geometries. The calculated dipole polarizabilities for anthracene are compared with experiment. Inclusion of electron correlation using the BLYP procedure increases the L and M components of the dipole polarizability, but not the perpendicular (N component. Examination of corresponding BLYP results for the polyacene series benzene, naphthalene and anthracene shows that the normal component of the dipole polarizability scales linearly with the number of benzene ring units, with an increment of 20.8 au. The medium component also scales linearly with an increment of 42.8 atomic units. The long component does not scale linearly. Semi-emiprical AM1 calculations are also given for comparison; the normal component of the dipole polarizability tensor is poorly represented by such calculations.

  8. Drinking-water monitoring systems

    International Nuclear Information System (INIS)

    1994-01-01

    A new measuring system was developed by the Austrian Research Centre Seibersdorf for monitoring the quality of drinking-water. It is based on the experience made with the installation of UWEDAT (registered trademark) environmental monitoring networks in several Austrian provinces and regions. The standard version of the drinking-water monitoring system comprises sensors for measuring chemical parameters in water, radioactivity in water and air, and meteorological values of the environment. Further measuring gauges, e.g. for air pollutants, can be connected at any time, according to customers' requirements. For integration into regional and supraregional networks, station computers take over the following tasks: Collection of data and status signals transmitted by the subsystem, object protection, intermediate storage and communication of data to the host or several subcentres via Datex-P postal service, permanent lines or radiotransmission

  9. Portable water quality monitoring system

    Science.gov (United States)

    Nizar, N. B.; Ong, N. R.; Aziz, M. H. A.; Alcain, J. B.; Haimi, W. M. W. N.; Sauli, Z.

    2017-09-01

    Portable water quality monitoring system was a developed system that tested varied samples of water by using different sensors and provided the specific readings to the user via short message service (SMS) based on the conditions of the water itself. In this water quality monitoring system, the processing part was based on a microcontroller instead of Lead and Copper Rule (LCR) machines to receive the results. By using four main sensors, this system obtained the readings based on the detection of the sensors, respectively. Therefore, users can receive the readings through SMS because there was a connection between Arduino Uno and GSM Module. This system was designed to be portable so that it would be convenient for users to carry it anywhere and everywhere they wanted to since the processor used is smaller in size compared to the LCR machines. It was also developed to ease the user to monitor and control the water quality. However, the ranges of the sensors' detection still a limitation in this study.

  10. Spin-orbit coupling and the static polarizability of single-wall carbon nanotubes

    International Nuclear Information System (INIS)

    Diniz, Ginetom S.; Ulloa, Sergio E.

    2014-01-01

    We calculate the static longitudinal polarizability of single-wall carbon tubes in the long wavelength limit taking into account spin-orbit effects. We use a four-orbital orthogonal tight-binding formalism to describe the electronic states and the random phase approximation to calculate the dielectric function. We study the role of both the Rashba as well as the intrinsic spin-orbit interactions on the longitudinal dielectric response, i.e., when the probing electric field is parallel to the nanotube axis. The spin-orbit interaction modifies the nanotube electronic band dispersions, which may especially result in a small gap opening in otherwise metallic tubes. The bandgap size and state features, the result of competition between Rashba and intrinsic spin-orbit interactions, result in drastic changes in the longitudinal static polarizability of the system. We discuss results for different nanotube types and the dependence on nanotube radius and spin-orbit couplings.

  11. Spin-orbit coupling and the static polarizability of single-wall carbon nanotubes

    Energy Technology Data Exchange (ETDEWEB)

    Diniz, Ginetom S., E-mail: ginetom@gmail.com; Ulloa, Sergio E. [Department of Physics and Astronomy and Nanoscale and Quantum Phenomena Institute, Ohio University, Athens, Ohio 45701-2979 (United States)

    2014-07-14

    We calculate the static longitudinal polarizability of single-wall carbon tubes in the long wavelength limit taking into account spin-orbit effects. We use a four-orbital orthogonal tight-binding formalism to describe the electronic states and the random phase approximation to calculate the dielectric function. We study the role of both the Rashba as well as the intrinsic spin-orbit interactions on the longitudinal dielectric response, i.e., when the probing electric field is parallel to the nanotube axis. The spin-orbit interaction modifies the nanotube electronic band dispersions, which may especially result in a small gap opening in otherwise metallic tubes. The bandgap size and state features, the result of competition between Rashba and intrinsic spin-orbit interactions, result in drastic changes in the longitudinal static polarizability of the system. We discuss results for different nanotube types and the dependence on nanotube radius and spin-orbit couplings.

  12. Coupled cluster calculations for static and dynamic polarizabilities of C60

    Science.gov (United States)

    Kowalski, Karol; Hammond, Jeff R.; de Jong, Wibe A.; Sadlej, Andrzej J.

    2008-12-01

    New theoretical predictions for the static and frequency dependent polarizabilities of C60 are reported. Using the linear response coupled cluster approach with singles and doubles and a basis set especially designed to treat the molecular properties in external electric field, we obtained 82.20 and 83.62 Å3 for static and dynamic (λ =1064 nm) polarizabilities. These numbers are in a good agreement with experimentally inferred data of 76.5±8 and 79±4 Å3 [R. Antoine et al., J. Chem. Phys.110, 9771 (1999); A. Ballard et al., J. Chem. Phys.113, 5732 (2000)]. The reported results were obtained with the highest wave function-based level of theory ever applied to the C60 system.

  13. Automatic Water Sensor Window Opening System

    KAUST Repository

    Percher, Michael

    2013-01-01

    A system can automatically open at least one window of a vehicle when the vehicle is being submerged in water. The system can include a water collector and a water sensor, and when the water sensor detects water in the water collector, at least one window of the vehicle opens.

  14. Automatic Water Sensor Window Opening System

    KAUST Repository

    Percher, Michael

    2013-12-05

    A system can automatically open at least one window of a vehicle when the vehicle is being submerged in water. The system can include a water collector and a water sensor, and when the water sensor detects water in the water collector, at least one window of the vehicle opens.

  15. An introductory study using impedance spectroscopy technique with polarizable microelectrode for amino acids characterization

    Science.gov (United States)

    Chin, K. B.; Chi, I.; Pasalic, J.; Huang, C.-K.; Barge, Laura M.

    2018-04-01

    Portable, low power, yet ultra-sensitive life detection instrumentations are vital to future astrobiology flight programs at NASA. In this study, initial attempts to characterize amino acids in an aqueous environment by electrochemical impedance spectroscopy (EIS) using polarizable (blocking) electrodes in order to establish a means of detection via their electrical properties. Seven amino acids were chosen due to their scientific importance in demonstrating sensitivity levels in the range of part per billion concentration. Albeit more challenging in real systems of analyst mixtures, we found individual amino acids in aqueous environment do exhibit some degree of chemical and physical uniqueness to warrant characterization by EIS. The polar amino acids (Asp, Glu, and His) exhibited higher electrochemical activity than the non-polar amino acids (Ala, Gly, Val, and Leu). The non-polar amino acids (Gly and Ala) also exhibited unique electrical properties which appeared to be more dependent on physical characteristics such as molecular weight and structure. At concentrations above 1 mM where the amino acids play a more dominant transport role within the water, the conductivity was found to be more sensitive to concentrations. At lower concentrations activity with water. As revealed by equivalent circuit modeling, the relaxation times showed a 1-2 order of magnitude difference between polar and non-polar amino acids. The pseudo-capacitance from EIS measurements on sample mixtures containing salt water and individual amino acids revealed the possibility for improvement in amino acid selectivity using gold nanoporous surface enhanced electrodes. This work establishes important methodologies for characterizing amino acids using EIS combined with microscale electrodes, supporting the case for instrumentation development for life detection and origin of life programs.

  16. Comammox in drinking water systems.

    Science.gov (United States)

    Wang, Yulin; Ma, Liping; Mao, Yanping; Jiang, Xiaotao; Xia, Yu; Yu, Ke; Li, Bing; Zhang, Tong

    2017-06-01

    The discovery of complete ammonia oxidizer (comammox) has fundamentally upended our perception of the global nitrogen cycle. Here, we reported four metagenome assembled genomes (MAGs) of comammox Nitrospira that were retrieved from metagenome datasets of tap water in Singapore (SG-bin1 and SG-bin2), Hainan province, China (HN-bin3) and Stanford, CA, USA (ST-bin4). Genes of phylogenetically distinct ammonia monooxygenase subunit A (amoA) and hydroxylamine dehydrogenase (hao) were identified in these four MAGs. Phylogenetic analysis based on ribosomal proteins, AmoA, hao and nitrite oxidoreductase (subunits nxrA and nxrB) sequences indicated their close relationships with published comammox Nitrospira. Canonical ammonia-oxidizing microbes (AOM) were also identified in the three tap water samples, ammonia-oxidizing bacteria (AOB) in Singapore's and Stanford's samples and ammonia-oxidizing archaea (AOA) in Hainan's sample. The comammox amoA-like sequences were also detected from some other drinking water systems, and even outnumbered the AOA and AOB amoA-like sequences. The findings of MAGs and the occurrences of AOM in different drinking water systems provided a significant clue that comammox are widely distributed in drinking water systems. Copyright © 2017 Elsevier Ltd. All rights reserved.

  17. Scalable improvement of SPME multipolar electrostatics in anisotropic polarizable molecular mechanics using a general short-range penetration correction up to quadrupoles.

    Science.gov (United States)

    Narth, Christophe; Lagardère, Louis; Polack, Étienne; Gresh, Nohad; Wang, Qiantao; Bell, David R; Rackers, Joshua A; Ponder, Jay W; Ren, Pengyu Y; Piquemal, Jean-Philip

    2016-02-15

    We propose a general coupling of the Smooth Particle Mesh Ewald SPME approach for distributed multipoles to a short-range charge penetration correction modifying the charge-charge, charge-dipole and charge-quadrupole energies. Such an approach significantly improves electrostatics when compared to ab initio values and has been calibrated on Symmetry-Adapted Perturbation Theory reference data. Various neutral molecular dimers have been tested and results on the complexes of mono- and divalent cations with a water ligand are also provided. Transferability of the correction is adressed in the context of the implementation of the AMOEBA and SIBFA polarizable force fields in the TINKER-HP software. As the choices of the multipolar distribution are discussed, conclusions are drawn for the future penetration-corrected polarizable force fields highlighting the mandatory need of non-spurious procedures for the obtention of well balanced and physically meaningful distributed moments. Finally, scalability and parallelism of the short-range corrected SPME approach are addressed, demonstrating that the damping function is computationally affordable and accurate for molecular dynamics simulations of complex bio- or bioinorganic systems in periodic boundary conditions. Copyright © 2016 Wiley Periodicals, Inc.

  18. The determination of accurate dipole polarizabilities alpha and gamma for the noble gases

    Science.gov (United States)

    Rice, Julia E.; Taylor, Peter R.; Lee, Timothy J.; Almloef, Jan

    1989-01-01

    The static dipole polarizabilities alpha and gamma for the noble gases helium through xenon were determined using large flexible one-particle basis sets in conjunction with high-level treatments of electron correlation. The electron correlation methods include single and double excitation coupled-cluster theory (CCSD), an extension of CCSD that includes a perturbational estimate of connected triple excitations, CCSD(T), and second order perturbation theory (MP2). The computed alpha and gamma values are estimated to be accurate to within a few percent. Agreement with experimental data for the static hyperpolarizability gamma is good for neon and xenon, but for argon and krypton the differences are larger than the combined theoretical and experimental uncertainties. Based on our calculations, we suggest that the experimental value of gamma for argon is too low; adjusting this value would bring the experimental value of gamma for krypton into better agreement with our computed result. The MP2 values for the polarizabilities of neon, argon, krypton and zenon are in reasonabe agreement with the CCSD and CCSD(T) values, suggesting that this less expensive method may be useful in studies of polarizabilities for larger systems.

  19. Determination of lifetimes and nonadiabatic correlations from measured dipole polarizabilities

    International Nuclear Information System (INIS)

    Curtis, Lorenzo J

    2007-01-01

    In atomic systems for which the total oscillator strength of excitations from the ground state is dominated by the transition to the lowest resonance level, the f-sum rule provides a bracketing inequality connecting the lifetime τ of that level to the dipole polarizability α d . This relationship has been used previously to deduce α d from τ. It is shown here that improved spectroscopic accuracies now permit this procedure to be inverted, with τ deduced from a value for α d obtained spectroscopically using the core polarization model. A similar quantitative relationship exists connecting the nonadiabatic correlation factor β to τ, and thus also to α d . The method is applied to a recent measurement of α d for Kr 6+ to obtain the values τ(4s4p 1 P 1 ) 0.096 ± 0.003 ns and β(Kr 6+ ) = 1.71 ± 0.03a 5 0 . It is shown that the use of this method to make precision lifetime determinations for a small number of ions in an isoelectronic sequence permits the exploitation of observed semiempirical regularities to specify the lifetimes of all ions in that sequence

  20. The influence of polarizability and charge transfer on specific ion effects in the dynamics of aqueous salt solutions

    Science.gov (United States)

    Nguyen, Mary; Rick, Steven W.

    2018-06-01

    The diffusion rates for water molecules in salt solutions depend on the identity of the ions, as well as their concentration. Among the alkali metal ions, cesium and potassium increase and sodium strongly decreases the diffusion constant of water. The origin of the difference can be understood by examining the simulation results using different potential models. In this work, aqueous solutions of salts are simulated with a variety of models. Commonly used non-polarizable models, which otherwise reproduce many experimental properties, do not capture the trend in the diffusion constant, while models which include polarization and/or charge transfer interactions do. For the non-polarizable models, the diffusion constant decreases too strongly with salt concentration. The changes in the water diffusion constant with increasing salt concentration match the diffusion constant of the ion. The ion diffusion constant is dependent on the residence time for water in the ion solvation shell. The non-polarizable models over-estimate the residence time, relative to the translational diffusion constant and so tend to under-estimate the ion and water diffusion constants.

  1. Analytic behavior of the QED polarizability function at finite temperature

    International Nuclear Information System (INIS)

    Bernal, A.; Perez, A.

    2012-01-01

    We revisit the analytical properties of the static quasi-photon polarizability function for an electron gas at finite temperature, in connection with the existence of Friedel oscillations in the potential created by an impurity. In contrast with the zero temperature case, where the polarizability is an analytical function, except for the two branch cuts which are responsible for Friedel oscillations, at finite temperature the corresponding function is non analytical, in spite of becoming continuous everywhere on the complex plane. This effect produces, as a result, the survival of the oscillatory behavior of the potential. We calculate the potential at large distances, and relate the calculation to the non-analytical properties of the polarizability.

  2. Polarizability tensor invariants of H2, HD, and D2

    Science.gov (United States)

    Raj, Ankit; Hamaguchi, Hiro-o.; Witek, Henryk A.

    2018-03-01

    We report an exhaustive compilation of wavelength-dependent matrix elements over the mean polarizability (α ¯ ) and polarizability anisotropy (γ) operators for the rovibrational states of the H2, HD, and D2 molecules together with an accompanying computer program for their evaluation. The matrix elements can be readily evaluated using the provided codes for rovibrational states with J = 0-15 and v = 0-4 and for any laser wavelengths in the interval 182.25-1320.6 nm corresponding to popular, commercially available lasers. The presented results substantially extend the scope of the data available in the literature, both in respect of the rovibrational transitions analyzed and the range of covered laser frequencies. The presented detailed tabulation of accurate polarizability tensor invariants is essential for successful realization of our main long-term goal: developing a universal standard for determining absolute Raman cross sections and absolute Raman intensities in experimental Rayleigh and Raman scattering studies of molecules.

  3. The possibility for a pion polarizability measurement at COMPASS

    CERN Document Server

    Guskov, A

    2010-01-01

    The pion electromagnetic structure can be probed in $\\pi^{−}+(A,Z)\\rightarrow\\pi^{-}+(A,Z) + \\gamma$ Compton scattering in inverse kinematics (Primakoff reaction) and described by the electric $(\\alpha_{\\pi})$ and the magnetic $(\\beta_{\\pi})$ polarizabilities that depend on the rigidity of pion’s internal structure as a composite particle. Values for pion polarizabilities can be extracted from the comparison of the differential cross section for scattering of point-like pions with the measured cross section. The opportunity to measure pion polarizability via the Primakoff reaction at the COMPASS experiment was studied with a $\\pi^{−}$ beam of 190 GeV. The obtained results are used for preparation of the new measurement.

  4. Water-Cut Sensor System

    KAUST Repository

    Karimi, Muhammad Akram

    2018-01-11

    Provided in some embodiments is a method of manufacturing a pipe conformable water-cut sensors system. Provided in some embodiments is method for manufacturing a water-cut sensor system that includes providing a helical T-resonator, a helical ground conductor, and a separator at an exterior of a cylindrical pipe. The helical T-resonator including a feed line, and a helical open shunt stub conductively coupled to the feed line. The helical ground conductor including a helical ground plane opposite the helical open shunt stub and a ground ring conductively coupled to the helical ground plane. The feed line overlapping at least a portion of the ground ring, and the separator disposed between the feed line and the portion of the ground ring overlapped by the feed line to electrically isolate the helical T-resonator from the helical ground conductor.

  5. Propulsion Systems in Water Tunnel

    Directory of Open Access Journals (Sweden)

    Nobuyuki Fujisawa

    1995-01-01

    agreement with the field experiment with prototype craft. Measurements are also made for the losses in the intake and the nozzle. The optimization study of the water jet systems is conducted by simulating the change of the nozzle outlet diameter with the variable nozzle arrangement. It is suggested that the nozzle outlet diameter should be decreased as the craft velocity increases to obtain an optimum propulsive efficiency in a wide range of craft velocity.

  6. Water sample-collection and distribution system

    Science.gov (United States)

    Brooks, R. R.

    1978-01-01

    Collection and distribution system samples water from six designated stations, filtered if desired, and delivers it to various analytical sensors. System may be controlled by Water Monitoring Data Acquisition System or operated manually.

  7. Open-ended response theory with polarizable embedding

    DEFF Research Database (Denmark)

    Steindal, Arnfinn Hykkerud; Beerepoot, Maarten T P; Ringholm, Magnus

    2016-01-01

    We present the theory and implementation of an open-ended framework for electric response properties at the level of Hartree-Fock and Kohn-Sham density functional theory that includes effects from the molecular environment modeled by the polarizable embedding (PE) model. With this new state......-of-the-art multiscale functionality, electric response properties to any order can be calculated for molecules embedded in polarizable atomistic molecular environments ranging from solvents to complex heterogeneous macromolecules such as proteins. In addition, environmental effects on multiphoton absorption (MPA...

  8. Compton scattering, meson exchange, and the polarizabilities of bound nucleons

    International Nuclear Information System (INIS)

    Feldman, G.; Mellendorf, K.E.; Eisenstein, R.A.; Federspiel, F.J.; Garino, G.; Igarashi, R.; Kolb, N.R.; Lucas, M.A.; MacGibbon, B.E.; Mize, W.K.; Nathan, A.M.; Pywell, R.E.; Wells, D.P.

    1996-01-01

    Elastic photon scattering cross sections on 16 O have been measured in the energy range 27 endash 108 MeV. These data are inconsistent with a conventional interpretation in which the electric and magnetic polarizabilities of the bound nucleon are unchanged from the free values and the meson-exchange seagull amplitude is taken in the zero-energy limit. Agreement with the data can be achieved by invoking either strongly modified polarizabilities or a substantial energy dependence to the meson-exchange seagull amplitude. It is argued that these seemingly different explanations are experimentally indistinguishable and probably physically equivalent. copyright 1996 The American Physical Society

  9. Blackbody-radiation correction to the polarizability of helium

    International Nuclear Information System (INIS)

    Puchalski, M.; Jentschura, U. D.; Mohr, P. J.

    2011-01-01

    The correction to the polarizability of helium due to blackbody radiation is calculated near room temperature. A precise theoretical determination of the blackbody radiation correction to the polarizability of helium is essential for dielectric gas thermometry and for the determination of the Boltzmann constant. We find that the correction, for not too high temperature, is roughly proportional to a modified hyperpolarizability (two-color hyperpolarizability), which is different from the ordinary hyperpolarizability of helium. Our explicit calculations provide a definite numerical result for the effect and indicate that the effect of blackbody radiation can be excluded as a limiting factor for dielectric gas thermometry using helium or argon.

  10. Total Water Management, the New Paradigm for Urban Water Systems

    Science.gov (United States)

    There is a growing need for urban water managers to take a more holistic view of their water resource systems as population growth, urbanization, and current resource management practices put different stresses on local water resources and urban infrastructure. Total Water Manag...

  11. Cooling water systems design using process integration

    CSIR Research Space (South Africa)

    Gololo, KV

    2010-09-01

    Full Text Available Cooling water systems are generally designed with a set of heat exchangers arranged in parallel. This arrangement results in higher cooling water flowrate and low cooling water return temperature thus reducing cooling tower efficiency. Previous...

  12. California community water systems inventory dataset, 2010

    Data.gov (United States)

    California Environmental Health Tracking Program — This data set contains information about all Community Water Systems in California. Data are derived from California Office of Drinking Water (ODW) Water Quality...

  13. Water management - management actions applied to water resources system

    International Nuclear Information System (INIS)

    Petkovski, Ljupcho; Tanchev, Ljubomir

    2001-01-01

    In this paper are presented a general description of water resource systems, a systematisation of the management tasks and the approaches for solution, including a review of methods used for solution of water management tasks and the fundamental postulates in the management. The management of water resources is a synonym for the management actions applied to water resource systems. It is a general term that unites planning and exploitation of the systems. The modern planning assumes separating the water racecourse part from the hydro technical part of the project. The water resource study is concerned with the solution for the resource problem. This means the parameters of the system are determined in parallel with the definition of the water utilisation regime. The hydro-technical part of the project is the design of structures necessary for the water resource solution. (Original)

  14. Small Drinking Water Systems Communication and Outreach ...

    Science.gov (United States)

    As part of our small drinking water systems efforts, this poster highlights several communications and outreach highlights that EPA's Office of Research and Development and Office of Water have been undertaking in collaboration with states and the Association of State Drinking Water Administrators. To share information at EPA's annual small drinking water systems workshop

  15. Heavy water upgrading system in the Fugen heavy water reactor

    International Nuclear Information System (INIS)

    Matsushita, T.; Susaki, S.

    1980-01-01

    The heavy water upgrading system, which is installed in the Fugen heavy water reactor (HWR) was designed to reuse degraded heavy water generated from the deuteration-dedeuteration of resin in the ion exchange column of the moderator purification system. The electrolysis method has been applied in this system on the basis of the predicted generation rate and concentration of degraded heavy water. The structural feature of the electrolytic cell is that it consists of dual cylindrical electrodes, instead of a diaphragm as in the case of conventional water electrolysis. 2 refs

  16. Theory and applications of atomic and ionic polarizabilities

    Energy Technology Data Exchange (ETDEWEB)

    Mitroy, J [School of Engineering, Charles Darwin University, Darwin NT 0909 (Australia); Safronova, M S [Department of Physics and Astronomy, University of Delaware, Newark, DE 19716 (United States); Clark, Charles W, E-mail: jxm107@rsphysse.anu.edu.a, E-mail: msafrono@udel.ed, E-mail: charles.clark@nist.go [Joint Quantum Institute, National Institute of Standards and Technology and the University of Maryland, Gaithersburg, MD 20899-8410 (United States)

    2010-10-28

    Atomic polarization phenomena impinge upon a number of areas and processes in physics. The dielectric constant and refractive index of any gas are examples of macroscopic properties that are largely determined by the dipole polarizability. When it comes to microscopic phenomena, the existence of alkaline-earth anions and the recently discovered ability of positrons to bind to many atoms are predominantly due to the polarization interaction. An imperfect knowledge of atomic polarizabilities is presently looming as the largest source of uncertainty in the new generation of optical frequency standards. Accurate polarizabilities for the group I and II atoms and ions of the periodic table have recently become available by a variety of techniques. These include refined many-body perturbation theory and coupled-cluster calculations sometimes combined with precise experimental data for selected transitions, microwave spectroscopy of Rydberg atoms and ions, refractive index measurements in microwave cavities, ab initio calculations of atomic structures using explicitly correlated wavefunctions, interferometry with atom beams and velocity changes of laser cooled atoms induced by an electric field. This review examines existing theoretical methods of determining atomic and ionic polarizabilities, and discusses their relevance to various applications with particular emphasis on cold-atom physics and the metrology of atomic frequency standards. (topical review)

  17. Hyperon polarizabilities in the bound-state soliton model

    International Nuclear Information System (INIS)

    Gobbi, C.; Scoccola, N.N.

    1996-01-01

    A detailed calculation of electric and magnetic static polarizabilities of octet hyperons is presented in the framework of the bound-state soliton model. Both seagull and dispersive contributions are considered, and the results are compared with different model predictions. (orig.)

  18. Molecular polarizabilities and susceptibilities from Frost-model wavefunctions

    International Nuclear Information System (INIS)

    Amos, A.T.; Yoffe, J.A.

    1975-01-01

    Average polarizabilities and susceptibilities of a number of molecules are computed from Frost-model wavefunctions using a form of symmetry-adapted double perturbation theory. The anisotropy of α and chi is found for a few molecules using the elliptical Gaussian form of the Frost model. The results obtained are in reasonable agreement with experiment and other calculated values

  19. Theory and applications of atomic and ionic polarizabilities

    International Nuclear Information System (INIS)

    Mitroy, J; Safronova, M S; Clark, Charles W

    2010-01-01

    Atomic polarization phenomena impinge upon a number of areas and processes in physics. The dielectric constant and refractive index of any gas are examples of macroscopic properties that are largely determined by the dipole polarizability. When it comes to microscopic phenomena, the existence of alkaline-earth anions and the recently discovered ability of positrons to bind to many atoms are predominantly due to the polarization interaction. An imperfect knowledge of atomic polarizabilities is presently looming as the largest source of uncertainty in the new generation of optical frequency standards. Accurate polarizabilities for the group I and II atoms and ions of the periodic table have recently become available by a variety of techniques. These include refined many-body perturbation theory and coupled-cluster calculations sometimes combined with precise experimental data for selected transitions, microwave spectroscopy of Rydberg atoms and ions, refractive index measurements in microwave cavities, ab initio calculations of atomic structures using explicitly correlated wavefunctions, interferometry with atom beams and velocity changes of laser cooled atoms induced by an electric field. This review examines existing theoretical methods of determining atomic and ionic polarizabilities, and discusses their relevance to various applications with particular emphasis on cold-atom physics and the metrology of atomic frequency standards. (topical review)

  20. Polarizability and Aqueous Solvation of the Sulfate Dianion

    Czech Academy of Sciences Publication Activity Database

    Jungwirth, Pavel; Curtis, J. E.; Tobias, D. J.

    2003-01-01

    Roč. 367, - (2003), s. 704-710 ISSN 0009-2614 R&D Projects: GA MŠk LN00A032 Institutional research plan: CEZ:AV0Z4040901 Keywords : polarizability * aqueous solvation * dianion Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.438, year: 2003

  1. Polarizability effects on the structure and dynamics of ionic liquids

    Energy Technology Data Exchange (ETDEWEB)

    Cavalcante, Ary de Oliveira, E-mail: arycavalcante@ufam.edu.br [Institute of Chemistry, University of Campinas – UNICAMP, Cx. P. 6154, Campinas, SP 13084-862 (Brazil); Departamento de Química, Universidade Federal do Amazonas, Av. Rodrigo Octávio, 6200, Coroado, Manaus, AM (Brazil); Ribeiro, Mauro C. C. [Laboratório de Espectroscopia Molecular, Instituto de Química, Universidade de São Paulo, São Paulo, SP C.P. 26077, 05513 970 São Paulo, SP (Brazil); Skaf, Munir S. [Institute of Chemistry, University of Campinas – UNICAMP, Cx. P. 6154, Campinas, SP 13084-862 (Brazil)

    2014-04-14

    Polarization effects on the structure and dynamics of ionic liquids are investigated using molecular dynamics simulations. Four different ionic liquids were simulated, formed by the anions Cl{sup −} and PF{sub 6}{sup −}, treated as single fixed charge sites, and the 1-n-alkyl-3-methylimidazolium cations (1-ethyl and 1-butyl-), which are polarizable. The partial charge fluctuation of the cations is provided by the electronegativity equalization model (EEM) and a complete parameter set for the cations electronegativity (χ) and hardness (J) is presented. Results obtained from a non-polarizable model for the cations are also reported for comparison. Relative to the fixed charged model, the equilibrium structure of the first solvation shell around the imidazolium cations shows that inclusion of EEM polarization forces brings cations closer to each other and that anions are preferentially distributed above and below the plane of the imidazolium ring. The polarizable model yields faster translational and reorientational dynamics than the fixed charges model in the rotational-diffusion regime. In this sense, the polarizable model dynamics is in better agreement with the experimental data.

  2. Substituent effects of the alkyl groups: Polarity vs. polarizability

    Czech Academy of Sciences Publication Activity Database

    Exner, Otto; Böhm, S.

    -, č. 17 (2007), s. 2870-2876 ISSN 1434-193X Institutional research plan: CEZ:AV0Z40550506 Keywords : density functional calculations * hyperconjugation * inductive effect * polarizability Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.914, year: 2007

  3. A coarse-grained polarizable force field for the ionic liquid 1-butyl-3-methylimidazolium hexafluorophosphate

    Science.gov (United States)

    Zeman, Johannes; Uhlig, Frank; Smiatek, Jens; Holm, Christian

    2017-12-01

    We present a coarse-grained polarizable molecular dynamics force field for the ionic liquid 1-butyl-3-methylimidazolium hexafluorophosphate ([BMIm][PF6]). For the treatment of electronic polarizability, we employ the Drude model. Our results show that the new explicitly polarizable force field reproduces important static and dynamic properties such as mass density, enthalpy of vaporization, diffusion coefficients, or electrical conductivity in the relevant temperature range. In situations where an explicit treatment of electronic polarizability might be crucial, we expect the force field to be an improvement over non-polarizable models, while still profiting from the reduction of computational cost due to the coarse-grained representation.

  4. Water reactive hydrogen fuel cell power system

    Science.gov (United States)

    Wallace, Andrew P; Melack, John M; Lefenfeld, Michael

    2014-01-21

    A water reactive hydrogen fueled power system includes devices and methods to combine reactant fuel materials and aqueous solutions to generate hydrogen. The generated hydrogen is converted in a fuel cell to provide electricity. The water reactive hydrogen fueled power system includes a fuel cell, a water feed tray, and a fuel cartridge to generate power for portable power electronics. The removable fuel cartridge is encompassed by the water feed tray and fuel cell. The water feed tray is refillable with water by a user. The water is then transferred from the water feed tray into a fuel cartridge to generate hydrogen for the fuel cell which then produces power for the user.

  5. Role of polarizability in the 3H(d,n)4He reaction

    International Nuclear Information System (INIS)

    Belyaev, V.B.; Kuzmichev, V.E.; Peresypkin, V.V.; Zepalova, M.L.

    1987-01-01

    The influence is investigated of the deuteron electric dipole polarizability on the cross section, astrophysical S-factor, and the yield of helium nuclei in the 3 H(d,n) 4 He reaction in the region of extremely low energies. Prediction is made of the existence of narrow maximum in the cross section at energies of an incident triton lower that 10 keV produced by the action of an attractive polarization potential in the d 3 H system. The growth of the cross section of d 3 H reaction increases the yield of 4 He nuclei at temperatures lower than keV

  6. Validation of PM6 & PM7 semiempirical methods on polarizability calculations

    Science.gov (United States)

    Praveen, P. A.; Babu, R. Ramesh; Ramamurthi, K.

    2015-06-01

    Modern semiempirical methods such as PM6 and PM7 are often used to explore the electronic structure dependent properties of molecules. In this work we report the evaluation of PM6 and PM7 methods towards linear and nonlinear optical polarizability calculations for different molecules and solid nanoclusters. The results are compared with reported experimental results as well as theoretical results from other high level theories for the same systems. It is found that both methods produce accurate results for small molecules and the accuracy increases with the increase in asymmetry of the medium sized organic molecules and accuracy reduces for solid nanoclusters.

  7. Validation of PM6 & PM7 semiempirical methods on polarizability calculations

    Energy Technology Data Exchange (ETDEWEB)

    Praveen, P. A.; Babu, R. Ramesh, E-mail: rampap2k@yahoo.co.in [Crystal Growth and Thin film Laboratory, Department of Physics, Bharathidasan University, Tiruchirappalli-620024, Tamilnadu (India); Ramamurthi, K. [Department of Physics and Nanotechnology, Faculty of Engineering and Technology, SRM University, Kattankulathur – 603 203, Tamil Nadu (India)

    2015-06-24

    Modern semiempirical methods such as PM6 and PM7 are often used to explore the electronic structure dependent properties of molecules. In this work we report the evaluation of PM6 and PM7 methods towards linear and nonlinear optical polarizability calculations for different molecules and solid nanoclusters. The results are compared with reported experimental results as well as theoretical results from other high level theories for the same systems. It is found that both methods produce accurate results for small molecules and the accuracy increases with the increase in asymmetry of the medium sized organic molecules and accuracy reduces for solid nanoclusters.

  8. Validation of PM6 & PM7 semiempirical methods on polarizability calculations

    International Nuclear Information System (INIS)

    Praveen, P. A.; Babu, R. Ramesh; Ramamurthi, K.

    2015-01-01

    Modern semiempirical methods such as PM6 and PM7 are often used to explore the electronic structure dependent properties of molecules. In this work we report the evaluation of PM6 and PM7 methods towards linear and nonlinear optical polarizability calculations for different molecules and solid nanoclusters. The results are compared with reported experimental results as well as theoretical results from other high level theories for the same systems. It is found that both methods produce accurate results for small molecules and the accuracy increases with the increase in asymmetry of the medium sized organic molecules and accuracy reduces for solid nanoclusters

  9. Sustainable Water Use System of Artesian Water in Alluvial Fan

    Science.gov (United States)

    Kishi, K.; Tsujimura, M.; Tase, N.

    2013-12-01

    The traditional water use system, developed with the intelligence of the local residents, usually takes advantage of local natural resources and is considered as a sustainable system, because of its energy saving(only forces of nature). For this reason, such kind of water use system is also recommended in some strategic policies for the purpose of a symbiosis between nature and human society. Therefore, it is important to clarify the relationship between human activities and water use systems. This study aims to clarify the mechanism of traditional water use processes in alluvial fan, and in addition, to investigate the important factors which help forming a sustainable water use system from the aspects of natural conditions and human activities. The study area, an alluvial fan region named Adogawa, is located in Shiga Prefecture, Japan and is in the west of Biwa Lake which is the largest lake in Japan. In this alluvial region where the land use is mainly occupied by settlements and paddy fields, a groundwater flowing well system is called "kabata" according to local tradition. During field survey, we took samples of groundwater, river water and lake water as well as measured the potential head of groundwater. The results showed that the upper boundary of flowing water was approximately 88m amsl, which is basically the same as the results reported by Kishi and Kanno (1966). In study area, a rapid increase of water pumping for domestic water use and melting snow during last 50 years, even if the irrigation area has decreased about 30% since 1970, and this fact may cause a decrease in recharge rate to groundwater. However, the groundwater level didn't decline based on the observed results, which is probably contributed by some water conservancy projects on Biwa Lake which maintained the water level of the lake. All the water samples are characterized by Ca-HCO3 type and similar stable isotopic value of δD and δ18O. Groundwater level in irrigation season is higher

  10. Silver disinfection in water distribution systems

    Science.gov (United States)

    Silvestry Rodriguez, Nadia

    Silver was evaluated as disinfectant to maintain water quality in water distribution system. It was used to inhibit growth of two opportunistic bacteria in planktonik form and in biofilm formation in Robbins devices with stainless steel and PVC surfaces. The results of this work show that silver is a potential secondary disinfectant to be used in water distribution systems.

  11. Combined air and water pollution control system

    Science.gov (United States)

    Wolverton, Billy C. (Inventor); Jarrell, Lamont (Inventor)

    1990-01-01

    A bioaquatic air pollution control system for controlling both water and atmospheric pollution is disclosed. The pollution control system includes an exhaust for directing polluted gases out of a furnace and a fluid circulating system which circulates fluid, such as waste water, from a source, past the furnace where the fluid flow entrains the pollutants from the furnace. The combined fluid and pollutants are then directed through a rock/plant/microbial filtering system. A suction pump pumps the treated waste water from the filter system past the exhaust to again entrain more pollutants from the furnace where they are combined with the fluid (waste water) and directed to the filter system.

  12. Greening the global water system

    Science.gov (United States)

    Hoff, H.; Falkenmark, M.; Gerten, D.; Gordon, L.; Karlberg, L.; Rockström, J.

    2010-04-01

    SummaryRecent developments of global models and data sets enable a new, spatially explicit and process-based assessment of green and blue water in food production and trade. An initial intercomparison of a range of different (hydrological, vegetation, crop, water resources and economic) models, confirms that green water use in global crop production is about 4-5 times greater than consumptive blue water use. Hence, the full green-to-blue spectrum of agricultural water management options needs to be used when tackling the increasing water gap in food production. The different models calculate considerable potentials for complementing the conventional approach of adding irrigation, with measures to increase water productivity, such as rainwater harvesting, supplementary irrigation, vapour shift and soil and nutrient management. Several models highlight Africa, in particular sub-Saharan Africa, as a key region for improving water productivity in agriculture, by implementing these measures. Virtual water trade, mostly based on green water, helps to close the water gap in a number of countries. It is likely to become even more important in the future, when inequities in water availability are projected to grow, due to climate, population and other drivers of change. Further model developments and a rigorous green-blue water model intercomparison are proposed, to improve simulations at global and regional scale and to enable tradeoff analyses for the different adaptation options.

  13. Power System Operations With Water Constraints

    Science.gov (United States)

    Qiu, F.; Wang, J.

    2015-12-01

    The interdependency between water and energy, although known for many decades, has not received enough attention until recent events under extreme weather conditions (especially droughts). On one hand, water and several types of energy supplies have become increasingly scarce; the demand on water and energy continues to grow. On the other hand, the climate change has become more and more disruptive (i.e., intensity and frequency of extreme events), causing severe challenges to both systems simultaneously. Water and energy systems have become deeply coupled and challenges from extreme weather events must be addressed in a coordinated way across the two systems.In this work, we will build quantitative models to capture the interactions between water and energy systems. We will incorporate water constraints in power system operations and study the impact of water scarcity on power system resilience.

  14. AMOEBA Polarizable Force Field Parameters of the Heme Cofactor in Its Ferrous and Ferric Forms.

    Science.gov (United States)

    Wu, Xiaojing; Clavaguera, Carine; Lagardère, Louis; Piquemal, Jean-Philip; de la Lande, Aurélien

    2018-04-16

    We report the first parameters of the heme redox cofactors for the polarizable AMOEBA force field in both the ferric and ferrous forms. We consider two types of complexes, one with two histidine side chains as axial ligands and one with a histidine and a methionine side chain as ligands. We have derived permanent multipoles from second-order Møller-Plesset perturbation theory (MP2). The sets of parameters have been validated in a first step by comparison of AMOEBA interaction energies of heme and a collection of biologically relevant molecules with MP2 and Density Functional Theory (DFT) calculations. In a second validation step, we consider interaction energies with large aggregates comprising around 80 H 2 O molecules. These calculations are repeated for 30 structures extracted from semiempirical PM7 DM simulations. Very encouraging agreement is found between DFT and the AMOEBA force field, which results from an accurate treatment of electrostatic interactions. We finally report long (10 ns) MD simulations of cytochromes in two redox states with AMOEBA testing both the 2003 and 2014 AMOEBA water models. These simulations have been carried out with the TINKER-HP (High Performance) program. In conclusion, owing to their ubiquity in biology, we think the present work opens a wide array of applications of the polarizable AMOEBA force field on hemeproteins.

  15. Sustainable Soil Water Management Systems

    OpenAIRE

    Basch, G.; Kassam, A.; Friedrich, T.; Santos, F.L.; Gubiani, P.I.; Calegari, A.; Reichert, J.M.; dos Santos, D.R.

    2012-01-01

    Soil quality and its management must be considered as key elements for an effective management of water resources, given that the hydrological cycle and land management are intimately linked (Bossio et al. 2007). Soil degradation has been described by Bossio et al. (2010) as the starting point of a negative cycle of soil-water relationships, creating a positive, self-accelerating feedback loop with important negative impacts on water cycling and water productivity. Therefore, sustainable soil...

  16. Implementation of extended Lagrangian dynamics in GROMACS for polarizable simulations using the classical Drude oscillator model.

    Science.gov (United States)

    Lemkul, Justin A; Roux, Benoît; van der Spoel, David; MacKerell, Alexander D

    2015-07-15

    Explicit treatment of electronic polarization in empirical force fields used for molecular dynamics simulations represents an important advancement in simulation methodology. A straightforward means of treating electronic polarization in these simulations is the inclusion of Drude oscillators, which are auxiliary, charge-carrying particles bonded to the cores of atoms in the system. The additional degrees of freedom make these simulations more computationally expensive relative to simulations using traditional fixed-charge (additive) force fields. Thus, efficient tools are needed for conducting these simulations. Here, we present the implementation of highly scalable algorithms in the GROMACS simulation package that allow for the simulation of polarizable systems using extended Lagrangian dynamics with a dual Nosé-Hoover thermostat as well as simulations using a full self-consistent field treatment of polarization. The performance of systems of varying size is evaluated, showing that the present code parallelizes efficiently and is the fastest implementation of the extended Lagrangian methods currently available for simulations using the Drude polarizable force field. © 2015 Wiley Periodicals, Inc.

  17. Advanced Mars Water Acquisition System, Phase I

    Data.gov (United States)

    National Aeronautics and Space Administration — The Advanced Mars Water Acquisition System (AMWAS) recovers and purifies water from Mars soils for oxygen and fuel production, life support, food production, and...

  18. Design data brochure: Solar hot water system

    Science.gov (United States)

    1978-01-01

    A design calculation is detailed for a single-family residence housing a family of four in a nonspecific geographical area. The solar water heater system is designed to provide 80 gallons of 140 F hot water per day.

  19. Measurement of the charged pion polarizability at COMPASS

    International Nuclear Information System (INIS)

    Nagel, Thiemo Christian Ingo

    2012-01-01

    The reaction π - +Z→π - +γ+Z in which a photon is produced by a beam pion scattering off a quasi-real photon of the Coulomb field of the target nucleus is identified experimentally by the tiny magnitude of the momentum transfer to the nucleus. This process gives access to the charged pion polarizabilities α π and β π whose experimental determination constitutes an important test of Chiral Perturbation Theory. In this work, the pion polarizability is obtained as α π =(1.9±0.7 stat. ±0.8 syst. ) x 10 -4 fm 3 from data taken with 190 GeV/c hadron beam provided by SPS to the COMPASS experiment at CERN in November 2009 and under the assumption of α π +β π =0.

  20. Measurement of the charged pion polarizability at COMPASS

    Energy Technology Data Exchange (ETDEWEB)

    Nagel, Thiemo Christian Ingo

    2012-09-26

    The reaction {pi}{sup -}+Z{yields}{pi}{sup -}+{gamma}+Z in which a photon is produced by a beam pion scattering off a quasi-real photon of the Coulomb field of the target nucleus is identified experimentally by the tiny magnitude of the momentum transfer to the nucleus. This process gives access to the charged pion polarizabilities {alpha}{sub {pi}} and {beta}{sub {pi}} whose experimental determination constitutes an important test of Chiral Perturbation Theory. In this work, the pion polarizability is obtained as {alpha}{sub {pi}}=(1.9{+-}0.7{sub stat.}{+-}0.8{sub syst.}) x 10{sup -4} fm{sup 3} from data taken with 190 GeV/c hadron beam provided by SPS to the COMPASS experiment at CERN in November 2009 and under the assumption of {alpha}{sub {pi}}+{beta}{sub {pi}}=0.

  1. Detecting Stealth Dark Matter Directly through Electromagnetic Polarizability.

    Science.gov (United States)

    Appelquist, T; Berkowitz, E; Brower, R C; Buchoff, M I; Fleming, G T; Jin, X-Y; Kiskis, J; Kribs, G D; Neil, E T; Osborn, J C; Rebbi, C; Rinaldi, E; Schaich, D; Schroeder, C; Syritsyn, S; Vranas, P; Weinberg, E; Witzel, O

    2015-10-23

    We calculate the spin-independent scattering cross section for direct detection that results from the electromagnetic polarizability of a composite scalar "stealth baryon" dark matter candidate, arising from a dark SU(4) confining gauge theory-"stealth dark matter." In the nonrelativistic limit, electromagnetic polarizability proceeds through a dimension-7 interaction leading to a very small scattering cross section for dark matter with weak-scale masses. This represents a lower bound on the scattering cross section for composite dark matter theories with electromagnetically charged constituents. We carry out lattice calculations of the polarizability for the lightest "baryon" states in SU(3) and SU(4) gauge theories using the background field method on quenched configurations. We find the polarizabilities of SU(3) and SU(4) to be comparable (within about 50%) normalized to the stealth baryon mass, which is suggestive for extensions to larger SU(N) groups. The resulting scattering cross sections with a xenon target are shown to be potentially detectable in the dark matter mass range of about 200-700 GeV, where the lower bound is from the existing LUX constraint while the upper bound is the coherent neutrino background. Significant uncertainties in the cross section remain due to the more complicated interaction of the polarizablity operator with nuclear structure; however, the steep dependence on the dark matter mass, 1/m(B)(6), suggests the observable dark matter mass range is not appreciably modified. We briefly highlight collider searches for the mesons in the theory as well as the indirect astrophysical effects that may also provide excellent probes of stealth dark matter.

  2. Experimental Constraints on Polarizability Corrections to Hydrogen Hyperfine Structure

    International Nuclear Information System (INIS)

    Nazaryan, Vahagn; Carlson, Carl E.; Griffioen, Keith A.

    2006-01-01

    We present a state-of-the-art evaluation of the polarizability corrections--the inelastic nucleon corrections--to the hydrogen ground-state hyperfine splitting using analytic fits to the most recent data. We find a value Δ pol =1.3±0.3 ppm. This is 1-2 ppm smaller than the value of Δ pol deduced using hyperfine splitting data and elastic nucleon corrections obtained from modern form factor fits

  3. Time reversal violating nuclear polarizability and atomic electric dipole moment

    International Nuclear Information System (INIS)

    Ginges, J.S.M.; Flambaum, V.V.; Mititelu, G.

    2000-01-01

    Full text: We propose a nuclear mechanism which can induce an atomic electric dipole moment (EDM). The interaction of external electric E and magnetic H fields with nuclear electric and magnetic dipole moments, d and ,u, gives rise to an energy shift, U= -β ik E i H k , where β ik is the nuclear polarizability. Parity and time invariance violating (P,T-odd) nuclear forces generate a mixed P,T-odd nuclear polarizability, whereψ 0 and ψ n are P,T-odd perturbed ground and excited nuclear states, respectively. In the case of a heavy spherical nucleus with a single unpaired nucleon, the perturbed wavefunctions are U = -β ik E i H k , where ξis a constant proportional to the strength of the nuclear P,T-odd interaction, σ is the nuclear spin operator, and ψ n is an unperturbed wavefunction. There are both scalar and tensor contributions to the nuclear P,T-odd polarizability. An atomic EDM is induced by the interaction of the fields of an unpaired electron in an atom with the P,T-odd perturbed atomic nucleus. An estimate for the value of this EDM has been made. The measurements of atomic EDMs can provide information about P,T-odd nuclear forces and test models of CP-violation

  4. Biofilm formation in a hot water system

    DEFF Research Database (Denmark)

    Bagh, L.K.; Albrechtsen, Hans-Jørgen; Arvin, Erik

    2002-01-01

    The biofilm formation rate was measured in situ in a hot water system in an apartment building by specially designed sampling equipment, and the net growth of the suspended bacteria was measured by incubation of water samples with the indigeneous bacteria. The biofilm formation rate reached......, in the sludge, or in the water from the distribution system was negligible. This indicated that bacterial growth took place on the inner surfaces in the hot water system and biofilm formation and detachment of bacteria could account for most of the suspended bacteria actually measured in hot water. Therefore...

  5. Regional ground-water system

    International Nuclear Information System (INIS)

    Long, J.

    1985-01-01

    The Containment and Isolation Working Group considered issues related to the postclosure behavior of repositories in crystalline rock. This working group was further divided into subgroups to consider the progress since the 1978 GAIN Symposium and identify research needs in the individual areas of regional ground-water flow, ground-water travel time, fractional release, and cumulative release. The analysis and findings of the Ground-Water Regime Subgroup are presented

  6. Napa Earthquake impact on water systems

    Science.gov (United States)

    Wang, J.

    2014-12-01

    South Napa earthquake occurred in Napa, California on August 24 at 3am, local time, and the magnitude is 6.0. The earthquake was the largest in SF Bay Area since the 1989 Loma Prieta earthquake. Economic loss topped $ 1 billion. Wine makers cleaning up and estimated the damage on tourism. Around 15,000 cases of lovely cabernet were pouring into the garden at the Hess Collection. Earthquake potentially raise water pollution risks, could cause water crisis. CA suffered water shortage recent years, and it could be helpful on how to prevent underground/surface water pollution from earthquake. This research gives a clear view on drinking water system in CA, pollution on river systems, as well as estimation on earthquake impact on water supply. The Sacramento-San Joaquin River delta (close to Napa), is the center of the state's water distribution system, delivering fresh water to more than 25 million residents and 3 million acres of farmland. Delta water conveyed through a network of levees is crucial to Southern California. The drought has significantly curtailed water export, and salt water intrusion reduced fresh water outflows. Strong shaking from a nearby earthquake can cause saturated, loose, sandy soils liquefaction, and could potentially damage major delta levee systems near Napa. Napa earthquake is a wake-up call for Southern California. It could potentially damage freshwater supply system.

  7. Grey water treatment systems: A review

    NARCIS (Netherlands)

    Abu-Ghunmi, L.N.A.H.; Zeeman, G.; Fayyad, M.; Lier, van J.B.

    2011-01-01

    This review aims to discern a treatment for grey water by examining grey water characteristics, reuse standards, technology performance and costs. The review reveals that the systems for treating grey water, whatever its quality, should consist of processes that are able to trap pollutants with a

  8. Smart Water Conservation System for Irrigated Landscape

    Science.gov (United States)

    2016-05-01

    controllers, centralized and site-specific sensor inputs, leak detection sensors, and the use of harvested water (i.e., rainwater and air condition water ...include ET functionality with soil moisture sensor, and leak detection via flow meter. ESTCP Final Report Smart Water Conservation System 58... leakage . The minimum static pressure was not achieved because tank water levels were less than 10 feet in the selected low profile tank.) Adjust break

  9. Dynamic dipole polarizabilities of the Li atom and the Be+ ion

    International Nuclear Information System (INIS)

    Tang Liyan; Yan Zongchao; Shi Tingyun; Mitroy, J.

    2010-01-01

    The dynamic dipole polarizabilities for Li atoms and Be + ions in the 2 2 S and 2 2 P states are calculated using the variational method with a Hylleraas basis. The present polarizabilities represent the definitive values in the nonrelativistic limit. Corrections due to relativistic effects are also estimated. Analytic representations of the polarizabilities for frequency ranges encompassing the n=3 excitations are presented. The recommended polarizabilities for 7 Li and 9 Be + are 164.11±0.03 a 0 3 and 24.489±0.004 a 0 3 , respectively.

  10. Physical Principles of Development of the State Standard of Biological Cell Polarizability

    Science.gov (United States)

    Shuvalov, G. V.; Generalov, K. V.; Generalov, V. M.; Kruchinina, M. V.; Koptev, E. S.; Minin, O. V.; Minin, I. V.

    2018-03-01

    A new state standard of biological cell polarizability based on micron-size latex particles has been developed. As a standard material, it is suggested to use polystyrene. Values of the polarizability calculated for erythrocytes and values of the polarizability of micron-size spherical latex particles measured with measuring-computing complexes agree within the limits of satisfactory relative error. The Standard allows one the unit of polarizability measurements [m3] to be assigned to cells and erythrocytes for the needs of medicine.

  11. Chiral model predictions for electromagnetic polarizabilities of the nucleon: A 'consumer report'

    International Nuclear Information System (INIS)

    Broniowski, W.

    1992-01-01

    This contribution has two parts: (1) The author critically discusses predictions for the electromagnetic polarizabilities of the nucleon obtained in two different approaches: (a) hedgehog models (HM), such as Skyrmions, chiral quark models, hybrid bags, NJL etc., and (b) chiral perturbation theory (χPT). (2) The author shows new results obtained in HM: N c -counting of polarizabilities, splitting of the neutron and proton polarizabilities (he argues that α n > α p in models with pionic clouds), relevance of dispersive terms in the magnetic polarizability β, important role of the Δ resonance in pionic loops, and the effects of non-minimal substitution terms in the effective lagrangian. 3 refs

  12. Functional systems of a pressurized water reactor

    International Nuclear Information System (INIS)

    Heinzel, V.

    1982-01-01

    The main topics, discussed in the present paper, are: - Principle design of the reactor coolant system - reactor pressure vessel with internals - containment design - residual heat removal and emergency cooling systems - nuclear component cooling systems - emergency feed water systems - plant electric power supply system. (orig./RW)

  13. Kansas Water Quality Action Targeting System (KATS)

    Data.gov (United States)

    Kansas Data Access and Support Center — This system is a revision of the original KATS system developed in 1990 as a tool to aid resource managers target Kansas valuable and vulnerable water resources for...

  14. Defect and Innovation of Water Rights System

    Institute of Scientific and Technical Information of China (English)

    Zhou Bin

    2008-01-01

    The rare deposition of water resources conflicts with its limitless demand. This determined the existence of the water rights transaction system. The implementation of the water rights transaction system requires clarifying the definition of water re-source fight above all distinctly. At present, it is a kind of common right system arrangement which needs the Chinese government to dispose of water resources. Though a series of management sys-tems guaranteed the government's supply of water resource, it hindered the development of the water market seriously and caused the utilization of water resources to stay in the inefficient or low efficient state for a long time. Thus, we should change the government's leading role in the resource distribution and really rely on the market to carry on the water rights trade and transac-tion. In this way, the water rights could become a kind of private property right relatively, and circulate freely in the market. As a result of this, we should overcome the defects of common right, make its external performance internalized maximally and achieve the optimized water resource disposition and use it more effec-tively.

  15. Solar PV energy for water pumping system

    International Nuclear Information System (INIS)

    Mahar, F.

    1997-01-01

    The paper provides an introduction into understanding the relative merits, characteristics, including economics, of photovoltically powered water pumping systems. Although more than 10,000 photovoltaic pumping systems are known to be operating through out the world, many potential users do not know how to decide weather feasibility assessment, and system procurement so that the reader can made an informed decision about water pumping systems, especially those powered with photovoltaics. (author)

  16. Basics of Solar Heating & Hot Water Systems.

    Science.gov (United States)

    American Inst. of Architects, Washington, DC.

    In presenting the basics of solar heating and hot water systems, this publication is organized from the general to the specific. It begins by presenting functional and operational descriptions of solar heating and domestic hot water systems, outlining the basic concepts and terminology. This is followed by a description of solar energy utilization…

  17. Rotating Ceramic Water Filter Discs System for Water Filtration

    Directory of Open Access Journals (Sweden)

    Riyadh Z. Al Zubaidy

    2017-04-01

    Full Text Available This work aimed to design, construct and operate a new laboratory scale water filtration system. This system was used to examine the efficiency of two ceramic filter discs as a medium for water filtration. These filters were made from two different ceramic mixtures of local red clay, sawdust, and water. The filtration system was designed with two rotating interfered modules of these filters. Rotating these modules generates shear force between water and the surfaces of filter discs of the filtration modules that works to reduce thickness of layer of rejected materials on the filters surfaces. Each module consists of seven filtration units and each unit consists of two ceramic filter discs. The average measured hydraulic conductivity of the first module was 13.7mm/day and that for the second module was 50mm/day. Results showed that the water filtration system can be operated continuously with a constant flow rate and the filtration process was controlled by a skin thin layer of rejected materials. The ceramic water filters of both filtration modules have high removal efficiency of total suspended solids up to 100% and of turbidity up to 99.94%.

  18. Wash water waste pretreatment system

    Science.gov (United States)

    1977-01-01

    Investigations were completed on wash waters based on each candidate personal cleansing agent. Evaluations of coagulants, antifoam agents, and the effect of promising antifoams on the chemical precipitation were included. Based on these evaluations two candidate soaps as well as their companion antifoam agents were selected for further work. Operating parameters included the effect of soap concentration, ferric chloride concentration, duration of mixing, and pore size of depth filters on the degree of soap removal. The effect of pressure on water flow through filter cartridges and on the rate of decline of water flow was also investigated. The culmination of the program was the recommendation of a pretreatment concept based on chemical precipitation followed by pressure filtration.

  19. Submersible purification system for radioactive water

    Science.gov (United States)

    Abbott, Michael L.; Lewis, Donald R.

    1989-01-01

    A portable, submersible water purification system for use in a pool of water containing radioactive contamination includes a prefilter for filtering particulates from the water. A resin bed is then provided for removal of remaining dissolved, particulate, organic, and colloidal impurities from the prefiltered water. A sterilizer then sterilizes the water. The prefilter and resin bed are suitably contained and are submerged in the pool. The sterilizer is water tight and located at the surface of the pool. The water is circulated from the pool through the prefilter, resin bed, and sterilizer by suitable pump or the like. In the preferred embodiment, the resin bed is contained within a tank which stands on the bottom of the pool and to which a base mounting the prefilter and pump is attached. An inlet for the pump is provided adjacent the bottom of the pool, while the sterilizer and outlet for the system is located adjacent the top of the pool.

  20. Water system integration of a chemical plant

    International Nuclear Information System (INIS)

    Zheng Pingyou; Feng Xiao; Qian Feng; Cao Dianliang

    2006-01-01

    Water system integration can minimize both the freshwater consumption and the wastewater discharge of a plant. In industrial applications, it is the key to determine reasonably the contaminants and the limiting concentrations, which will decide the freshwater consumption and wastewater discharge of the system. In this paper, some rules to determine the contaminants and the limiting concentrations are proposed. As a case study, the water system in a chemical plant that produces sodium hydroxide and PVC (polyvinyl chloride) is integrated. The plant consumes a large amount of freshwater and discharges a large amount of wastewater, so minimization of both the freshwater consumption and the wastewater discharge is very important to it. According to the requirements of each water using process on the water used in it, the contaminants and the limiting concentrations are determined. Then, the optimal water reuse scheme is firstly studied based on the water network with internal water mains. To reduce the freshwater consumption and the wastewater discharge further, decentralized regeneration recycling is considered. The water using network is simplified by mixing some of the used water. After the water system integration, the freshwater consumption is reduced 25.5%, and the wastewater discharge is reduced 48%

  1. Preoperational test report, raw water system

    Energy Technology Data Exchange (ETDEWEB)

    Clifton, F.T.

    1997-10-29

    This represents the preoperational test report for the Raw Water System, Project W-030. Project W-030 provides a ventilation upgrade for the four Aging Waste Facility tanks. The system supplies makeup water to the W-030 recirculation evaporative cooling towers for tanks AY1O1, AY102, AZ1O1, AZ102. The Raw Water pipe riser and associated strainer and valving is located in the W-030 diesel generator building. The tests verify correct system operation and correct indications displayed by the central Monitor and Control System.

  2. Preoperational test report, raw water system

    International Nuclear Information System (INIS)

    Clifton, F.T.

    1997-01-01

    This represents the preoperational test report for the Raw Water System, Project W-030. Project W-030 provides a ventilation upgrade for the four Aging Waste Facility tanks. The system supplies makeup water to the W-030 recirculation evaporative cooling towers for tanks AY1O1, AY102, AZ1O1, AZ102. The Raw Water pipe riser and associated strainer and valving is located in the W-030 diesel generator building. The tests verify correct system operation and correct indications displayed by the central Monitor and Control System

  3. PWR secondary water chemistry diagnostic system

    International Nuclear Information System (INIS)

    Miyazaki, S.; Hattori, T.; Yamauchi, S.; Kato, A.; Suganuma, S.; Yoshikawa, T.

    1989-01-01

    Water chemistry control is one of the most important tasks in order to maintain the reliability of plant equipments and extend operating life of the plant. We developed an advanced water chemistry management system which is able to monitor and diagnose secondary water chemistry. A prototype system had been installed at one plant in Japan since Nov. 1986 in order to evaluate system performance and man-machine interface. The diagnosis system has been successfully tested off line using synthesized plant data for various cases. We are continuing to improve the applicability and develop new technology which make it evaluate steam generator crevice chemistry. (author)

  4. Water turbine system and method of operation

    Science.gov (United States)

    Costin, Daniel P.

    2010-06-15

    A system for providing electrical power from a current turbine is provided. The system includes a floatation device and a mooring. A water turbine structure is provided having an upper and lower portion wherein the lower portion includes a water fillable chamber. A plurality of cables are used to couple the system where a first cable couples the water turbine to the mooring and a second cable couples the floatation device to the first cable. The system is arranged to allow the turbine structure to be deployed and retrieved for service, repair, maintenance and redeployment.

  5. Accurate values of polarizabilities from Rydberg states

    International Nuclear Information System (INIS)

    Patil, S.H.

    1997-01-01

    From the theoretical point of view, there are several properties of Rydberg states which are of interest, interaction of Rydberg atoms with each other, scattering of electrons from Rydberg atoms, interaction of Rydberg atoms with external electromagnetic fields, etc. In this paper the discussion is confined to the particular aspect: the deviations of the energies of Rydberg states from hydrogenic energies, their calculations and their implications from the properties of the core, i.e. the system that remains after Rydberg electron is removed

  6. Water hammer analysis in a water distribution system

    Directory of Open Access Journals (Sweden)

    John Twyman

    2017-04-01

    Full Text Available The solution to water hammer in a water distribution system (WDS is shown by applying three hybrid methods (HM based on the Box’s scheme, McCormack's method and Diffusive Scheme. Each HM formulation in conjunction with their relative advantages and disadvantages are reviewed. The analyzed WDS has pipes with different lengths, diameters and wave speeds, being the Courant number different in each pipe according to the adopted discretization. The HM results are compared with the results obtained by the Method of Characteristics (MOC. In reviewing the numerical attenuation, second order schemes based on Box and McCormack are more conservative from a numerical point of view, being recommendable their application in the analysis of water hammer in water distribution systems.

  7. Energy costs and Portland water supply system

    Energy Technology Data Exchange (ETDEWEB)

    Elliott, W.M.; Hawley, R.P.

    1981-10-01

    The changing role of electrical energy on the Portland, Oregon, municipal-water-supply system is presented. Portland's actions in energy conservation include improved operating procedures, pump modifications, and modifications to the water system to eliminate pumping. Portland is implementing a small hydroelectric project at existing water-supply dams to produce an additional source of power for the area. Special precautions in construction and operation are necessary to protect the high quality of the water supply. 2 references, 7 figures.

  8. Screening reactor steam/water piping systems for water hammer

    International Nuclear Information System (INIS)

    Griffith, P.

    1997-09-01

    A steam/water system possessing a certain combination of thermal, hydraulic and operational states, can, in certain geometries, lead to a steam bubble collapse induced water hammer. These states, operations, and geometries are identified. A procedure that can be used for identifying whether an unbuilt reactor system is prone to water hammer is proposed. For the most common water hammer, steam bubble collapse induced water hammer, six conditions must be met in order for one to occur. These are: (1) the pipe must be almost horizontal; (2) the subcooling must be greater than 20 C; (3) the L/D must be greater than 24; (4) the velocity must be low enough so that the pipe does not run full, i.e., the Froude number must be less than one; (5) there should be void nearby; (6) the pressure must be high enough so that significant damage occurs, that is the pressure should be above 10 atmospheres. Recommendations on how to avoid this kind of water hammer in both the design and the operation of the reactor system are made

  9. Calculations of polarizabilities and hyperpolarizabilities for the Be+ ion

    International Nuclear Information System (INIS)

    Tang Liyan; Zhang Junyi; Mitroy, J.; Yan Zongchao; Shi Tingyun; Babb, James F.

    2009-01-01

    The polarizabilities and hyperpolarizabilities of the Be + ion in the 2 2 S state and the 2 2 P state are determined. Calculations are performed using two independent methods: (i) variationally determined wave functions using Hylleraas basis set expansions and (ii) single electron calculations utilizing a frozen-core Hamiltonian. The first few parameters in the long-range interaction potential between a Be + ion and a H, He, or Li atom, and the leading parameters of the effective potential for the high-L Rydberg states of beryllium were also computed. All the values reported are the results of calculations close to convergence. Comparisons are made with published results where available.

  10. Impact of Hybrid Water Supply on the Centralised Water System

    Directory of Open Access Journals (Sweden)

    Robert Sitzenfrei

    2017-11-01

    Full Text Available Traditional (technical concepts to ensure a reliable water supply, a safe handling of wastewater and flood protection are increasingly criticised as outdated and unsustainable. These so-called centralised urban water systems are further maladapted to upcoming challenges because of their long lifespan in combination with their short-sighted planning and design. A combination of (existing centralised and decentralised infrastructure is expected to be more reliable and sustainable. However, the impact of increasing implementation of decentralised technologies on the local technical performance in sewer or water supply networks and the interaction with the urban form has rarely been addressed in the literature. In this work, an approach which couples the UrbanBEATS model for the planning of decentralised strategies together with a water supply modelling approach is developed and applied to a demonstration case. With this novel approach, critical but also favourable areas for such implementations can be identified. For example, low density areas, which have high potential for rainwater harvesting, can result in local water quality problems in the supply network when further reducing usually low pipe velocities in these areas. On the contrary, in high demand areas (e.g., high density urban forms there is less effect of rainwater harvesting due to the limited available space. In these high density areas, water efficiency measures result in the highest savings in water volume, but do not cause significant problems in the technical performance of the potable water supply network. For a more generalised and case-independent conclusion, further analyses are performed for semi-virtual benchmark networks to answer the question of an appropriate representation of the water distribution system in a computational model for such an analysis. Inappropriate hydraulic model assumptions and characteristics were identified for the stated problem, which have more

  11. Integrated waste and water management system

    Science.gov (United States)

    Murray, R. W.; Sauer, R. L.

    1986-01-01

    The performance requirements of the NASA Space Station have prompted a reexamination of a previously developed integrated waste and water management system that used distillation and catalytic oxydation to purify waste water, and microbial digestion and incineration for waste solids disposal. This system successfully operated continuously for 206 days, for a 4-man equivalent load of urine, feces, wash water, condensate, and trash. Attention is given to synergisms that could be established with other life support systems, in the cases of thermal integration, design commonality, and novel technologies.

  12. Models of the Water Systems in Mauritius

    OpenAIRE

    Toth, F.L.

    1992-01-01

    Criteria for sustainable development in terms of managing a nation's water resources include the availability of water in required quantity and appropriate quality. This paper presents a set of water models developed for the IIASA/UNFPA Mauritius Project for use as an integral part of a system of models including demographic, economic, and land use models. The paper identifies the most important factors determining the available freshwater resources in Mauritius (climate, geology, hydrology),...

  13. Corrosion evaluation of service water system materials

    International Nuclear Information System (INIS)

    Stein, A.A.; Felder, C.M.; Martin, R.L.

    1994-01-01

    The availability and reliability of the service water system is critical for safe operation of a nuclear power plant. Degradation of the system piping and components has forced utilities to re-evaluate the corrosion behavior of current and alternative system materials, to support assessments of the remaining service life of the service water system, selection of replacement materials, implementation of corrosion protection methods and corrosion monitoring programs, and identification of maintenance and operational constraints consistent with the materials used. TU Electric and Stone and Webster developed a service water materials evaluation program for the Comanche Peak Steam Electric Station. Because of the length of exposure and the generic interest in this program by the nuclear power industry, EPRI joined TU to co-sponsor the test program. The program was designed to evaluate the corrosion behavior of current system materials and candidate replacement materials and to determine the operational and design changes which could improve the corrosion performance of the system. Although the test program was designed to be representative of service water system materials and environments targeted to conditions at Comanche Peak, these conditions are typical of and relevant to other fresh water cooled nuclear service water systems. Testing was performed in raw water and water treated with biocide under typical service water operating conditions including continuous flow, intermittent flow, and stagnant conditions. The test program evaluated the 300 Series and 6% molybdenum stainless steels, copper-nickel, titanium, carbon steel, and a formed-in-place nonmetallic pipe lining to determine susceptibility to general, crevice, and microbiologically influenced corrosion and pitting attack. This report presents the results of the test program after 4 years of exposure

  14. Electric and magnetic polarizabilities of hadrons via elastic Compton scattering at KAON

    International Nuclear Information System (INIS)

    Moinester, M.A.; Blecher, M.

    1990-08-01

    The study of dynamic properties of hadrons presents a challenge. Among the most basic of these are the electric and magnetic polarizabilities describing the electromagnetic structure of hadrons. They characterize the induced transient dipole moments of hadrons in an external electromagnetic field. During gamma-hadron Compton scattering the lowest order scattering is determined by the charge and magnetic moment. The next order scattering is determined by the induced dipole moments. The dipole polarizabilities probe the rigidity of the internal structure of baryons and mesons, the dipole moments being induced by the rearrangement of the hadron constituents driven by the presence of the electric and magnetic fields of the photon during scattering. A sophisticated understanding of hadrons within the framework of QCD will be tested, in part, by the prediction of these quantities. For the light charged pion, chiral symmetry leads to a precise prediction for the polarizabilities. For the heavier charged kaon, chiral perturbation theory can be applied to predict the polarizabilities. For these cases, the experimental polarizabilities subject the underlying chiral symmetry and chiral perturbation techniques of QCD to new and serious tests. Here the physics of electromagnetic polarizabilities is first described, followed by a review of previous experimental and theoretical polarizability results for the proton, neutron, pion, and kaon. A brief description is then given of how polarizabilities for these hadrons can be studied at the proposed TRIUMF KAON facility. (36 refs., 4 figs.)

  15. Do the seagull terms really survive for the electric polarizability of the nucleon?

    International Nuclear Information System (INIS)

    Saito, S.

    1998-01-01

    The seagull terms for the electric polarizability of the nucleon are shown indeed to vanish, if one introduces fluctuations around the Skyrmion configuration, and the origin of the electric polarizability cannot after all be attributed to the seagull terms in the Skyrme model. (orig.)

  16. The electric double layer at high surface potentials: The influence of excess ion polarizability

    NARCIS (Netherlands)

    Hatlo, M. M.; van Roij, R.H.H.G.; Lue, L.

    2012-01-01

    By including the excess ion polarizability into the Poisson-Boltzmann theory, we show that the decrease in differential capacitance with voltage, observed for metal electrodes above a threshold potential, can be understood in terms of thickening of the double layer due to ion-induced polarizability

  17. Effective electric and magnetic polarizabilities of pointlike spin-1/2 particles

    OpenAIRE

    Silenko, A. J.

    2014-01-01

    Effective electric and magnetic polarizabilities of pointlike spin-1/2 particles possesing an anomalous magnetic moment are calculated with the transformation of an initial Hamiltonian to the Foldy-Wouthuysen representation. Polarizabilities of spin-1/2 and spin-1 particles are compared.

  18. Performance Analysis of Photovoltaic Water Heating System

    Directory of Open Access Journals (Sweden)

    Tomas Matuska

    2017-01-01

    Full Text Available Performance of solar photovoltaic water heating systems with direct coupling of PV array to DC resistive heating elements has been studied and compared with solar photothermal systems. An analysis of optimum fixed load resistance for different climate conditions has been performed for simple PV heating systems. The optimum value of the fixed load resistance depends on the climate, especially on annual solar irradiation level. Use of maximum power point tracking compared to fixed optimized load resistance increases the annual yield by 20 to 35%. While total annual efficiency of the PV water heating systems in Europe ranges from 10% for PV systems without MPP tracking up to 15% for system with advanced MPP trackers, the efficiency of solar photothermal system for identical hot water load and climate conditions is more than 3 times higher.

  19. Water masers in the Kronian system

    NARCIS (Netherlands)

    Pogrebenko, Sergei V.; Gurvits, Leonid I.; Elitzur, Moshe; Cosmovici, Cristiano B.; Avruch, Ian M.; Pluchino, Salvatore; Montebugnoli, Stelio; Salerno, Emma; Maccaferri, Giuseppe; Mujunen, Ari; Ritakari, Jouko; Molera, Guifre; Wagner, Jan; Uunila, Minttu; Cimo, Giuseppe; Schilliro, Francesco; Bartolini, Marco; Fernández, J. A.; Lazzaro, D.; Prialnik, D.; Schulz, R.

    2010-01-01

    The presence of water has been considered for a long time as a key condition for life in planetary environments. The Cassini mission discovered water vapour in the Kronian system by detecting absorption of UV emission from a background star (Hansen et al. 2006). Prompted by this discovery, we

  20. Residential hot water distribution systems: Roundtablesession

    Energy Technology Data Exchange (ETDEWEB)

    Lutz, James D.; Klein, Gary; Springer, David; Howard, Bion D.

    2002-08-01

    Residential building practice currently ignores the lossesof energy and water caused by the poor design of hot water systems. Theselosses include: combustion and standby losses from water heaters, thewaste of water (and energy) while waiting for hot water to get to thepoint of use; the wasted heat as water cools down in the distributionsystem after a draw; heat losses from recirculation systems and thediscarded warmth of waste water as it runs down the drain. Severaltechnologies are available that save energy (and water) by reducing theselosses or by passively recovering heat from wastewater streams and othersources. Energy savings from some individual technologies are reported tobe as much as 30 percent. Savings calculations of prototype systemsincluding bundles of technologies have been reported above 50 percent.This roundtable session will describe the current practices, summarizethe results of past and ongoing studies, discuss ways to think about hotwater system efficiency, and point to areas of future study. We will alsorecommend further steps to reduce unnecessary losses from hot waterdistribution systems.

  1. APPLICATION OF A PHOTOVOLTAIC SYSTEM IN WATER ...

    African Journals Online (AJOL)

    use of the Photovoltaic system for water pumping is explored. .... employed to advantage for rural Ethiopia are solar energy, wind ... Kwh/sq.m/day and with a yearly average of about .... equator. Well Data : Total head 62m ... Investment return in photovoltaic potable water ... without any considerable change in performance.

  2. Lithium photoionization cross-section and dynamic polarizability using square integrable basis sets and correlated wave functions

    International Nuclear Information System (INIS)

    Hollauer, E.; Nascimento, M.A.C.

    1985-01-01

    The photoionization cross-section and dynamic polarizability for lithium atom are calculated using a discrete basis set to represent both the bound and the continuum-states of the atom, to construct an approximation to the dynamic polarizability. From the imaginary part of the complex dynamic polarizability one extracts the photoionization cross-section and from its real part the dynamic polarizability. The results are in good agreement with the experiments and other more elaborate calculations (Author) [pt

  3. Excitations in opal photonic crystals infiltrated with polarizable media

    Science.gov (United States)

    Eradat, Nayer; Sivachenko, A. Y.; Raikh, Mikhail E.; Vardeny, Z. Valy; Zakhidov, Anvar A.; Li, S.; Baughman, Ray H.

    2002-12-01

    Photonic crystals (PC) are a class of artificial structures with a periodic dielectric function. PCs can be a laboratory for testing fundamental processes involving interactions of radiation with matter in novel conditions. We have studied the optical properties of opal PCs that are infiltrated with highly polarizable media such as j-aggregates of cyanine dyes. Opals are self-assembled structures of silica spheres. We report our studies on clarifying the relationship between a polaritonic gap and a photonic stop band (Bragg gap) when they resonantly coexist in the same structure. Infiltration of opal with polarizable molecules combines the polaritonic and Bragg diffractive effects. Both effects exist independently when the Bragg (at ω = ωB) and polaritonic (ω = ωT) resonances are well separated in frequency. A completely different situation occurs when ωT ~ωB. Such a condition was achieved in opals that were infiltrated with J-aggregates of cyanine dyes that have large Rabi frequency. Our measurements show some dramatic changes in the shape of the reflectivity plateaus, which are due to the interplay between the photonic band gap and the polaritonic gap. The experimental results on reflectivity and its dependence on the light propagation angle and concentration of the cyanie dyes are in agreement with the theoretical calculations.

  4. Measurement of the proton scalar polarizabilities at MAMI

    Energy Technology Data Exchange (ETDEWEB)

    Mornacchi, Edoardo [Institut fuer Kernphysik, Universitaet Mainz (Germany); Collaboration: A2-Collaboration

    2016-07-01

    The electric (α{sub E{sub 1}}) and magnetic (β{sub M1}) scalar polarizabilities are fundamental properties related to the internal structure of the nucleon. They play a crucial role not only in our understanding of the nucleon, but also in other areas such as atomic physics, where they provide e.g. corrections to the Lamb Shift. In order to determine the scalar polarizabilities of the proton, the beam asymmetry Σ{sub 3} was measured, for the first time for the Compton scattering, below the pion photoproduction threshold. The measurement was performed at the MAMI accelerator facility in Mainz. The linearly polarized primary photons impinged on a liquid hydrogen target and the outgoing particles were detected in a nearly 4π detector setup, composed by Crystall Ball and TAPS calorimeters. In this talk the results on the Compton scattering beam asymmetry Σ{sub 3} and their influence on the extraction of α{sub E{sub 1}} and β{sub M1} are discussed.

  5. Light water reactor safeguards system evaluation

    International Nuclear Information System (INIS)

    Varnado, G.B.; Ericson, D.M. Jr.; Bennett, H.A.; Hulme, B.L.; Daniel, S.L.

    1978-01-01

    A methodology for assessing the effectiveness of safeguards systems was developed in this study and was applied to a typical light water reactor plant. The relative importance of detection systems, barriers, response forces and other safeguards system components was examined in extensive parameter variation studies. (author)

  6. Polarizability of acetanilide and RDX in the crystal: effect of molecular geometry

    Science.gov (United States)

    Tsiaousis, D.; Munn, R. W.; Smith, P. J.; Popelier, P. L. A.

    2004-10-01

    Density-functional theory with the B3LYP functional at the 6-311++G** level is used to calculate the dipole moment and the static polarizability for acetanilide and 1,3,5-trinitro-1,3,5-triazacyclohexane (RDX) in their in-crystal structures. For acetanilide the dipole moment is 2{1}/{2}% larger than for the gas-phase structure and for RDX (where there is a gross geometry change) it is 15% larger. The polarizability for the in-crystal structure is smaller than for the gas-phase structure by 3% for both species, whereas the in-crystal effective optical polarizability is larger than the gas-phase static polarizability for both crystals. Hence, effects in addition to the molecular geometry change in the crystal must be considered in order to interpret the effective polarizability completely.

  7. Average electronegativity, electronic polarizability and optical basicity of lanthanide oxides for different coordination numbers

    International Nuclear Information System (INIS)

    Zhao Xinyu; Wang Xiaoli; Lin Hai; Wang Zhiqiang

    2008-01-01

    On the basis of new electronegativity values, electronic polarizability and optical basicity of lanthanide oxides are calculated from the concept of average electronegativity given by Asokamani and Manjula. The estimated values are in close agreement with our previous conclusion. Particularly, we attempt to obtain new data of electronic polarizability and optical basicity of lanthanide sesquioxides for different coordination numbers (6-12). The present investigation suggests that both electronic polarizability and optical basicity increase gradually with increasing coordination number. We also looked for another double peak effect, that is, electronic polarizability and optical basicity of trivalent lanthanide oxides show a gradual decrease and then an abrupt increase at the Europia and Ytterbia. Furthermore, close correlations are investigated among average electronegativity, optical basicity, electronic polarizability and coordination number in this paper

  8. Cold Vacuum Drying facility potable water system design description

    International Nuclear Information System (INIS)

    PITKOFF, C.C.

    1999-01-01

    This document describes the Cold Vacuum Drying Facility (CVDF) potable water (PW) system. The PW system provides potable water to the CVDF for supply to sinks, water closets, urinals, showers, custodial service sinks, drinking fountains, the decontamination shower, supply water to the non-PW systems, and makeup water for the de-ionized water system

  9. Life Support Systems: Wastewater Processing and Water Management

    Data.gov (United States)

    National Aeronautics and Space Administration — Advanced Exploration Systems (AES) Life Support Systems project Wastewater Processing and Water Management task: Within an integrated life support system, water...

  10. Surface Waters Information Management System (SWIMS)

    Data.gov (United States)

    Kansas Data Access and Support Center — The Surface Waters Information Management System (SWIMS) has been designed to meet multi-agency hydrologic database needs for Kansas. The SWIMS project was supported...

  11. Smart Water Conservation System for Irrigated Landscape

    Science.gov (United States)

    2016-05-01

    ht ly M or e W or kl oa d; 5 -M or e W or kl oa d; 6 -S ig ni fic an lty M or...install the water harvesting and pump system was captured from the contractor cost proposal. 7.1.3 Water Cost Water purchased from the Port Hueneme Water...818) 737-2734 KDuke@valleycrest.com Contractor Tom Santoianni 1205 Mill Rd. Bldg. 1430 Public Works, Ventura (805) 982-4075 Tom.Santoianni@navy.mil Energy Manager

  12. A Polarizable and Transferable PHAST CO 2 Potential for Materials Simulation

    KAUST Repository

    Mullen, Ashley L.

    2013-12-10

    Reliable PHAST (Potentials with High Accuracy Speed and Transferability) intermolecular potential energy functions for CO2 have been developed from first principles for use in heterogeneous systems, including one with explicit polarization. The intermolecular potentials have been expressed in a transferable form and parametrized from nearly exact electronic structure calculations. Models with and without explicit many-body polarization effects, known to be important in simulation of interfacial processes, are constructed. The models have been validated on pressure-density isotherms of bulk CO 2 and adsorption in three metal-organic framework (MOF) materials. The present models appear to offer advantages over high quality fluid/liquid state potentials in describing CO2 interactions in interfacial environments where sorbates adopt orientations not commonly explored in bulk fluids. Thus, the nonpolar CO2-PHAST and polarizable CO 2-PHAST* potentials are recommended for materials/interfacial simulations. © 2013 American Chemical Society.

  13. Polarizable embedding with a multiconfiguration short-range density functional theory linear response method

    DEFF Research Database (Denmark)

    Hedegård, Erik D.; Olsen, Jógvan Magnus Haugaard; Knecht, Stefan

    2015-01-01

    . To demonstrate the capabilities of PE-MC-srDFT, we also investigated the retinylidene Schiff base chromophore embedded in the channelrhodopsin protein. While using a much more compact reference wave function in terms of active space, our PE-MC-srDFT approach yields excitation energies comparable in quality......We present here the coupling of a polarizable embedding (PE) model to the recently developed multiconfiguration short-range density functional theory method (MC-srDFT), which can treat multiconfigurational systems with a simultaneous account for dynamical and static correlation effects. PE......-MC-srDFT is designed to combine efficient treatment of complicated electronic structures with inclusion of effects from the surrounding environment. The environmental effects encompass classical electrostatic interactions as well as polarization of both the quantum region and the environment. Using response theory...

  14. Adjustable speed drives improve circulating water system

    International Nuclear Information System (INIS)

    Dent, R.A.; Dicic, Z.

    1994-01-01

    This paper illustrates the integration of electrical and mechanical engineering requirements to produce a solution to past problems and future operating demands. The application of adjustable speed drives in the modifications of the circulating water system at Indian Point No. 3 Nuclear Power Plant provided increased operating flexibility, efficiency and avoided otherwise costly renovations to the plant electrical systems. Rectification of the original inadequate design of the circulating water system, in addition to maximizing plant efficiency consistent with environmental considerations, formed the basis for this modification. This entailed replacement of all six circulating water pumps and motors and physical modifications to the intake system. This paper details the methodology used in this engineering task. The new system was installed successfully and has been operating reliably and economically for the past eight years

  15. Hanford 200 area (sanitary) waste water system

    International Nuclear Information System (INIS)

    Danch, D.A.; Gay, A.E.

    1994-09-01

    The US Department of Energy (DOE) Hanford Site is located in southeastern Washington State. The Hanford Site is approximately 1,450 sq. km (560 sq. mi) of semiarid land set aside for activities of the DOE. The reactor fuel processing and waste management facilities are located in the 200 Areas. Over the last 50 years at Hanford dicard of hazardous and sanitary waste water has resulted in billions of liters of waste water discharged to the ground. As part of the TPA, discharges of hazardous waste water to the ground and waters of Washington State are to be eliminated in 1995. Currently sanitary waste water from the 200 Area Plateau is handled with on-site septic tank and subsurface disposal systems, many of which were constructed in the 1940s and most do not meet current standards. Features unique to the proposed new sanitary waste water handling systems include: (1) cost effective operation of the treatment system as evaporative lagoons with state-of-the-art liner systems, and (2) routing collection lines to avoid historic contamination zones. The paper focuses on the challenges met in planning and designing the collection system

  16. Amoxicillin in a biological water recovery system

    International Nuclear Information System (INIS)

    Morse, A.; Jackson, A.; Rainwater, K.; Pickering, K.

    2002-01-01

    Pharmaceuticals are new contaminants of concern in the aquatic environment, having been identified in groundwater, surface water, and residential tap water. Possible sources of pharmaceuticals include household wastewaters, runoff from feedlots, or waste discharges from pharmaceutical manufacturing plants. When surface water or groundwater supplies impacted by pharmaceuticals are used in drinking water production, the contaminants may reduce drinking water quality. Many pharmaceuticals, such as amoxicillin, pass through the body largely unmetabolized and directly enter wastewater collection systems. Pharmaceuticals are designed to persist in the body long enough to have the desired therapeutic effect. Therefore, they may also have the ability to persist in the environment (Seiler et al, 1999). The purpose of this work is to determine the overall transformation potential of a candidate pharmaceutical in wastewater treatment with specific emphasis on recycle systems. Amoxicillin is the selected pharmaceutical agent, an orally absorbed broad-spectrum antibiotic with a variety of clinical uses including ear, nose, and throat infections and lower respiratory tract infections. Experiments were conducted using an anaerobic reactor (with NO 3 - and NO 2 - as the e - acceptors) followed by a two-phase nitrifying tubular reactor. Influent composed of water, urine and surfactant was spiked with amoxicillin and fed into the wastewater recycle system. The concentration of amoxicillin in the feed and effluent was quantified using an HPLC. Results from this study include potential for long-term buildup in recycled systems, accumulation of breakdown products and possible transfer of antibiotic resistance to microorganisms in the system effluent. In addition, the results of this study may provide information on contamination potential for communities that are considering supplementing drinking water supplies with recovered wastewater or for entities considering a closed loop

  17. Space Station Freedom regenerative water recovery system configuration selection

    Science.gov (United States)

    Reysa, R.; Edwards, J.

    1991-01-01

    The Space Station Freedom (SSF) must recover water from various waste water sources to reduce 90 day water resupply demands for a four/eight person crew. The water recovery system options considered are summarized together with system configuration merits and demerits, resource advantages and disadvantages, and water quality considerations used to select the SSF water recovery system.

  18. Model Hamiltonian Calculations of the Nonlinear Polarizabilities of Conjugated Molecules.

    Science.gov (United States)

    Risser, Steven Michael

    This dissertation advances the theoretical knowledge of the nonlinear polarizabilities of conjugated molecules. The unifying feature of these molecules is an extended delocalized pi electron structure. The pi electrons dominate the electronic properties of the molecules, allowing prediction of molecular properties based on the treatment of just the pi electrons. Two separate pi electron Hamiltonians are used in the research. The principal Hamiltonian used is the non-interacting single-particle Huckel Hamiltonian, which replaces the Coulomb interaction among the pi electrons with a mean field interaction. The simplification allows for exact solution of the Hamiltonian for large molecules. The second Hamiltonian used for this research is the interacting multi-particle Pariser-Parr-Pople (PPP) Hamiltonian, which retains explicit Coulomb interactions. This limits exact solutions to molecules containing at most eight electrons. The molecular properties being investigated are the linear polarizability, and the second and third order hyperpolarizabilities. The hyperpolarizabilities determine the nonlinear optical response of materials. These molecular parameters are determined by two independent approaches. The results from the Huckel Hamiltonian are obtained through first, second and third order perturbation theory. The results from the PPP Hamiltonian are obtained by including the applied field directly in the Hamiltonian and determining the ground state energy at a series of field strengths. By fitting the energy to a polynomial in field strength, the polarizability and hyperpolarizabilities are determined. The Huckel Hamiltonian is used to calculate the third order hyperpolarizability of polyenes. These calculations were the first to show the average hyperpolarizability of the polyenes to be positive, and also to show the saturation of the hyperpolarizability. Comparison of these Huckel results to those from the PPP Hamiltonian shows the lack of explicit Coulomb

  19. Installed water resource modelling systems for catchment ...

    African Journals Online (AJOL)

    Following international trends there are a growing number of modelling systems being installed for integrated water resource management, in Southern Africa. Such systems are likely to be installed for operational use in ongoing learning, research, strategic planning and consensus-building amongst stakeholders in the ...

  20. Distilled Water Distribution Systems. Laboratory Design Notes.

    Science.gov (United States)

    Sell, J.C.

    Factors concerning water distribution systems, including an evaluation of materials and a recommendation of materials best suited for service in typical facilities are discussed. Several installations are discussed in an effort to bring out typical features in selected applications. The following system types are included--(1) industrial…

  1. BIOFILMS IN DRINKING WATER DISTRIBUTION SYSTEMS

    Science.gov (United States)

    Virtually anywhere a surface comes into contact with the water in a distribution system, one can find biofilms. Biofilms are formed in distribution system pipelines when microbial cells attach to pipe surfaces and multiply to form a film or slime layer on the pipe. Probably withi...

  2. Water quality control system and water quality control method

    International Nuclear Information System (INIS)

    Itsumi, Sachio; Ichikawa, Nagayoshi; Uruma, Hiroshi; Yamada, Kazuya; Seki, Shuji

    1998-01-01

    In the water quality control system of the present invention, portions in contact with water comprise a metal material having a controlled content of iron or chromium, and the chromium content on the surface is increased than that of mother material in a state where compression stresses remain on the surface by mechanical polishing to form an uniform corrosion resistant coating film. In addition, equipments and/or pipelines to which a material controlling corrosion potential stably is applied on the surface are used. There are disposed a cleaning device made of a material less forming impurities, and detecting intrusion of impurities and removing them selectively depending on chemical species and/or a cleaning device for recovering drain from various kinds of equipment to feedwater, connecting a feedwater pipeline and a condensate pipeline and removing impurities and corrosion products. Then, water can be kept to neutral purified water, and the concentrations of oxygen and hydrogen in water are controlled within an optimum range to suppress occurrence of corrosion products. (N.H.)

  3. TORR system polishes oily water clean

    International Nuclear Information System (INIS)

    Mowers, J.

    2002-01-01

    The TORR (total oil recovery and remediation) system utilizes a specially patented polymer material, similar to styrofoam, which is used to get rid of non-soluble hydrocarbons from water. An application in Fort Smith, Northwest Territories, is described where it was used to recover diesel oil, which had been seeping into the groundwater over a period of 20 years. About 100,000 gallons of heating oil had leached into the water; TORR removed the non-soluble hydrocarbons, while another piece of equipment removed the soluble portions. After treatment the water tested consistently at non-detectable levels and was clean enough to be discharged into the town's sewer system. The system is considered ideal for oil spills clean-up underground, onshore, or the open sea, but it also has many potentially useful applications in industrial and oilfield applications. Water used in steam injection and water floods to produce heavy oil and SAGD applications are some of the obvious ones that come to mind. Cleaning up the huge tailings ponds at the mining and processing of oil sands, and removing diluent from water that is used to thin out bitumen in pipelines so that it can be transported to processing plants, are other promising areas of application. Several field trials to test the effectiveness of the system in these type of applications are scheduled for the summer and fall of 2002

  4. Service water system aging assessment - Phase I

    International Nuclear Information System (INIS)

    Jarrell, D.B.; Zimmerman, P.W.; Gore, M.L.

    1988-01-01

    The Service Water System (SWS) represents the final heat transfer loop between decay heat generated in the nuclear core and the safe dispersal of that heat energy in the environment. It is the objective of this investigation to demonstrate that aging phenomena can be identified and quantified such that aging degradation of system components can be detected and mitigated prior to the reduction of system availability to below an acceptable threshold. The approach used during the Phase I task was to (1) perform a literature search of government and private sector reports which relate to service water, aging related degradation, and potential methodologies for analysis; (2) assemble a data base which contains all the commercial power plants in the US, their Service Water System configuration, characteristics, and water source; (3) obtain and examine the available service water data from large generic data bases, i.e. NPRDS, LER, NPE, inspection reports, and other relevant plant reference data; (4) perform a fault tree analysis of a typical plant service water systems to examine failure propagation and understand specific input requirements of probabilistic risk analyses; (5) develop an in-depth questionnaire protocol for examining the information resource at a power plant which is not available through data base query and visit a central station power plant and solicit the required information; (6) analyze the information obtained from the in-depth plant interrogation and draw contrasts and conclusions with the data base information; (7) utilize the plant information to perform an interim assessment of service water system degradation mechanisms and focus future investigations. This paper addresses the elements of this task plan numbered 1, 3, 6, and 7. The remaining items are detailed in the phase-I report

  5. Molecular quantum mechanical gradients within the polarizable embedding approach—Application to the internal vibrational Stark shift of acetophenone

    Energy Technology Data Exchange (ETDEWEB)

    List, Nanna Holmgaard, E-mail: nhl@sdu.dk; Jensen, Hans Jørgen Aagaard; Kongsted, Jacob [Department of Physics, Chemistry and Pharmacy, University of Southern Denmark, Campusvej 55, Odense M, Odense DK-5230 Denmark (Denmark); Beerepoot, Maarten T. P.; Gao, Bin; Ruud, Kenneth [Centre for Theoretical and Computational Chemistry, Department of Chemistry, University of Tromsø–The Arctic University of Norway, N-9037 Tromsø (Norway); Olsen, Jógvan Magnus Haugaard [Department of Physics, Chemistry and Pharmacy, University of Southern Denmark, Campusvej 55, Odense M, Odense DK-5230 Denmark (Denmark); Laboratory of Computational Chemistry and Biochemistry, Ecole Polytechnique Fédérale de Lausanne, CH-1015 Lausanne (Switzerland)

    2015-01-21

    We present an implementation of analytical quantum mechanical molecular gradients within the polarizable embedding (PE) model to allow for efficient geometry optimizations and vibrational analysis of molecules embedded in large, geometrically frozen environments. We consider a variational ansatz for the quantum region, covering (multiconfigurational) self-consistent-field and Kohn–Sham density functional theory. As the first application of the implementation, we consider the internal vibrational Stark effect of the C=O group of acetophenone in different solvents and derive its vibrational linear Stark tuning rate using harmonic frequencies calculated from analytical gradients and computed local electric fields. Comparisons to PE calculations employing an enlarged quantum region as well as to a non-polarizable embedding scheme show that the inclusion of mutual polarization between acetophenone and water is essential in order to capture the structural modifications and the associated frequency shifts observed in water. For more apolar solvents, a proper description of dispersion and exchange–repulsion becomes increasingly important, and the quality of the optimized structures relies to a larger extent on the quality of the Lennard-Jones parameters.

  6. Molecular quantum mechanical gradients within the polarizable embedding approach—Application to the internal vibrational Stark shift of acetophenone

    International Nuclear Information System (INIS)

    List, Nanna Holmgaard; Jensen, Hans Jørgen Aagaard; Kongsted, Jacob; Beerepoot, Maarten T. P.; Gao, Bin; Ruud, Kenneth; Olsen, Jógvan Magnus Haugaard

    2015-01-01

    We present an implementation of analytical quantum mechanical molecular gradients within the polarizable embedding (PE) model to allow for efficient geometry optimizations and vibrational analysis of molecules embedded in large, geometrically frozen environments. We consider a variational ansatz for the quantum region, covering (multiconfigurational) self-consistent-field and Kohn–Sham density functional theory. As the first application of the implementation, we consider the internal vibrational Stark effect of the C=O group of acetophenone in different solvents and derive its vibrational linear Stark tuning rate using harmonic frequencies calculated from analytical gradients and computed local electric fields. Comparisons to PE calculations employing an enlarged quantum region as well as to a non-polarizable embedding scheme show that the inclusion of mutual polarization between acetophenone and water is essential in order to capture the structural modifications and the associated frequency shifts observed in water. For more apolar solvents, a proper description of dispersion and exchange–repulsion becomes increasingly important, and the quality of the optimized structures relies to a larger extent on the quality of the Lennard-Jones parameters

  7. Radon in water aeration system operational performance

    International Nuclear Information System (INIS)

    Lamarre, B.L.

    1990-01-01

    North East Environmental Products, Inc. is a manufacturer of residential scale aeration systems for removal of radon and volatile organic chemicals from private water supplies. This paper is a review of the operational history of residential scale point of entry (POE) radon aeration systems. Emphasis is placed on the difficulties and solutions encountered in actual installations caused by both mechanical difficulties and water quality parameters. A summary of radon reduction efficiency is presented for wells with radon concentrations from 21,000 to 2,600,000 pCi/L. A discussion of customer concerns and attitudes is presented along with other areas for further technical improvement. Training techniques for dealers and installers are also discussed. An update of the current status of the radon in water industry includes current sales volumes as compared to the potential market and an update on the radon in water MCL standard setting process from an industry perspective

  8. Dipole moment and polarizability of impurity doped quantum dots under anisotropy, spatially-varying effective mass and dielectric screening function: Interplay with noise

    Science.gov (United States)

    Ghosh, Anuja; Ghosh, Manas

    2018-01-01

    Present work explores the profiles of polarizability (αp) and electric dipole moment (μ) of impurity doped GaAs quantum dot (QD) under the aegis of spatially-varying effective mass, spatially-varying dielectric constant and anisotropy of the system. Presence of noise has also been invoked to examine how its intervention further tunes αp and μ. Noise term maintains a Gaussian white feature and it has been incorporated to the system through two different roadways; additive and multiplicative. The various facets of influence of spatially-varying effective mass, spatially-varying dielectric constant and anisotropy on αp and μ depend quite delicately on presence/absence of noise and also on the mode through which noise has been administered. The outcomes of the study manifest viable routes to harness the dipole moment and polarizability of doped QD system through the interplay between noise, anisotropy and variable effective mass and dielectric constant of the system.

  9. Assessment of water supply system and water quality of Lighvan village using water safety plan

    Directory of Open Access Journals (Sweden)

    Mojtaba Pourakbar

    2015-12-01

    Full Text Available Background: Continuous expansion of potable water pollution sources is one of the main concerns of water suppliers, therefore measures such as water safety plan (WSP, have been taken into account to control these sources of pollution. The aim of this study was to identify probable risks and threatening hazards to drinking water quality in Lighvan village along with assessment of bank filtration of the village. Methods: In the present study all risks and probable hazards were identified and ranked. For each of these cases, practical suggestions for removing or controlling them were given. To assess potable water quality in Lighvan village, sampling was done from different parts of the village and physicochemical parameters were measured. To assess the efficiency of bank filtration system of the village, independent t test was used to compare average values of parameters in river and treated water. Results: One of the probable sources of pollution in this study was domestic wastewater which threatens water quality. The results of this study show that bank filtration efficiency in water supply of the village is acceptable. Conclusion: Although Bank filtration imposes fewer expenses on governments, it provides suitable water for drinking and other uses. However, it should be noted that application of these systems should be done after a thorough study of water pollution level, types of water pollutants, soil properties of the area, soil percolation and system distance from pollutant sources.

  10. Dielectric constant of polarizable, nonpolar fluids and suspensions

    International Nuclear Information System (INIS)

    Cichocki, B.; Felderhof, B.U.

    1988-01-01

    We study the dielectric constant of a polarizable, nonpolar fluid or suspension of spherical particles by use of a renormalized cluster expansion.The particles may have induced multipole moments of any order. We show that the Clausius-Mossotti formula results from a virtual overlap contribution. The corrections to the Clausius-Mossotti formula are expressed with the aid of a cluster expansion. The integrands of the cluster integrals are expressed in terms of two-body nodal connectors which incorporate all reflections between a pair of particles. We study the two- and three-body cluster integrals in some detail and show how these are related to the dielectric virial expansion and to the first term of the Kirkwood-Yvon expansion

  11. Dynamic polarizabilities and Rydberg states of the argon isoelectronic sequence

    International Nuclear Information System (INIS)

    Ghosh, T.K.; Das, A.K.; Castro, M.; Canuto, S.; Mukherjee, P.K.

    1993-01-01

    Dynamic dipole polarizabilities α d (ω) have been calculated within and beyond the normal-dispersion region for the isoelectronic members of argon up to Mn 7+ using time-dependent coupled Hartree-Fock theory. Excitation energies, oscillator strengths, and quantum-defect values have been estimated for the dipole-allowed transitions 3p 6 1 Se→3p 5 ( 2 P)ns 1 Po (n=4,...,7) and 3p 6 1 Se→3p 5 ( 2 P)nd 1 Po (n=3,...,7). Analytic representations of the singly excited Rydberg orbitals have been obtained. The results compare favorably with the existing theoretical and experimental data. The oscillator strengths show an interesting trend of variation along the isoelectronic sequence

  12. Modeling Electronic Circular Dichroism within the Polarizable Embedding Approach

    DEFF Research Database (Denmark)

    Nørby, Morten S; Olsen, Jógvan Magnus Haugaard; Steinmann, Casper

    2017-01-01

    We present a systematic investigation of the key components needed to model single chromophore electronic circular dichroism (ECD) within the polarizable embedding (PE) approach. By relying on accurate forms of the embedding potential, where especially the inclusion of local field effects...... are in focus, we show that qualitative agreement between rotatory strength parameters calculated by full quantum mechanical calculations and the more efficient embedding calculations can be obtained. An important aspect in the computation of reliable absorption parameters is the need for conformational...... sampling. We show that a significant number of snapshots are needed to avoid artifacts in the calculated electronic circular dichroism parameters due to insufficient configurational sampling, thus highlighting the efficiency of the PE model....

  13. Ab initio folding of mixed-fold FSD-EY protein using formula-based polarizable hydrogen bond (PHB) charge model

    Science.gov (United States)

    Zhang, Dawei; Lazim, Raudah; Mun Yip, Yew

    2017-09-01

    We conducted an all-atom ab initio folding of FSD-EY, a protein with a ββα configuration using non-polarizable (AMBER) and polarizable force fields (PHB designed by Gao et al.) in implicit solvent. The effect of reducing the polarization effect integrated into the force field by the PHB model, termed the PHB0.7 was also examined in the folding of FSD-EY. This model incorporates into the force field 70% of the original polarization effect to minimize the likelihood of over-stabilizing the backbone hydrogen bonds. Precise folding of the β-sheet of FSD-EY was further achieved by relaxing the REMD structure obtained in explicit water.

  14. Theoretical studies of the global minima and polarizabilities of small lithium clusters

    Energy Technology Data Exchange (ETDEWEB)

    Hu, Hanshi; Zhao, Ya-Fan; Hammond, Jeffrey R.; Bylaska, Eric J.; Apra, Edoardo; van Dam, Hubertus JJ; Li, Jun; Govind, Niranjan; Kowalski, Karol

    2016-01-16

    Lithium clusters Lin (n=1-20) have been investigated with density functional theory (DFT) and coupled—cluster (CC) methods. The global-minimum structures are located via an improved basin---hopping algorithm and the lowest energy Lin isomers are confirmed with DFT geometry optimizations, CCSD(T) energy calculations, and by comparing simulated and experimental polarizabilities. The tetrahedral Li4 structure is found to be the basic building block of lithium clusters Lin (n=6-20). Simulated polarizabilities, including thermal effects at room temperature, are in good agreement with measured isotropic polarizabilities.

  15. Relativity, nuclear polarizability, and screening in sub-Coulomb elastic scattering

    International Nuclear Information System (INIS)

    Lynch, W.G.; Tsang, M.B.; Bhang, H.C.; Cramer, J.G.; Puigh, R.J.

    Elastic scattering of p-shell nuclear projectiles from 208 Pb has been examined for deviations from Rutherford scattering. Four effects can be important: atomic screening, vacuum polarization, nuclear polarizability and a relativistic effect of dynamical origin. The presence of atomic screening, nuclear polarizability and the relativistic effect was observed thus constituting the first measurement of this relativistic effect using complex nuclei and the first measurement of this relativistic effect using complex nuclei and the first measurement of nuclear polarizability in an external Coulomb field

  16. Water maser emission from exoplanetary systems

    Science.gov (United States)

    Cosmovici, C. B.; Pogrebenko, S.

    2018-01-01

    Since the first discovery of a Jupiter-mass planet in 1995 more than 2000 exo-planets have been found to exist around main sequence stars. The detection techniques are based on the radial velocity method (which involves the measurement of the star's wobbling induced by the gravitational field of the orbiting giant planets) or on transit photometry by using space telescopes (Kepler, Corot, Hubble and Spitzer) outside the absorbing Earth atmosphere. From the ground, as infrared observations are strongly limited by atmospheric absorption, radioastronomy offers almost the only possible way to search for water presence and abundance in the planetary atmospheres of terrestrial-type planets where life may evolve. Following the discovery in 1994 of the first water maser emission in the atmosphere of Jupiter induced by a cometary impact, our measurements have shown that the water maser line at 22 GHz (1.35 cm) can be used as a powerful diagnostic tool for water search outside the solar system, as comets are able to deliver considerable amounts of water to planets raising the fascinating possibility of extraterrestrial life evolution. Thus in 1999 we started the systematic search for water on 35 different targets up to 50 light years away from the Sun. Here we report the first detection of the water maser emission from the exoplanetary systems Epsilon Eridani, Lalande 21185 and Gliese 581. We have shown the peculiar feasibility of water detection and its importance in the search for exoplanetary systems especially for the Astrobiology programs, given the possibility of long period observations using powerful radiotelescopes equipped with adequate spectrometers.

  17. Chemistry management of generator stator water system

    International Nuclear Information System (INIS)

    Sankar, N.; Santhanam, V.S.; Ayyar, S.R.; Umapathi, P.; Jeena, P.; Hari Krishna, K.; Rajendran, D.

    2015-01-01

    Chemistry management of water cooled turbine generators with hollow copper conductors is very essential to avoid possible re-deposition of released copper oxides on stator windings, which otherwise may cause flow restrictions by partial plugging of copper hollow conductors and impair cooling. The phenomenon which is of more concern is not strictly of corrosion failure, but the consequences caused by the re-deposition of copper oxides that were formed by reaction of copper with oxygen. There were also some Operating experiences (OE) related to Copper oxide fouling in the system resulting shut down/off-line of plants. In Madras Atomic Power Station (MAPS), the turbine generator stator windings are of Copper material and cooled by demineralized water passing through the hollow conductors. The heated water from the stator is cooled by process water. A part of the stator water is continuously passed through a mixed bed polisher to remove any soluble ionic contaminants to maintain the purity of system water and also maintain copper content as low as possible to avoid possible re-deposition of released copper oxides on stator windings. The chemistry regime employed is neutral water with dissolved oxygen content between 1000-2000 ppb. Chemistry management of Stator water system was reviewed to know its effectiveness. Detailed chemical analyses of the spent resins from the polishing unit were carried out in various campaigns which indicated only part exhaustion of the polishing unit resins and reasonably low levels of copper entrapment in the resins, thus highlighting the effectiveness of the in-practice chemistry regime. (author)

  18. Solar Water Heating System for Biodiesel Production

    Directory of Open Access Journals (Sweden)

    Syaifurrahman

    2018-01-01

    Full Text Available Nowadays, electricity become very expensive thing in some remote areas. Energy from solar panels give the solution as renewable energy that is environment friendly. West Borneo is located on the equator where the sun shines for almost 10-15 hours/day. Solar water heating system which is includes storage tank and solar collections becomes a cost-effective way to generate the energy. Solar panel heat water is delivered to water in storage tank. Hot water is used as hot fluid in biodiesel jacked reactor. The purposes of this research are to design Solar Water Heating System for Biodiesel Production and measure the rate of heat-transfer water in storage tank. This test has done for 6 days, every day from 8.30 am until 2.30 pm. Storage tank and collection are made from stainless steel and polystyrene a well-insulated. The results show that the heater can be reach at 50ºC for ±2.5 hours and the maximum temperature is 62ºC where the average of light intensity is 1280 lux.

  19. Solar Water Heating System for Biodiesel Production

    Science.gov (United States)

    Syaifurrahman; Usman, A. Gani; Rinjani, Rakasiwi

    2018-02-01

    Nowadays, electricity become very expensive thing in some remote areas. Energy from solar panels give the solution as renewable energy that is environment friendly. West Borneo is located on the equator where the sun shines for almost 10-15 hours/day. Solar water heating system which is includes storage tank and solar collections becomes a cost-effective way to generate the energy. Solar panel heat water is delivered to water in storage tank. Hot water is used as hot fluid in biodiesel jacked reactor. The purposes of this research are to design Solar Water Heating System for Biodiesel Production and measure the rate of heat-transfer water in storage tank. This test has done for 6 days, every day from 8.30 am until 2.30 pm. Storage tank and collection are made from stainless steel and polystyrene a well-insulated. The results show that the heater can be reach at 50ºC for ±2.5 hours and the maximum temperature is 62ºC where the average of light intensity is 1280 lux.

  20. Wash water waste pretreatment system study

    Science.gov (United States)

    1976-01-01

    The use of real wash water had no adverse effect on soap removal when an Olive Leaf soap based system was used; 96 percent of the soap was removed using ferric chloride. Numerous chemical agents were evaluated as antifoams for synthetic wash water. Wash water surfactants used included Olive Leaf Soap, Ivory Soap, Neutrogena and Neutrogena Rain Bath Gel, Alipal CO-436, Aerosol 18, Miranol JEM, Palmeto, and Aerosol MA-80. For each type of soapy wash water evaluated, at least one antifoam capable of causing nonpersistent foam was identified. In general, the silicones and the heavy metal ions (i.e., ferric, aluminum, etc.) were the most effective antifoams. Required dosage was in the range of 50 to 200 ppm.

  1. Modelling water uptake efficiency of root systems

    Science.gov (United States)

    Leitner, Daniel; Tron, Stefania; Schröder, Natalie; Bodner, Gernot; Javaux, Mathieu; Vanderborght, Jan; Vereecken, Harry; Schnepf, Andrea

    2016-04-01

    Water uptake is crucial for plant productivity. Trait based breeding for more water efficient crops will enable a sustainable agricultural management under specific pedoclimatic conditions, and can increase drought resistance of plants. Mathematical modelling can be used to find suitable root system traits for better water uptake efficiency defined as amount of water taken up per unit of root biomass. This approach requires large simulation times and large number of simulation runs, since we test different root systems under different pedoclimatic conditions. In this work, we model water movement by the 1-dimensional Richards equation with the soil hydraulic properties described according to the van Genuchten model. Climatic conditions serve as the upper boundary condition. The root system grows during the simulation period and water uptake is calculated via a sink term (after Tron et al. 2015). The goal of this work is to compare different free software tools based on different numerical schemes to solve the model. We compare implementations using DUMUX (based on finite volumes), Hydrus 1D (based on finite elements), and a Matlab implementation of Van Dam, J. C., & Feddes 2000 (based on finite differences). We analyse the methods for accuracy, speed and flexibility. Using this model case study, we can clearly show the impact of various root system traits on water uptake efficiency. Furthermore, we can quantify frequent simplifications that are introduced in the modelling step like considering a static root system instead of a growing one, or considering a sink term based on root density instead of considering the full root hydraulic model (Javaux et al. 2008). References Tron, S., Bodner, G., Laio, F., Ridolfi, L., & Leitner, D. (2015). Can diversity in root architecture explain plant water use efficiency? A modeling study. Ecological modelling, 312, 200-210. Van Dam, J. C., & Feddes, R. A. (2000). Numerical simulation of infiltration, evaporation and shallow

  2. Water Treatment Systems for Long Spaceflights

    Science.gov (United States)

    FLynn, Michael T.

    2012-01-01

    Space exploration will require new life support systems to support the crew on journeys lasting from a few days to several weeks, or longer. These systems should also be designed to reduce the mass required to keep humans alive in space. Water accounts for about 80 percent of the daily mass intake required to keep a person alive. As a result, recycling water offers a high return on investment for space life support. Water recycling can also increase mission safety by providing an emergency supply of drinking water, where another supply is exhausted or contaminated. These technologies also increase safety by providing a lightweight backup to stored supplies, and they allow astronauts to meet daily drinking water requirements by recycling the water contained in their own urine. They also convert urine into concentrated brine that is biologically stable and nonthreatening, and can be safely stored onboard. This approach eliminates the need to have a dedicated vent to dump urine overboard. These needs are met by a system that provides a contaminant treatment pouch, referred to as a urine cell or contaminant cell, that converts urine or another liquid containing contaminants into a fortified drink, engineered to meet human hydration, electrolyte, and caloric requirements, using a variant of forward osmosis (FO) to draw water from a urine container into the concentrated fortified drink as part of a recycling stage. An activated carbon pretreatment removes most organic molecules. Salinity of the initial liquid mix (urine plus other) is synergistically used to enhance the precipitation of organic molecules so that activated carbon can remove most of the organics. A functional osmotic bag is then used to remove inorganic contaminants. If a contaminant is processed for which the saline content is different than optimal for precipitating organic molecules, the saline content of the liquid should be adjusted toward the optimal value for that contaminant. A first urine

  3. Water electrolysis system refurbishment and testing

    Science.gov (United States)

    Greenough, B. M.

    1972-01-01

    The electrolytic oxygen generator for the back-up water electrolysis system in a 90-day manned test was refurbished, improved and subjected to a 182-day bench test. The performance of the system during the test demonstrated the soundness of the basic electrolysis concept, the high development status of the automatic controls which allowed completely hands-off operation, and the capability for orbital operation. Some design improvements are indicated.

  4. CLASSIFICATION OF THE MGR SITE WATER SYSTEM

    International Nuclear Information System (INIS)

    J.A. Ziegler

    1999-01-01

    The purpose of this analysis is to document the Quality Assurance (QA) classification of the Monitored Geologic Repository (MGR) site water system structures, systems and components (SSCs) performed by the MGR Safety Assurance Department. This analysis also provides the basis for revision of YMP/90-55Q, Q-List (YMP 1998). The Q-List identifies those MGR SSCs subject to the requirements of DOE/RW-0333P, ''Quality Assurance Requirements and Description'' (QARD) (DOE 1998)

  5. [Maintenance and monitoring of water treatment system].

    Science.gov (United States)

    Pontoriero, G; Pozzoni, P; Tentori, F; Scaravilli, P; Locatelli, F

    2005-01-01

    Water treatment systems must be submitted to maintenance, disinfections and monitoring periodically. The aim of this review is to analyze how these processes must complement each other in order to preserve the efficiency of the system and optimize the dialysis fluid quality. The correct working of the preparatory process (pre-treatment) and the final phase of depuration (reverse osmosis) of the system need a periodic preventive maintenance and the regular substitution of worn or exhausted components (i.e. the salt of softeners' brine tank, cartridge filters, activated carbon of carbon tanks) by a competent and trained staff. The membranes of reverse osmosis and the water distribution system, including dialysis machine connections, should be submitted to dis-infections at least monthly. For this purpose it is possible to use chemical and physical agents according to manufacturer' recommendations. Each dialysis unit should predispose a monitoring program designed to check the effectiveness of technical working, maintenance and disinfections and the achievement of chemical and microbiological standards taken as a reference. Generally, the correct composition of purified water is monitored by continuous measuring of conductivity, controlling bacteriological cultures and endotoxin levels (monthly) and checking water contaminants (every 6-12 months). During pre-treatment, water hardness (after softeners) and total chlorine (after chlorine tank) should be checked periodically. Recently the Italian Society of Nephrology has developed clinical guidelines for water and dialysis solutions aimed at suggesting rational procedures for production and monitoring of dialysis fluids. It is hopeful that the application of these guidelines will lead to a positive cultural change and to an improvement in dialysis fluid quality.

  6. Automated property optimization via ab initio O(N) elongation method: Application to (hyper-)polarizability in DNA

    Energy Technology Data Exchange (ETDEWEB)

    Orimoto, Yuuichi, E-mail: orimoto.yuuichi.888@m.kyushu-u.ac.jp [Department of Material Sciences, Faculty of Engineering Sciences, Kyushu University, 6-1 Kasuga-Park, Fukuoka 816-8580 (Japan); Aoki, Yuriko [Department of Material Sciences, Faculty of Engineering Sciences, Kyushu University, 6-1 Kasuga-Park, Fukuoka 816-8580 (Japan); Japan Science and Technology Agency, CREST, 4-1-8 Hon-chou, Kawaguchi, Saitama 332-0012 (Japan)

    2016-07-14

    An automated property optimization method was developed based on the ab initio O(N) elongation (ELG) method and applied to the optimization of nonlinear optical (NLO) properties in DNA as a first test. The ELG method mimics a polymerization reaction on a computer, and the reaction terminal of a starting cluster is attacked by monomers sequentially to elongate the electronic structure of the system by solving in each step a limited space including the terminal (localized molecular orbitals at the terminal) and monomer. The ELG-finite field (ELG-FF) method for calculating (hyper-)polarizabilities was used as the engine program of the optimization method, and it was found to show linear scaling efficiency while maintaining high computational accuracy for a random sequenced DNA model. Furthermore, the self-consistent field convergence was significantly improved by using the ELG-FF method compared with a conventional method, and it can lead to more feasible NLO property values in the FF treatment. The automated optimization method successfully chose an appropriate base pair from four base pairs (A, T, G, and C) for each elongation step according to an evaluation function. From test optimizations for the first order hyper-polarizability (β) in DNA, a substantial difference was observed depending on optimization conditions between “choose-maximum” (choose a base pair giving the maximum β for each step) and “choose-minimum” (choose a base pair giving the minimum β). In contrast, there was an ambiguous difference between these conditions for optimizing the second order hyper-polarizability (γ) because of the small absolute value of γ and the limitation of numerical differential calculations in the FF method. It can be concluded that the ab initio level property optimization method introduced here can be an effective step towards an advanced computer aided material design method as long as the numerical limitation of the FF method is taken into account.

  7. Time dependence of X-ray polarizability of a crystal induced by an intense femtosecond X-ray pulse

    Directory of Open Access Journals (Sweden)

    A. Leonov

    2014-11-01

    Full Text Available The time evolution of the electron density and the resulting time dependence of Fourier components of the X-ray polarizability of a crystal irradiated by highly intense femtosecond pulses of an X-ray free-electron laser (XFEL is investigated theoretically on the basis of rate equations for bound electrons and the Boltzmann equation for the kinetics of the unbound electron gas. The photoionization, Auger process, electron-impact ionization, electron–electron scattering and three-body recombination have been implemented in the system of rate equations. An algorithm for the numerical solution of the rate equations was simplified by incorporating analytical expressions for the cross sections of all the electron configurations in ions within the framework of the effective charge model. Using this approach, the time dependence of the inner shell populations during the time of XFEL pulse propagation through the crystal was evaluated for photon energies between 4 and 12 keV and a pulse width of 40 fs considering a flux of 1012 photons pulse−1 (focusing on a spot size of ∼1 µm. This flux corresponds to a fluence ranging between 0.8 and 2.4 mJ µm−2. The time evolution of the X-ray polarizability caused by the change of the atomic scattering factor during the pulse propagation is numerically analyzed for the case of a silicon crystal. The time-integrated polarizability drops dramatically if the fluence of the X-ray pulse exceeds 1.6 mJ µm−2.

  8. Automated property optimization via ab initio O(N) elongation method: Application to (hyper-)polarizability in DNA

    International Nuclear Information System (INIS)

    Orimoto, Yuuichi; Aoki, Yuriko

    2016-01-01

    An automated property optimization method was developed based on the ab initio O(N) elongation (ELG) method and applied to the optimization of nonlinear optical (NLO) properties in DNA as a first test. The ELG method mimics a polymerization reaction on a computer, and the reaction terminal of a starting cluster is attacked by monomers sequentially to elongate the electronic structure of the system by solving in each step a limited space including the terminal (localized molecular orbitals at the terminal) and monomer. The ELG-finite field (ELG-FF) method for calculating (hyper-)polarizabilities was used as the engine program of the optimization method, and it was found to show linear scaling efficiency while maintaining high computational accuracy for a random sequenced DNA model. Furthermore, the self-consistent field convergence was significantly improved by using the ELG-FF method compared with a conventional method, and it can lead to more feasible NLO property values in the FF treatment. The automated optimization method successfully chose an appropriate base pair from four base pairs (A, T, G, and C) for each elongation step according to an evaluation function. From test optimizations for the first order hyper-polarizability (β) in DNA, a substantial difference was observed depending on optimization conditions between “choose-maximum” (choose a base pair giving the maximum β for each step) and “choose-minimum” (choose a base pair giving the minimum β). In contrast, there was an ambiguous difference between these conditions for optimizing the second order hyper-polarizability (γ) because of the small absolute value of γ and the limitation of numerical differential calculations in the FF method. It can be concluded that the ab initio level property optimization method introduced here can be an effective step towards an advanced computer aided material design method as long as the numerical limitation of the FF method is taken into account.

  9. Sustainable Energy, Water and Environmental Systems

    DEFF Research Database (Denmark)

    Østergaard, Poul Alberg; Duic, Neven

    2014-01-01

    This issue presents research results from the 8th Conference on Sustainable Development of Energy, Water and Environment Systems – SDEWES - held in Dubrovnik, Croatia in 2013. Topics covered here include the energy situation in the Middle East with a focus in Cyprus and Israel, energy planning me...

  10. Prototype solar heating and hot water system

    Science.gov (United States)

    1977-01-01

    Progress is reported in the development of a solar heating and hot water system which uses a pyramidal optics solar concentrator for heating, and consists of the following subsystems: collector, control, transport, and site data acquisition. Improvements made in the components and subsystems are discussed.

  11. Water distribution systems design optimisation using metaheuristics ...

    African Journals Online (AJOL)

    The topic of multi-objective water distribution systems (WDS) design optimisation using metaheuristics is investigated, comparing numerous modern metaheuristics, including several multi-objective evolutionary algorithms, an estimation of distribution algorithm and a recent hyperheuristic named AMALGAM (an evolutionary ...

  12. Water column separation in power plant circulating water systems

    International Nuclear Information System (INIS)

    Papadakis, C.N.

    1977-01-01

    Power plant circulating water system condensers operate with a siphon. Column separation is a common occurence in such condensers during low pressure transients. The assumptions that no gas evolves from solution leads to very conservative values of maximum pressures upon rejoining of separated column. A less conservative method led to the development of a macroscopic mathematical model including the presence of air and vapor in a cavity which forms at the top of the condenser. The method of characteristics is used to solve the equations. A case study is analyzed to illustrate the applicability of the developed mathematical model and to provide comparisons of the results obtained

  13. Assessing the high frequency behavior of non-polarizable electrodes for spectral induced polarization measurements

    Science.gov (United States)

    Abdulsamad, Feras; Florsch, Nicolas; Schmutz, Myriam; Camerlynck, Christian

    2016-12-01

    During the last decades, the usage of spectral induced polarization (SIP) measurements in hydrogeology and detecting environmental problems has been extensively increased. However, the physical mechanisms which are responsible for the induced polarization response over the usual frequency range (typically 1 mHz to 10-20 kHz) require better understanding. The phase shift observed at high frequencies is sometimes attributed to the so-called Maxwell-Wagner polarization which takes place when charges cross an interface. However, SIP measurements of tap water show a phase shift at frequencies higher than 1 kHz, where no Maxwell-Wagner polarization may occur. In this paper, we enlighten the possible origin of this phase shift and deduce its likely relationship with the types of the measuring electrodes. SIP Laboratory measurements of tap water using different types of measuring electrodes (polarizable and non-polarizable electrodes) are carried out to detect the origin of the phase shift at high frequencies and the influence of the measuring electrodes types on the observed complex resistivity. Sodium chloride is used to change the conductivity of the medium in order to quantify the solution conductivity role. The results of these measurements are clearly showing the impact of the measuring electrodes type on the measured phase spectrum while the influence on the amplitude spectrum is negligible. The phenomenon appearing on the phase spectrum at high frequency (> 1 kHz) whatever the electrode type is, the phase shows an increase compared to the theoretical response, and the discrepancy (at least in absolute value) increases with frequency, but it is less severe when medium conductivity is larger. Additionally, the frequency corner is shifted upward in frequency. The dependence of this phenomenon on the conductivity and the measuring electrodes type (electrode-electrolyte interface) seems to be due to some dielectric effects (as an electrical double layer of small

  14. Correlated, Static and Dynamic Polarizabilities of Small Molecules. Comparison of Four "Black Box" Methods

    DEFF Research Database (Denmark)

    Dalskov, Erik K.; Sauer, Stephan P. A.

    1998-01-01

    Molecular static and dynamic polarizabilities for thirteen small molecules have been calculated using four "black box" ab initio methods, the random phase approximation, RPA, the second-order polarization propagator approximation, SOPPA, the second-order polarization propagator approximation...

  15. Conduction of molecular electronic devices: Qualitative insights through atom-atom polarizabilities

    International Nuclear Information System (INIS)

    Stuyver, T.; Fias, S.; De Proft, F.; Geerlings, P.; Fowler, P. W.

    2015-01-01

    The atom-atom polarizability and the transmission probability at the Fermi level, as obtained through the source-and-sink-potential method for every possible configuration of contacts simultaneously, are compared for polycyclic aromatic compounds. This comparison leads to the conjecture that a positive atom-atom polarizability is a necessary condition for transmission to take place in alternant hydrocarbons without non-bonding orbitals and that the relative transmission probability for different configurations of the contacts can be predicted by analyzing the corresponding atom-atom polarizability. A theoretical link between the two considered properties is derived, leading to a mathematical explanation for the observed trends for transmission based on the atom-atom polarizability

  16. Solvation Effects on Electronic Transitions: Exploring the Performance of Advanced Solvent Potentials in Polarizable Embedding Calculations

    DEFF Research Database (Denmark)

    Schwabe, Tobias; Olsen, Magnus; Sneskov, Kristian

    2011-01-01

    The polarizable embedding (PE) approach, which combines quantum mechanics (QM) and molecular mechanics (MM), is applied to predict solvatochromic effects on excitation energies of several representative molecules in aqueous, methanol, acetonitrile, and carbon tetrachloride solutions. Good agreement...

  17. Conduction of molecular electronic devices: Qualitative insights through atom-atom polarizabilities

    Energy Technology Data Exchange (ETDEWEB)

    Stuyver, T.; Fias, S., E-mail: sfias@vub.ac.be; De Proft, F.; Geerlings, P. [ALGC, Vrije Universiteit Brussel, Pleinlaan 2, 1050 Brussel (Belgium); Fowler, P. W. [Department of Chemistry, University of Sheffield, Sheffield S3 7HF (United Kingdom)

    2015-03-07

    The atom-atom polarizability and the transmission probability at the Fermi level, as obtained through the source-and-sink-potential method for every possible configuration of contacts simultaneously, are compared for polycyclic aromatic compounds. This comparison leads to the conjecture that a positive atom-atom polarizability is a necessary condition for transmission to take place in alternant hydrocarbons without non-bonding orbitals and that the relative transmission probability for different configurations of the contacts can be predicted by analyzing the corresponding atom-atom polarizability. A theoretical link between the two considered properties is derived, leading to a mathematical explanation for the observed trends for transmission based on the atom-atom polarizability.

  18. Conduction of molecular electronic devices: qualitative insights through atom-atom polarizabilities.

    Science.gov (United States)

    Stuyver, T; Fias, S; De Proft, F; Fowler, P W; Geerlings, P

    2015-03-07

    The atom-atom polarizability and the transmission probability at the Fermi level, as obtained through the source-and-sink-potential method for every possible configuration of contacts simultaneously, are compared for polycyclic aromatic compounds. This comparison leads to the conjecture that a positive atom-atom polarizability is a necessary condition for transmission to take place in alternant hydrocarbons without non-bonding orbitals and that the relative transmission probability for different configurations of the contacts can be predicted by analyzing the corresponding atom-atom polarizability. A theoretical link between the two considered properties is derived, leading to a mathematical explanation for the observed trends for transmission based on the atom-atom polarizability.

  19. Nitrification in Chloraminated Drinking Water Distribution Systems: Factors Affecting Occurrence

    Science.gov (United States)

    Drinking water distribution systems with ammonia present from either naturally occurring ammonia or ammonia addition during chloramination are at risk for nitrification. Nitrification in drinking water distribution systems is undesirable and may result in water quality degradatio...

  20. Drinking Water Microbiome as a Screening Tool for Nitrification in Chloraminated Drinking Water Distribution Systems

    Science.gov (United States)

    Many water utilities in the US using chloramine as disinfectant treatment in their distribution systems have experienced nitrification episodes, which detrimentally impact the water quality. A chloraminated drinking water distribution system (DWDS) simulator was operated throug...

  1. Charged ion source with a polarizable probe and with a cyclotron electronic resonance

    International Nuclear Information System (INIS)

    Briand, P.

    1992-01-01

    This invention is about ion sources with a polarizable probe able to produce, from neutral atoms, highly charged ions. This source is composed of an hyperfrequency cavity, production means of an axial magnetic field in the cavity, production means of a multipolar radial magnetic field in this cavity, a high frequency inlet, gas input in the cavity, ion extraction means and a polarizable probe in tension to improve gas ionization

  2. Energy-Water System Solutions | Energy Analysis | NREL

    Science.gov (United States)

    System Solutions Energy-Water System Solutions NREL has been a pioneer in the development of energy -water system solutions that explicitly address and optimize energy-water tradeoffs. NREL has evaluated energy-water system solutions for Department of Defense bases, islands, communities recovering from

  3. Developing Sustainable Spacecraft Water Management Systems

    Science.gov (United States)

    Thomas, Evan A.; Klaus, David M.

    2009-01-01

    It is well recognized that water handling systems used in a spacecraft are prone to failure caused by biofouling and mineral scaling, which can clog mechanical systems and degrade the performance of capillary-based technologies. Long duration spaceflight applications, such as extended stays at a Lunar Outpost or during a Mars transit mission, will increasingly benefit from hardware that is generally more robust and operationally sustainable overtime. This paper presents potential design and testing considerations for improving the reliability of water handling technologies for exploration spacecraft. Our application of interest is to devise a spacecraft wastewater management system wherein fouling can be accommodated by design attributes of the management hardware, rather than implementing some means of preventing its occurrence.

  4. Acid mine water aeration and treatment system

    Science.gov (United States)

    Ackman, Terry E.; Place, John M.

    1987-01-01

    An in-line system is provided for treating acid mine drainage which basically comprises the combination of a jet pump (or pumps) and a static mixer. The jet pump entrains air into the acid waste water using a Venturi effect so as to provide aeration of the waste water while further aeration is provided by the helical vanes of the static mixer. A neutralizing agent is injected into the suction chamber of the jet pump and the static mixer is formed by plural sections offset by 90 degrees.

  5. Influence of Gaussian white noise on the frequency-dependent linear polarizability of doped quantum dot

    International Nuclear Information System (INIS)

    Ganguly, Jayanta; Ghosh, Manas

    2014-01-01

    Highlights: • Linear polarizability of quantum dot has been studied. • Quantum dot is doped with a repulsive impurity. • The polarizabilities are frequency-dependent. • Influence of Gaussian white noise has been monitored. • Noise exploited is of additive and multiplicative nature. - Abstract: We investigate the profiles of diagonal components of frequency-dependent linear (α xx and α yy ) optical response of repulsive impurity doped quantum dots. The dopant impurity potential chosen assumes Gaussian form. The study principally puts emphasis on investigating the role of noise on the polarizability components. In view of this we have exploited Gaussian white noise containing additive and multiplicative characteristics (in Stratonovich sense). The frequency-dependent polarizabilities are studied by exposing the doped dot to a periodically oscillating external electric field of given intensity. The oscillation frequency, confinement potentials, dopant location, and above all, the noise characteristics tune the linear polarizability components in a subtle manner. Whereas the additive noise fails to have any impact on the polarizabilities, the multiplicative noise influences them delicately and gives rise to additional interesting features

  6. A Benchmarking System for Domestic Water Use

    Directory of Open Access Journals (Sweden)

    Dexter V. L. Hunt

    2014-05-01

    Full Text Available The national demand for water in the UK is predicted to increase, exacerbated by a growing UK population, and home-grown demands for energy and food. When set against the context of overstretched existing supply sources vulnerable to droughts, particularly in increasingly dense city centres, the delicate balance of matching minimal demands with resource secure supplies becomes critical. When making changes to "internal" demands the role of technological efficiency and user behaviour cannot be ignored, yet existing benchmarking systems traditionally do not consider the latter. This paper investigates the practicalities of adopting a domestic benchmarking system (using a band rating that allows individual users to assess their current water use performance against what is possible. The benchmarking system allows users to achieve higher benchmarks through any approach that reduces water consumption. The sensitivity of water use benchmarks are investigated by making changes to user behaviour and technology. The impact of adopting localised supplies (i.e., Rainwater harvesting—RWH and Grey water—GW and including "external" gardening demands are investigated. This includes the impacts (in isolation and combination of the following: occupancy rates (1 to 4; roof size (12.5 m2 to 100 m2; garden size (25 m2 to 100 m2 and geographical location (North West, Midlands and South East, UK with yearly temporal effects (i.e., rainfall and temperature. Lessons learnt from analysis of the proposed benchmarking system are made throughout this paper, in particular its compatibility with the existing Code for Sustainable Homes (CSH accreditation system. Conclusions are subsequently drawn for the robustness of the proposed system.

  7. The origin of inner Solar System water.

    Science.gov (United States)

    Alexander, Conel M O'D

    2017-05-28

    Of the potential volatile sources for the terrestrial planets, the CI and CM carbonaceous chondrites are closest to the planets' bulk H and N isotopic compositions. For the Earth, the addition of approximately 2-4 wt% of CI/CM material to a volatile-depleted proto-Earth can explain the abundances of many of the most volatile elements, although some solar-like material is also required. Two dynamical models of terrestrial planet formation predict that the carbonaceous chondrites formed either in the asteroid belt ('classical' model) or in the outer Solar System (5-15 AU in the Grand Tack model). To test these models, at present the H isotopes of water are the most promising indicators of formation location because they should have become increasingly D-rich with distance from the Sun. The estimated initial H isotopic compositions of water accreted by the CI, CM, CR and Tagish Lake carbonaceous chondrites were much more D-poor than measured outer Solar System objects. A similar pattern is seen for N isotopes. The D-poor compositions reflect incomplete re-equilibration with H 2 in the inner Solar System, which is also consistent with the O isotopes of chondritic water. On balance, it seems that the carbonaceous chondrites and their water did not form very far out in the disc, almost certainly not beyond the orbit of Saturn when its moons formed (approx. 3-7 AU in the Grand Tack model) and possibly close to where they are found today.This article is part of the themed issue 'The origin, history and role of water in the evolution of the inner Solar System'. © 2017 The Author(s).

  8. Army Energy and Water Reporting System Assessment

    Energy Technology Data Exchange (ETDEWEB)

    Deprez, Peggy C.; Giardinelli, Michael J.; Burke, John S.; Connell, Linda M.

    2011-09-01

    There are many areas of desired improvement for the Army Energy and Water Reporting System. The purpose of system is to serve as a data repository for collecting information from energy managers, which is then compiled into an annual energy report. This document summarizes reported shortcomings of the system and provides several alternative approaches for improving application usability and adding functionality. The U.S. Army has been using Army Energy and Water Reporting System (AEWRS) for many years to collect and compile energy data from installations for facilitating compliance with Federal and Department of Defense energy management program reporting requirements. In this analysis, staff from Pacific Northwest National Laboratory found that substantial opportunities exist to expand AEWRS functions to better assist the Army to effectively manage energy programs. Army leadership must decide if it wants to invest in expanding AEWRS capabilities as a web-based, enterprise-wide tool for improving the Army Energy and Water Management Program or simply maintaining a bottom-up reporting tool. This report looks at both improving system functionality from an operational perspective and increasing user-friendliness, but also as a tool for potential improvements to increase program effectiveness. The authors of this report recommend focusing on making the system easier for energy managers to input accurate data as the top priority for improving AEWRS. The next major focus of improvement would be improved reporting. The AEWRS user interface is dated and not user friendly, and a new system is recommended. While there are relatively minor improvements that could be made to the existing system to make it easier to use, significant improvements will be achieved with a user-friendly interface, new architecture, and a design that permits scalability and reliability. An expanded data set would naturally have need of additional requirements gathering and a focus on integrating

  9. Process and system for treating waste water

    Science.gov (United States)

    Olesen, Douglas E.; Shuckrow, Alan J.

    1978-01-01

    A process of treating raw or primary waste water using a powdered, activated carbon/aerated biological treatment system is disclosed. Effluent turbidities less than 2 JTU (Jackson turbidity units), zero TOC (total organic carbon) and in the range of 10 mg/l COD (chemical oxygen demand) can be obtained. An influent stream of raw or primary waste water is contacted with an acidified, powdered, activated carbon/alum mixture. Lime is then added to the slurry to raise the pH to about 7.0. A polyelectrolyte flocculant is added to the slurry followed by a flocculation period -- then sedimentation and filtration. The separated solids (sludge) are aerated in a stabilization sludge basin and a portion thereof recycled to an aerated contact basin for mixing with the influent waste water stream prior to or after contact of the influent stream with the powdered, activated carbon/alum mixture.

  10. Operational water management of Rijnland water system and pilot of ensemble forecasting system for flood control

    Science.gov (United States)

    van der Zwan, Rene

    2013-04-01

    The Rijnland water system is situated in the western part of the Netherlands, and is a low-lying area of which 90% is below sea-level. The area covers 1,100 square kilometres, where 1.3 million people live, work, travel and enjoy leisure. The District Water Control Board of Rijnland is responsible for flood defence, water quantity and quality management. This includes design and maintenance of flood defence structures, control of regulating structures for an adequate water level management, and waste water treatment. For water quantity management Rijnland uses, besides an online monitoring network for collecting water level and precipitation data, a real time control decision support system. This decision support system consists of deterministic hydro-meteorological forecasts with a 24-hr forecast horizon, coupled with a control module that provides optimal operation schedules for the storage basin pumping stations. The uncertainty of the rainfall forecast is not forwarded in the hydrological prediction. At this moment 65% of the pumping capacity of the storage basin pumping stations can be automatically controlled by the decision control system. Within 5 years, after renovation of two other pumping stations, the total capacity of 200 m3/s will be automatically controlled. In critical conditions there is a need of both a longer forecast horizon and a probabilistic forecast. Therefore ensemble precipitation forecasts of the ECMWF are already consulted off-line during dry-spells, and Rijnland is running a pilot operational system providing 10-day water level ensemble forecasts. The use of EPS during dry-spells and the findings of the pilot will be presented. Challenges and next steps towards on-line implementation of ensemble forecasts for risk-based operational management of the Rijnland water system will be discussed. An important element in that discussion is the question: will policy and decision makers, operator and citizens adapt this Anticipatory Water

  11. Biofouling and biocorrosion in industrial water systems.

    Science.gov (United States)

    Coetser, S E; Cloete, T E

    2005-01-01

    Corrosion associated with microorganisms has been recognized for over 50 years and yet the study of microbiologically influenced corrosion (MIC) is relatively new. MIC can occur in diverse environments and is not limited to aqueous corrosion under submerged conditions, but also takes place in humid atmospheres. Biofouling of industrial water systems is the phenomenon whereby surfaces in contact with water are colonized by microorganisms, which are ubiquitous in our environment. However, the economic implications of biofouling in industrial water systems are much greater than many people realize. In a survey conducted by the National Association of Corrosion Engineers of the United States ten years ago, it was found that many corrosion engineer did not accept the role of bacteria in corrosion, and many of then that did, could not recognize and mitigate the problem. Biofouling can be described in terms of its effects on processes and products such as material degradation (bio-corossion), product contamination, mechanical blockages, and impedance of heat transfer. Microorganisms distinguish themselves from other industrial water contaminants by their ability to utilize available nutrient sources, reproduce, and generate intra- and extracellular organic and inorganic substances in water. A sound understanding of the molecular and physiological activities of the microorganisms involved is necessary before strategies for the long term control of biofouling can be format. Traditional water treatment strategies however, have largely failed to address those factors that promote biofouling activities and lead to biocorrosion. Some of the major developments in recent years have been a redefinition of biofilm architecture and the realization that MIC of metals can be best understood as biomineralization.

  12. Guidelines for transient analysis in water transmission and distribution systems

    NARCIS (Netherlands)

    Pothof, I.W.M.; Karney, B.W.

    2012-01-01

    All water systems leak, and many supply systems do so considerably, with water losses typically of approximately 20% of the water production. The IWA Water Loss Task Force aims for a significant reduction of annual water losses by drafting documents to assist practitioners and others to prevent,

  13. 21 CFR 884.6170 - Assisted reproduction water and water purification systems.

    Science.gov (United States)

    2010-04-01

    ... 21 Food and Drugs 8 2010-04-01 2010-04-01 false Assisted reproduction water and water purification... Devices § 884.6170 Assisted reproduction water and water purification systems. (a) Identification. Assisted reproduction water purification systems are devices specifically intended to generate high quality...

  14. Water in micro- and nanofluidics systems described using the water potential

    NARCIS (Netherlands)

    Eijkel, Jan C.T.; van den Berg, Albert

    2005-01-01

    This Tutorial Review shows the behaviour of water in micro- and nanofluidic systems. The chemical potential of water (‘water potential’) conveniently describes the energy level of the water at different locations in and around the system, both in the liquid and gaseous state. Since water moves from

  15. Condensate and feedwater systems, pumps, and water chemistry. Volume seven

    International Nuclear Information System (INIS)

    Anon.

    1986-01-01

    Subject matter includes condensate and feedwater systems (general features of condensate and feedwater systems, condenser hotwell level control, condensate flow, feedwater flow), pumps (principles of fluid flow, types of pumps, centrifugal pumps, positive displacement pumps, jet pumps, pump operating characteristics) and water chemistry (water chemistry fundamentals, corrosion, scaling, radiochemistry, water chemistry control processes, water pretreatment, PWR water chemistry, BWR water chemistry, condenser circulating water chemistry

  16. Operational cost minimization in cooling water systems

    Directory of Open Access Journals (Sweden)

    Castro M.M.

    2000-01-01

    Full Text Available In this work, an optimization model that considers thermal and hydraulic interactions is developed for a cooling water system. It is a closed loop consisting of a cooling tower unit, circulation pump, blower and heat exchanger-pipe network. Aside from process disturbances, climatic fluctuations are considered. Model constraints include relations concerning tower performance, air flowrate requirement, make-up flowrate, circulating pump performance, heat load in each cooler, pressure drop constraints and climatic conditions. The objective function is operating cost minimization. Optimization variables are air flowrate, forced water withdrawal upstream the tower, and valve adjustment in each branch. It is found that the most significant operating cost is related to electricity. However, for cooled water temperatures lower than a specific target, there must be a forced withdrawal of circulating water and further makeup to enhance the cooling tower capacity. Additionally, the system is optimized along the months. The results corroborate the fact that the most important variable on cooling tower performance is not the air temperature itself, but its humidity.

  17. Spin Sum Rules and Polarizabilities: Results from Jefferson Lab

    International Nuclear Information System (INIS)

    Jian-Ping Chen

    2006-01-01

    The nucleon spin structure has been an active, exciting and intriguing subject of interest for the last three decades. Recent experimental data on nucleon spin structure at low to intermediate momentum transfers provide new information in the confinement regime and the transition region from the confinement regime to the asymptotic freedom regime. New insight is gained by exploring moments of spin structure functions and their corresponding sum rules (i.e. the generalized Gerasimov-Drell-Hearn, Burkhardt-Cottingham and Bjorken). The Burkhardt-Cottingham sum rule is verified to good accuracy. The spin structure moments data are compared with Chiral Perturbation Theory calculations at low momentum transfers. It is found that chiral perturbation calculations agree reasonably well with the first moment of the spin structure function g 1 at momentum transfer of 0.05 to 0.1 GeV 2 but fail to reproduce the neutron data in the case of the generalized polarizability (delta) LT (the (delta) LT puzzle). New data have been taken on the neutron ( 3 He), the proton and the deuteron at very low Q 2 down to 0.02 GeV 2 . They will provide benchmark tests of Chiral dynamics in the kinematic region where the Chiral Perturbation theory is expected to work

  18. Generalized polarizabilities of the nucleon in baryon chiral perturbation theory

    Energy Technology Data Exchange (ETDEWEB)

    Lensky, Vadim [Johannes Gutenberg Universitaet Mainz, Institut fuer Kernphysik, Cluster of Excellence PRISMA, Mainz (Germany); Institute for Theoretical and Experimental Physics, Moscow (Russian Federation); National Research Nuclear University MEPhI (Moscow Engineering Physics Institute), Moscow (Russian Federation); Pascalutsa, Vladimir; Vanderhaeghen, Marc [Johannes Gutenberg Universitaet Mainz, Institut fuer Kernphysik, Cluster of Excellence PRISMA, Mainz (Germany)

    2017-02-15

    The nucleon generalized polarizabilities (GPs), probed in virtual Compton scattering (VCS), describe the spatial distribution of the polarization density in a nucleon. They are accessed experimentally via the process of electron-proton bremsstrahlung (ep → epγ) at electron-beam facilities, such as MIT-Bates, CEBAF (Jefferson Lab), and MAMI (Mainz). We present the calculation of the nucleon GPs and VCS observables at next-to-leading order in baryon chiral perturbation theory (BχPT), and confront the results with the empirical information. At this order our results are predictions, in the sense that all the parameters are well known from elsewhere. Within the relatively large uncertainties of our calculation we find good agreement with the experimental observations of VCS and the empirical extractions of the GPs. We find large discrepancies with previous chiral calculations - all done in heavy-baryon χPT (HBχPT) - and discuss the differences between BχPT and HBχPT responsible for these discrepancies. (orig.)

  19. The muon anomalous magnetic moment and the pion polarizability

    Energy Technology Data Exchange (ETDEWEB)

    Engel, Kevin T. [University of Maryland, College Park, MD 20742 (United States); Ramsey-Musolf, Michael J. [Physics Department, University of Massachusetts Amherst, Amherst, MA 01003 (United States); Kellogg Radiation Laboratory, California Institute of Technology, Pasadena, CA 91125 (United States)

    2014-11-10

    We compute the charged pion loop contribution to the muon anomalous magnetic moment a{sub μ}, taking into account the previously omitted effect of the charged pion polarizability, (α{sub 1}−β{sub 1}){sub π{sup +}}. We evaluate this contribution using two different models that are consistent with the requirements of chiral symmetry in the low-momentum regime and perturbative quantum chromodynamics in the asymptotic region. The result may increase the disagreement between the present experimental value for a{sub μ} and the theoretical, Standard Model prediction by as much as ∼60×10{sup −11}, depending on the value of (α{sub 1}−β{sub 1}){sub π{sup +}} and the choice of the model. The planned determination of (α{sub 1}−β{sub 1}){sub π{sup +}} at Jefferson Laboratory will eliminate the dominant parametric error, leaving a theoretical model uncertainty commensurate with the error expected from planned Fermilab measurement of a{sub μ}.

  20. Dipole polarizability of neutron rich nuclei and the symmetry energy

    Energy Technology Data Exchange (ETDEWEB)

    Horvat, Andrea; Johansen, Jacob; Miki, Kenjiro; Schindler, Fabia; Schrock, Philipp [IKP, TU Darmstadt (Germany); Aumann, Thomas [IKP, TU Darmstadt (Germany); GSI, Darmstadt (Germany); Boretzky, Konstanze [GSI, Darmstadt (Germany); Collaboration: R3B-Collaboration

    2015-07-01

    As a part of a systematic investigation of the dipole response of stable up to very neutron rich tin isotopes, nuclear and electromagnetic excitation of {sup 124}Sn-{sup 134}Sn has been investigated at relativistic energies in inverse kinematics induced by carbon and lead targets at the LAND-R3B setup at GSI in Darmstadt. The electric dipole response and the nuclear reaction cross section, total and charge-changing, are obtained from the kinematically complete determination of momenta of all particles on an event by event basis. The dipole polarizability is extracted from the Coulomb excitation interaction channel, in order to make use of relevant correlations of this observable with nuclear matter properties such as the symmetry energy at saturation density (J) and it's slope (L). The systematics of the low-lying ''pygmy'' dipole strength, the giant dipole resonance (GDR) and the neutron skin thickness are determined with respect to increasing isospin asymmetry. This talk also discusses the correlations and sensitivities of these variables and observables obtained within the framework of nuclear energy density functional theory.

  1. New experimental method for investigation of the nucleon polarizabilities

    International Nuclear Information System (INIS)

    Yevetska, O.; Watzlawik, S.; Ahrens, J.; Alkhazov, G.D.; Chizhov, V.P.; Maev, E.M.; Neumann-Cosel, P. von; Orischin, E.M.; Petrov, G.E.; Porte, J.-M.; Richter, A.; Sarantsev, V.V.; Schrieder, G.; Smirenin, Yu.V.

    2010-01-01

    At the continuous wave (cw) Superconducting Darmstadt Electron Linear Accelerator S-DALINAC, a new method has been developed for the determination of the electric (α-bar) and magnetic (β-bar) polarizabilities of the proton and the deuteron. For that purpose the energy and angular dependence of the differential cross-section for elastic γp and γd scattering of bremsstrahlung photons in the energy range between 20 and 100 MeV is measured by detecting the recoiling proton (deuteron) in coincidence with the scattered bremsstrahlung photon. α-bar and β-bar are then found by means of a best fit to a theoretical description of the scattering cross-section with these quantities as open parameters. The experimental setup consists of a bremsstrahlung photon facility, two specially designed high pressure hydrogen (deuterium) ionization chambers which serve as targets and detectors of the recoil proton (deuteron), NaI gamma spectrometers and several additional detectors for beam diagnostics and normalization. The whole setup was tested using bremsstrahlung photon beams with endpoint energies of 60 and 79.3 MeV. The results of the test experiments show that future high-statistics measurements are feasible.

  2. El Naschie's structures in the electrodynamics of polarizable media

    International Nuclear Information System (INIS)

    Agop, M.; Merches, I.; Enache, V.

    2005-01-01

    Using the concept of 'combined field', an electrodynamics of polarizable media on a fractal space-time is constructed. In this context, using the scale relativity theory, the permanent electric moment, the induced electric moment, the vacuum fluctuations, the paraelectrics, the diaelectrics, the electric Zeeman-type effect, the electric Einstein-de Haas-type effect, the electric Aharonov-Bohm-type effect, the superconductors in the 'combined field', the double layers as coherent structures, the magnetic Aharonov-Casher-type effect, are analyzed. Correspondence with the ε (∞) space-time is accomplished either by admitting an anomal electric Zeeman-type effect, or through a fractal string as in the case of a superconductor in 'combined field', or, by phase coherence of the electron-ion pairs from the electric double layers (El Naschie's coherence). Moreover, the electric double layer or multiple layer may be considered as two-dimensional projections of the same El Naschie's fractal strings (higher-dimensional strings in ε (∞) space-time)

  3. Cold Vacuum Drying facility deionized water system design description

    International Nuclear Information System (INIS)

    PITKOFF, C.C.

    1999-01-01

    This document describes the Cold Vacuum Drying Facility (CVDF) de-ionized water system. The de-ionized water system is used to provide clean, conditioned water, free from contaminants, chlorides and iron for the CVD Facility. Potable water is supplied to the deionized water system, isolated by a backflow prevention device. After the de-ionization process is complete, via a packaged de-ionization unit, de-ionized water is supplied to the process deionization unit

  4. Diverless pipeline repair system for deep water

    Energy Technology Data Exchange (ETDEWEB)

    Spinelli, Carlo M. [Eni Gas and Power, Milan (Italy); Fabbri, Sergio; Bachetta, Giuseppe [Saipem/SES, Venice (Italy)

    2009-07-01

    SiRCoS (Sistema Riparazione Condotte Sottomarine) is a diverless pipeline repair system composed of a suite of tools to perform a reliable subsea pipeline repair intervention in deep and ultra deep water which has been on the ground of the long lasting experience of Eni and Saipem in designing, laying and operating deep water pipelines. The key element of SiRCoS is a Connection System comprising two end connectors and a repair spool piece to replace a damaged pipeline section. A Repair Clamp with elastomeric seals is also available for pipe local damages. The Connection System is based on pipe cold forging process, consisting in swaging the pipe inside connectors with suitable profile, by using high pressure seawater. Three swaging operations have to be performed to replace the damaged pipe length. This technology has been developed through extensive theoretical work and laboratory testing, ending in a Type Approval by DNV over pipe sizes ranging from 20 inches to 48 inches OD. A complete SiRCoS system has been realised for the Green Stream pipeline, thoroughly tested in workshop as well as in shallow water and is now ready, in the event of an emergency situation.The key functional requirements for the system are: diverless repair intervention and fully piggability after repair. Eni owns this technology and is now available to other operators under Repair Club arrangement providing stand-by repair services carried out by Saipem Energy Services. The paper gives a description of the main features of the Repair System as well as an insight into the technological developments on pipe cold forging reliability and long term duration evaluation. (author)

  5. 21 CFR 1250.82 - Potable water systems.

    Science.gov (United States)

    2010-04-01

    ... 21 Food and Drugs 8 2010-04-01 2010-04-01 false Potable water systems. 1250.82 Section 1250.82... SANITATION Sanitation Facilities and Conditions on Vessels § 1250.82 Potable water systems. The following conditions must be met by vessel water systems used for the storage and distribution of water which has met...

  6. All-Atom Polarizable Force Field for DNA Based on the Classical Drude Oscillator Model

    Science.gov (United States)

    Savelyev, Alexey; MacKerell, Alexander D.

    2014-01-01

    Presented is a first generation atomistic force field for DNA in which electronic polarization is modeled based on the classical Drude oscillator formalism. The DNA model is based on parameters for small molecules representative of nucleic acids, including alkanes, ethers, dimethylphosphate, and the nucleic acid bases and empirical adjustment of key dihedral parameters associated with the phosphodiester backbone, glycosidic linkages and sugar moiety of DNA. Our optimization strategy is based on achieving a compromise between satisfying the properties of the underlying model compounds in the gas phase targeting QM data and reproducing a number of experimental properties of DNA duplexes in the condensed phase. The resulting Drude force field yields stable DNA duplexes on the 100 ns time scale and satisfactorily reproduces (1) the equilibrium between A and B forms of DNA and (2) transitions between the BI and BII sub-states of B form DNA. Consistency with the gas phase QM data for the model compounds is significantly better for the Drude model as compared to the CHARMM36 additive force field, which is suggested to be due to the improved response of the model to changes in the environment associated with the explicit inclusion of polarizability. Analysis of dipole moments associated with the nucleic acid bases shows the Drude model to have significantly larger values than those present in CHARMM36, with the dipoles of individual bases undergoing significant variations during the MD simulations. Additionally, the dipole moment of water was observed to be perturbed in the grooves of DNA. PMID:24752978

  7. Radioecological models for inland water systems

    International Nuclear Information System (INIS)

    Raskob, W.; Popov, A.; Zheleznyak, M.J.

    1998-04-01

    Following a nuclear accident, radioactivity may either be directly discharged into rivers, lakes and reservoirs or - after the re-mobilisation of dry and wet deposited material by rain events - may result in the contamination of surface water bodies. These so-called aquatic exposure pathways are still missing in the decision support system IMIS/PARK. Therefore, a study was launched to analyse aquatic and radioecological models with respect to their applicability for assessing the radiation exposure of the population. The computer codes should fulfil the following requirements: 1. to quantify the impact of radionuclides in water systems from direct deposition and via runoff, both dependent on time and space, 2. to forecast the activity concentration in water systems (rivers and lakes) and sediment, both dependent on time and space, and 3. to assess the time dependent activity concentration in fish. To that purpose, a literature survey was conducted to collect a list of all relevant computer models potentially suitable for these tasks. In addition, a detailed overview of the key physical process was provided, which should be considered in the models. Based on the three main processes, 9 codes were selected for the runoff from large watersheds, 19 codes for the river transport and 14 for lakes. (orig.) [de

  8. Polarizable Force Field for DNA Based on the Classical Drude Oscillator: I. Refinement Using Quantum Mechanical Base Stacking and Conformational Energetics.

    Science.gov (United States)

    Lemkul, Justin A; MacKerell, Alexander D

    2017-05-09

    Empirical force fields seek to relate the configuration of a set of atoms to its energy, thus yielding the forces governing its dynamics, using classical physics rather than more expensive quantum mechanical calculations that are computationally intractable for large systems. Most force fields used to simulate biomolecular systems use fixed atomic partial charges, neglecting the influence of electronic polarization, instead making use of a mean-field approximation that may not be transferable across environments. Recent hardware and software developments make polarizable simulations feasible, and to this end, polarizable force fields represent the next generation of molecular dynamics simulation technology. In this work, we describe the refinement of a polarizable force field for DNA based on the classical Drude oscillator model by targeting quantum mechanical interaction energies and conformational energy profiles of model compounds necessary to build a complete DNA force field. The parametrization strategy employed in the present work seeks to correct weak base stacking in A- and B-DNA and the unwinding of Z-DNA observed in the previous version of the force field, called Drude-2013. Refinement of base nonbonded terms and reparametrization of dihedral terms in the glycosidic linkage, deoxyribofuranose rings, and important backbone torsions resulted in improved agreement with quantum mechanical potential energy surfaces. Notably, we expand on previous efforts by explicitly including Z-DNA conformational energetics in the refinement.

  9. A water flow calorimeter calibration system

    International Nuclear Information System (INIS)

    Ullrich, F.T.

    1983-01-01

    Neutral beam systems are instrumented by several water flow calorimeter systems, and some means is needed to verify the accuracy of such systems and diagnose their failures. This report describes a calibration system for these calorimeters. The calibrator consists of two 24 kilowatt circulation water heaters, with associated controls and instrumentation. The unit can supply power from 0 to 48 kW in five coarse steps and one fine range. Energy is controlled by varying the power and the time of operation of the heaters. The power is measured by means of precision power transducers, and the energy is measured by integrating the power with respect to time. The accuracy of the energy measurement is better than 0.5% when the power supplied is near full scale, and the energy resolution is better than 1 kilojoule. The maximum energy delivered is approximately 50 megajoules. The calorimetry loop to be calibrated is opened, and the calibrator is put in series with the calorimeter heat source. The calorimeter is then operated in its normal fashion, with the calibrator used as the heat source. The calibrator can also be used in a stand alone mode to calibrate calorimeter sensors removed from systems

  10. Variational principles for the static electric and magnetic polarizabilities of anisotropic media with perfect electric conductor inclusions

    International Nuclear Information System (INIS)

    Sjoeberg, Daniel

    2009-01-01

    We present four variational principles for the electric and magnetic polarizabilities for a structure consisting of anisotropic media with perfect electric conductor (PEC) inclusions. From these principles, we derive monotonicity results and upper and lower bounds on the electric and magnetic polarizabilities. When computing the polarizabilities numerically, the bounds can be used as error bounds. The variational principles demonstrate important differences between electrostatics and magnetostatics when PEC bodies are present.

  11. Operator Support System for Pressurized Water Reactor

    International Nuclear Information System (INIS)

    Wei Renjie; Shen Shifei

    1996-01-01

    Operator Support System for Pressurized Water Reactor (OSSPWR) has been developed under the sponsorship of IAEA from August 1994. The project is being carried out by the Department of Engineering Physics, Tsinghua University, Beijing, China. The Design concepts of the operator support functions have been established. The prototype systems of OSSPWR has been developed as well. The primary goal of the project is to create an advanced operator support system by applying new technologies such as artificial intelligence (AI) techniques, advanced communication technologies, etc. Recently, the advanced man-machine interface for nuclear power plant operators has been developed. It is connected to the modern computer systems and utilizes new high performance graphic displays. (author). 6 refs, 4 figs

  12. Linear response coupled cluster theory with the polarizable continuum model within the singles approximation for the solvent response

    Science.gov (United States)

    Caricato, Marco

    2018-04-01

    We report the theory and the implementation of the linear response function of the coupled cluster (CC) with the single and double excitations method combined with the polarizable continuum model of solvation, where the correlation solvent response is approximated with the perturbation theory with energy and singles density (PTES) scheme. The singles name is derived from retaining only the contribution of the CC single excitation amplitudes to the correlation density. We compare the PTES working equations with those of the full-density (PTED) method. We then test the PTES scheme on the evaluation of excitation energies and transition dipoles of solvated molecules, as well as of the isotropic polarizability and specific rotation. Our results show a negligible difference between the PTED and PTES schemes, while the latter affords a significantly reduced computational cost. This scheme is general and can be applied to any solvation model that includes mutual solute-solvent polarization, including explicit models. Therefore, the PTES scheme is a competitive approach to compute response properties of solvated systems using CC methods.

  13. Apparatus, System, and Method for Forward Osmosis in Water Reuse

    KAUST Repository

    Yangali-Quintanilla, Victor; Li, Zhenyu; Valladares Linares, Rodrigo; Amy, Gary

    2013-01-01

    An apparatus, system, and method for desalinating water is presented. The invention relates to recovery of water from impaired water sources by using FO and seawater as draw solution (DS). The seawater becomes diluted over time and can be easily

  14. Hartree-Fock limit values of multipole moments, polarizabilities, and hyperpolarizabilities for atoms and diatomic molecules

    Science.gov (United States)

    Kobus, Jacek

    2015-02-01

    Recently it has been demonstrated that the finite difference Hartree-Fock method can be used to deliver highly accurate values of electric multipole moments together with polarizabilities αz z,Az ,z z , and hyperpolarizabilities βz z z, γz z z,Bz z ,z z , for the ground states of various atomic and diatomic systems. Since these results can be regarded as de facto Hartree-Fock limit values their quality is of the utmost importance. This paper reexamines the use of the finite field method to calculate these electric properties, discusses its accuracy, and presents an updated list of the properties for the following atoms and diatomic molecules: H-, He, Li, Li+,Li2 +,Li-,Be2 + , Be, B+,C2 + , Ne, Mg2 +, Mg, Al+,Si2 + , Ar, K+,Ca2 +,Rb+,Sr2 +,Zr4 +,He2 , Be2,N2,F2,O2 , HeNe, LiH2 +, LiCl, LiBr, BH, CO, FH, NaCl, and KF. The potential energy curves and the dependence of the electric properties on the internuclear distance is also studied for He2,LiH+,Be2 , and HeNe systems.

  15. Passive systems for light water reactors

    International Nuclear Information System (INIS)

    Adinolfi, R.; Noviello, L.

    1990-01-01

    The paper reviews the most original concepts that have been considered in Italy for the back-fitting of the nuclear power plants in order to reduce the probability and the importance of the release to the environment in case of a core melt. With reference either to BWR or PWR, passive concepts have been considered for back-fitting in the following areas: pump seals damage prevention and ECCS passive operation; reactor passive depressurization; molten reactor core passive cooling; metal containment passive water cooling through a water tank located at high level; containment isolation improvement through a sealing system; containment leaks control and limitation of environmental release. In addition some considerations will be made on the protection against external events introduced from the beginning on the PUN design either on building and equipment lay-out either on structure design. (author). 5 figs

  16. Empirical parameters for solvent acidity, basicity, dipolarity, and polarizability of the ionic liquids [BMIM][BF4] and [BMIM][PF6].

    Science.gov (United States)

    del Valle, J C; García Blanco, F; Catalán, J

    2015-04-02

    The empirical solvent scales for polarizability (SP), dipolarity (SdP), acidity (SA), and basicity (SB) have been successfully used to interpret the solvatochromism of compounds dissolved in organic solvents and their solvent mixtures. Providing that the published solvatochromic parameters for the ionic liquids 1-(1-butyl)-3-methylimidazolium tetrafluoroborate, [BMIM][BF4] and 1-(1-butyl)-3-methylimidazolium hexafluorophosphate, [BMIM][PF6], are excessively widespread, their SP, SdP, SA, and SB values are measured herein at temperatures from 293 to 353 K. Four key points are emphasized herein: (i) the origin of the solvatochromic solvent scales--the gas phase, that is the absence of any medium perturbation--; (ii) the separation of the polarizability and dipolarity effects; (iii) the simplification of the probing process in order to obtain the solvatochromic parameters; and (iv) the SP, SdP, SA, and SB solvent scales can probe the polarizability, dipolarity, acidity, and basicity of ionic liquids as well as of organic solvents and water-organic solvent mixtures. From the multiparameter approach using the four pure solvent scales one can draw the conclusion that (a) the solvent influence of [BMIM][BF4] parallels that of formamide at 293 K, both of them miscible with water; (b) [BMIM][PF6] shows a set of solvatochromic parameters similar to that of chloroacetonitrile, both of them water insoluble; and (c) that the corresponding solvent acidity and basicity of the ionic liquids can be explained to a great extent from the cation species by comparing the empirical parameters of [BMIM](+) with those of the solvent 1-methylimidazole. The insolubility of [BMIM][PF6] in water as compared to [BMIM][BF4] is tentatively connected to some extent to the larger molar volume of the anion [PF6](-), and to the difference in basicity of [PF6](-) and [BF4](-).

  17. Sodium-water reaction product flow system

    Energy Technology Data Exchange (ETDEWEB)

    Shirataki, K; Wada, H

    1978-11-18

    Purpose: To provide the subject equipments wherein thermal insulating layers which neither exfoliate nor react by the impact due to high temperature sodium and hydrogen gas and are used for mitigating the thermal impact are provided on the inner surfaces of the emission system equipments, thereby preventing the destruction of the emission system equipments. Constitution: Thermal insulating layers are formed on the inner surfaces of sodium-water reaction product emission system equipments, that is, the inner surface of the emission system pipeline, that of the accommodation vessel and the surface of the cyclone separator, by film treatment, coating or heat resisting coating, and these surfaces are covered with the layers. Each of the layers is made of a material which does not cause a rapid reaction with high temperature sodium or hydrogen gas nor exfoliates and is withstandable for several seconds in which the thermal impact of at least the emission system comes into question, and its thickness is more than one capable of securing the necessary thermal resistance computed by the thermal impact analysis of the emission system.

  18. Sodium-water reaction product flow system

    International Nuclear Information System (INIS)

    Shirataki, Koji; Wada, Hozumi.

    1978-01-01

    Purpose: To provide the subject equipments wherein thermal insulating layers which neither exfoliate nor react by the impact due to high temperature sodium and hydrogen gas and are used for mitigating the thermal impact are provided on the inner surfaces of the emission system equipments, thereby preventing the destruction of the emission system equipments. Constitution: Thermal insulating layers are formed on the inner surfaces of sodium-water reaction product emission system equipments, that is, the inner surface of the emission system pipeline, that of the accommodation vessel and the surface of the cyclone separator, by film treatment, coating or heat resisting coating, and these surfaces are covered with the layers. Each of the layers is made of a material which does not cause a rapid reaction with high temperature sodium or hydrogen gas nor exfoliates and is withstandable for several seconds in which the thermal impact of at least the emission system comes into question, and its thickness is more than one capable of securing the necessary thermal resistance computed by the thermal impact analysis of the emission system. (Yoshihara, H.)

  19. Correlation among electronegativity, cation polarizability, optical basicity and single bond strength of simple oxides

    Energy Technology Data Exchange (ETDEWEB)

    Dimitrov, Vesselin, E-mail: vesselin@uctm.edu [Department of Silicate Technology, University of Chemical Technology and Metallurgy, 8, Kl. Ohridski Blvd., Sofia 1756 (Bulgaria); Komatsu, Takayuki, E-mail: komatsu@mst.nagaokaut.ac.jp [Department of Materials Science and Technology, Nagaoka University of Technology, 1603-1 Kamitomioka-cho, Nagaoka 940-2188 (Japan)

    2012-12-15

    A suitable relationship between free-cation polarizability and electronegativity of elements in different valence states and with the most common coordination numbers has been searched on the basis of the similarity in physical nature of both quantities. In general, the cation polarizability increases with decreasing element electronegativity. A systematic periodic change in the polarizability against the electronegativity has been observed in the isoelectronic series. It has been found that generally the optical basicity increases and the single bond strength of simple oxides decreases with decreasing the electronegativity. The observed trends have been discussed on the basis of electron donation ability of the oxide ions and type of chemical bonding in simple oxides. - Graphical abstract: This figure shows the single bond strength of simple oxides as a function of element electronegativity. A remarkable correlation exists between these independently obtained quantities. High values of electronegativity correspond to high values of single bond strength and vice versa. It is obvious that the observed trend in this figure is closely related to the type of chemical bonding in corresponding oxide. Highlights: Black-Right-Pointing-Pointer A suitable relationship between free-cation polarizability and electronegativity of elements was searched. Black-Right-Pointing-Pointer The cation polarizability increases with decreasing element electronegativity. Black-Right-Pointing-Pointer The single bond strength of simple oxides decreases with decreasing the electronegativity. Black-Right-Pointing-Pointer The observed trends were discussed on the basis of type of chemical bonding in simple oxides.

  20. Static electric dipole polarizabilities of tri- and tetravalent U, Np, and Pu ions.

    Science.gov (United States)

    Parmar, Payal; Peterson, Kirk A; Clark, Aurora E

    2013-11-21

    High-quality static electric dipole polarizabilities have been determined for the ground states of the hard-sphere cations of U, Np, and Pu in the III and IV oxidation states. The polarizabilities have been calculated using the numerical finite field technique in a four-component relativistic framework. Methods including Fock-space coupled cluster (FSCC) and Kramers-restricted configuration interaction (KRCI) have been performed in order to account for electron correlation effects. Comparisons between polarizabilities calculated using Dirac-Hartree-Fock (DHF), FSCC, and KRCI methods have been made using both triple- and quadruple-ζ basis sets for U(4+). In addition to the ground state, this study also reports the polarizability data for the first two excited states of U(3+/4+), Np(3+/4+), and Pu(3+/4+) ions at different levels of theory. The values reported in this work are the most accurate to date calculations for the dipole polarizabilities of the hard-sphere tri- and tetravalent actinide ions and may serve as reference values, aiding in the calculation of various electronic and response properties (for example, intermolecular forces, optical properties, etc.) relevant to the nuclear fuel cycle and material science applications.

  1. Contamination Control and Monitoring of Tap Water as Fluid in Industrial Tap Water Hydraulic Systems

    DEFF Research Database (Denmark)

    Conrad, Finn; Adelstorp, Anders

    1998-01-01

    Presentation of results and methods addressed to contamination control and monitoring of tap water as fluid in tap water hydraulic systems.......Presentation of results and methods addressed to contamination control and monitoring of tap water as fluid in tap water hydraulic systems....

  2. Biological stability in drinking water distribution systems : A novel approach for systematic microbial water quality monitoring

    NARCIS (Netherlands)

    Prest, E.I.E.D.

    2015-01-01

    Challenges to achieve biological stability in drinking water distribution systems Drinking water is distributed from the treatment facility to consumers through extended man-made piping systems. The World Health Organization drinking water guidelines (2006) stated that “Water entering the

  3. Water quality diagnosis system for power plant

    International Nuclear Information System (INIS)

    Igarashi, Hiroo; Fukumoto, Toshihiko

    1991-01-01

    An AI diagnose system for the water quality control of a BWR type reactor is divided into a general diagnosing section for generally classifying the water quality conditions of the plant depending on a causal relation between the symptom of the water quality abnormality and its causes, generally diagnosing the position and the cause of the abnormality and ranking the items considered to be the cause, and a detail diagnosing section for a further diagnosis based on the result of the diagnosis in the former section. The general diagnosing section provides a plurality of threshold values showing the extent of the abnormality depending on the cause to the causal relation between the causes and the forecast events previously formed depending on the data of process sensors in the plant. Since the diagnosis for the abnormality and normality is given not only as an ON or OFF mode but also as the extent thereof, it can enter the detailed diagnosis in the most plausible order, based on a plurality of estimated causes, to enable to find the case and take a counter-measure in an early stage. (N.H.)

  4. Chapter 13. Industrial Application of Tap Water Hydraulic Systems

    DEFF Research Database (Denmark)

    Conrad, Finn; Adelstorp, Anders

    1997-01-01

    Design and application of modern pure tap water components and systems in industries, in particular food processing industry.......Design and application of modern pure tap water components and systems in industries, in particular food processing industry....

  5. Chapter 12. Pure Tap Water Hydraulic Systems and Applications

    DEFF Research Database (Denmark)

    Conrad, Finn; Adelstorp, Anders

    1997-01-01

    Presentation of developed a modern pure tap water hydraulic components (Nessie), systems and industrial applications.......Presentation of developed a modern pure tap water hydraulic components (Nessie), systems and industrial applications....

  6. Nitrification in Chloraminated Drinking Water Distribution Systems - Occurrence

    Science.gov (United States)

    This chapter discusses available information on nitrification occurrence in drinking water chloraminated distribution systems. Chapter 4 provides an introduction to causes and controls for nitrification in chloraminated drinking water systems. Both chapters are intended to serve ...

  7. Solar system design for water pumping

    Science.gov (United States)

    Abdelkader, Hadidi; Mohammed, Yaichi

    2018-05-01

    In our days, it seems to us that nobody can suspect it on the importance of water and energy for the human needs. With technological advances, the energy need does not cease increasing. This problem of energy is even more sensitive in the isolated sites where the use of the traditional resources proves often very expensive. Indeed, several constraints, like the transport of fuel and the routine maintenances of the diesel engines, return the search for an essential alternative energy source for this type of sites. It summer necessary to seek other resources of energy of replacement. Renewable energies, like photovoltaic energy, wind or hydraulic, represent a replacement solution par excellence and they are used more and more in our days more especially as the national territory has one of the solar layers highest with the world. The duration of insolation can reach the 3900 hours/year on the Sahara. The energy acquired daily on a horizontal surface of 1m2 is about 5kWh, that is to say meadows of 2263kWh/m2/year in the south of the country. The photovoltaic energy utilization for pumping of water is well adapted for more the share of the arid and semi-arid areas because of the existence in these areas of an underground hydraulic potential not very major. Another very important coincidence supports the use of this type of energy for the water pumping is that the demand for water, especially in agriculture, reached its maximum in hot weather and dryness where it is precisely the moment when one has access to the maximum of solar energy. The goal to see an outline on the general composition of a photovoltaic system of pumping, as well as the theoretical elements making it possible to dimension the current pumping stations.

  8. Solar system design for water pumping

    Directory of Open Access Journals (Sweden)

    Abdelkader Hadidi

    2018-01-01

    Full Text Available In our days, it seems to us that nobody can suspect it on the importance of water and energy for the human needs. With technological advances, the energy need does not cease increasing. This problem of energy is even more sensitive in the isolated sites where the use of the traditional resources proves often very expensive. Indeed, several constraints, like the transport of fuel and the routine maintenances of the diesel engines, return the search for an essential alternative energy source for this type of sites. It summer necessary to seek other resources of energy of replacement. Renewable energies, like photovoltaic energy, wind or hydraulic, represent a replacement solution par excellence and they are used more and more in our days more especially as the national territory has one of the solar layers highest with the world. The duration of insolation can reach the 3900 hours/year on the Sahara. The energy acquired daily on a horizontal surface of 1m2 is about 5kWh, that is to say meadows of 2263kWh/m2/year in the south of the country. The photovoltaic energy utilization for pumping of water is well adapted for more the share of the arid and semi-arid areas because of the existence in these areas of an underground hydraulic potential not very major. Another very important coincidence supports the use of this type of energy for the water pumping is that the demand for water, especially in agriculture, reached its maximum in hot weather and dryness where it is precisely the moment when one has access to the maximum of solar energy. The goal to see an outline on the general composition of a photovoltaic system of pumping, as well as the theoretical elements making it possible to dimension the current pumping stations.

  9. On the importance of excited state dynamic response electron correlation in polarizable embedding methods.

    Science.gov (United States)

    Eriksen, Janus J; Sauer, Stephan P A; Mikkelsen, Kurt V; Jensen, Hans J Aa; Kongsted, Jacob

    2012-09-30

    We investigate the effect of including a dynamic reaction field at the lowest possible ab inito wave function level of theory, namely the Hartree-Fock (HF) self-consistent field level within the polarizable embedding (PE) formalism. We formulate HF based PE within the linear response theory picture leading to the PE-random-phase approximation (PE-RPA) and bridge the expressions to a second-order polarization propagator approximation (SOPPA) frame such that dynamic reaction field contributions are included at the RPA level in addition to the static response described at the SOPPA level but with HF induced dipole moments. We conduct calculations on para-nitro-aniline and para-nitro-phenolate using said model in addition to dynamic PE-RPA and PE-CAM-B3LYP. We compare the results to recently published PE-CCSD data and demonstrate how the cost effective SOPPA-based model successfully recovers a great portion of the inherent PE-RPA error when the observable is the solvatochromic shift. We furthermore demonstrate that whenever the change in density resulting from the ground state-excited state electronic transition in the solute is not associated with a significant change in the electric field, dynamic response contributions formulated at the HF level of theory manage to capture the majority of the system response originating from derivative densities. Copyright © 2012 Wiley Periodicals, Inc.

  10. The cavity electromagnetic field within the polarizable continuum model of solvation

    Energy Technology Data Exchange (ETDEWEB)

    Pipolo, Silvio, E-mail: silvio.pipolo@nano.cnr.it [Center S3, CNR Institute of Nanoscience, Modena (Italy); Department of Physics, University of Modena and Reggio Emilia, Modena (Italy); Corni, Stefano, E-mail: stefano.corni@nano.cnr.it [Center S3, CNR Institute of Nanoscience, Modena (Italy); Cammi, Roberto, E-mail: roberto.cammi@unipr.it [Department of Chemistry, Università degli studi di Parma, Parma (Italy)

    2014-04-28

    Cavity field effects can be defined as the consequences of the solvent polarization induced by the probing electromagnetic field upon spectroscopies of molecules in solution, and enter in the definitions of solute response properties. The polarizable continuum model of solvation (PCM) has been extended in the past years to address the cavity-field issue through the definition of an effective dipole moment that couples to the external electromagnetic field. We present here a rigorous derivation of such cavity-field treatment within the PCM starting from the general radiation-matter Hamiltonian within inhomogeneous dielectrics and recasting the interaction term to a dipolar form within the long wavelength approximation. To this aim we generalize the Göppert-Mayer and Power-Zienau-Woolley gauge transformations, usually applied in vacuo, to the case of a cavity vector potential. Our derivation also allows extending the cavity-field correction in the long-wavelength limit to the velocity gauge through the definition of an effective linear momentum operator. Furthermore, this work sets the basis for the general PCM treatment of the electromagnetic cavity field, capable to describe the radiation-matter interaction in dielectric media beyond the long-wavelength limit, providing also a tool to investigate spectroscopic properties of more complex systems such as molecules close to large nanoparticles.

  11. Exploration of dynamic dipole polarizability of impurity doped quantum dots in presence of noise

    Science.gov (United States)

    Ghosh, Anuja; Bera, Aindrila; Saha, Surajit; Arif, Sk. Md.; Ghosh, Manas

    2018-02-01

    Present study strives to perform a rigorous exploration of dynamic dipole polarizability (DDP) of GaAs quantum dot (QD) containing dopant with special reference to influence of Gaussian white noise. Several physical quantities have been varied over a range to observe the modulations of the DDP profiles. Aforesaid physical quantities include magnetic field, confinement potential, dopant location, dopant potential, noise strength, aluminium concentration (only for Alx Ga1 - x As alloy QD), position-dependent effective mass (PDEM), position-dependent dielectric screening function (PDDSF), anisotropy, hydrostatic pressure (HP) and temperature. The DDP profiles reveal noticeable characteristics governed by the particular physical quantity involved, presence/absence of noise, the manner (additive/multiplicative) noise is applied to the system and the incoming photon frequency. As a general observation we have found that additive noise causing greater deviation of the DDP profile from noise-free state than its multiplicative neighbor. The study highlights viable means of harnessing DDP of doped QD under the governance of noise by appropriate adjustment of several relevant factors. The study merits importance in the light of technological applications of QD-based devices where noise appears as an integral component.

  12. Hydrogeology and water quality of the shallow ground-water system in eastern York County, Virginia. Water resources investigation

    International Nuclear Information System (INIS)

    1993-01-01

    The report describes the hydrogeology and water quality of the shallow ground-water system in the eastern part of York County, Va. The report includes a discussion of (1) the aquifers and confining units, (2) the flow of ground water, and (3) the quality of ground water. The report is an evaluation of the shallow ground-water system and focuses on the first 200 ft of sediments below land surface. Historical water-level and water-quality data were not available for the study area; therefore, a network of observation wells was constructed for the study. Water levels were measured to provide an understanding of the flow of ground water through the multiaquifer system. Water samples were collected and analyzed for major inorganic constituents, nutrients, and metals. The report presents maps that show the regional distribution of chloride and iron concentrations. Summary statistics and graphical summaries of selected chemical constituents provide a general assessment of the ground-water quality

  13. Deposit control in process cooling water systems

    International Nuclear Information System (INIS)

    Venkataramani, B.

    1981-01-01

    In order to achieve efficient heat transfer in cooling water systems, it is essential to control the fouling of heat exchanger surfaces. Solubilities of scale forming salts, their growth into crystals, and the nature of the surfaces play important roles in the deposition phenomenon. Condensed phosphates, organic polymers and compounds like phosphates are effective in controlling deposition of scale forming salts. The surface active agents inhibit crystal growth and modify the crystals of the scale forming salts, and thus prevent deposition of dense, uniformly structured crystalline mass on the heat transfer surface. Understanding the mechanism of biofouling is essential to control it by surface active agents. Certain measures taken in the plant, such as back flushing, to control scaling, sometimes may not be effective and can be detrimental to the system itself. (author)

  14. In-Water Hull Cleaning & Filtration System

    Science.gov (United States)

    George, Dan

    2015-04-01

    Dan George R & D Mining Technology LinkedIn GRD Franmarine have received the following prestigious awards in 2014 for their research & development of an in-water hull cleaning and filtration system "The Envirocart: Golden Gecko Award for Environmental Excellence; WA Innovator of the Year - Growth Sector; Department of Fisheries - Excellence in Marine Biosecurity Award - Innovation Category; Lloyd's List Asia Awards - Environmental Award; The Australian Innovation Challenge - Environment, Agriculture and Food Category; and Australian Shipping and Maritime Industry Award - Environmental Transport Award. The Envirocart developed and patented by GRD Franmarine is a revolutionary new fully enclosed capture and containment in-water hull cleaning technology. The Envirocart enables soft Silicon based antifouling paints and coatings containing pesticides such as Copper Oxide to be cleaned in situ using a contactless cleaning method. This fully containerised system is now capable of being deployed to remote locations or directly onto a Dive Support Vessel and is rated to offshore specifications. This is the only known method of in-water hull cleaning that complies with the Department of Agriculture Fisheries and Forestry (DAFF) and Department of Fisheries WA (DoF) Guidelines. The primary underwater cleaning tool is a hydraulically powered hull cleaning unit fitted with rotating discs. The discs can be fitted with conventional brushes for glass or epoxy based coatings or a revolutionary new patented blade system which can remove marine biofouling without damaging the antifouling paint (silicone and copper oxide). Additionally there are a patented range of fully enclosed hand cleaning tools for difficult to access niche areas such as anodes and sea chests, providing an innovative total solution that enables in-water cleaning to be conducted in a manner that causes no biological risk to the environment. In full containment mode or when AIS are present, material is pumped

  15. Manganese deposition in drinking water distribution systems.

    Science.gov (United States)

    Gerke, Tammie L; Little, Brenda J; Barry Maynard, J

    2016-01-15

    This study provides a physicochemical assessment of manganese deposits on brass and lead components from two fully operational drinking water distributions systems. One of the systems was maintained with chlorine; the other, with secondary chloramine disinfection. Synchrotron-based in-situ micro X-ray adsorption near edge structure was used to assess the mineralogy. In-situ micro X-ray fluorescence mapping was used to demonstrate the spatial relationships between manganese and potentially toxic adsorbed metal ions. The Mn deposits ranged in thickness from 0.01 to 400 μm. They were composed primarily of Mn oxides/oxhydroxides, birnessite (Mn(3+) and Mn(4+)) and hollandite (Mn(2+) and Mn(4+)), and a Mn silicate, braunite (Mn(2+) and Mn(4+)), in varying proportions. Iron, chromium, and strontium, in addition to the alloying elements lead and copper, were co-located within manganese deposits. With the exception of iron, all are related to specific health issues and are of concern to the U.S. Environmental Protection Agency (U.S. EPA). The specific properties of Mn deposits, i.e., adsorption of metals ions, oxidation of metal ions and resuspension are discussed with respect to their influence on drinking water quality. Copyright © 2015 Elsevier B.V. All rights reserved.

  16. Cost reduction in deep water production systems

    International Nuclear Information System (INIS)

    Beltrao, R.L.C.

    1995-01-01

    This paper describes a cost reduction program that Petrobras has conceived for its deep water field. Beginning with the Floating Production Unit, a new concept of FPSO was established where a simple system, designed to long term testing, can be upgraded, on the location, to be the definitive production unit. Regarding to the subsea system, the following projects will be considered. (1) Subsea Manifold: There are two 8-well-diverless manifolds designed for 1,000 meters presently under construction and after a value analysis, a new design was achieved for the next generation. Both projects will be discussed and a cost evaluation will also be provided. (2) Subsea Pipelines: Petrobras has just started a large program aiming to reduce cost on this important item. There are several projects such as hybrid (flexible and rigid) pipes for large diameter in deep water, alternatives laying methods, rigid riser on FPS, new material...etc. The authors intend to provide an overview of each project

  17. Life cycle management of service water systems

    International Nuclear Information System (INIS)

    Egan, Geoffrey R.; Besuner, Philip M.; Mahajan, Sat P.

    2004-01-01

    As nuclear plants age, more attention must focus on age and time dependent degradation mechanisms such as corrosion, erosion, fatigue, etc. These degradation mechanisms can best be managed by developing a life cycle management plan which integrates past historical data, current conditions and future performance needs. In this paper we present two examples of life cycle management. In the first example, the 20-year maintenance history of a sea water cooling system (cement-lined, cast iron) is reviewed to develop attributes like maintenance cost, spare part inventory, corrosion, and repair data. Based on this information, the future expected damage rate was forecast. The cost of managing the future damage was compared with the cost to replace (in kind and with upgraded materials. A decision optimization scheme was developed to choose the least cost option from: a) Run as-is and repair; b) replace in kind; or c) replace with upgraded material and better design. In the second example, life cycle management techniques were developed for a ceilcote lined steel pipe cooling water system. Screens (fixed and traveling), filters, pumps, motors, valves, and piping were evaluated. (author)

  18. Size versus polarizability in protein-ligand interactions: binding of noble gases within engineered cavities in phage T4 lysozyme.

    Science.gov (United States)

    Quillin, M L; Breyer, W A; Griswold, I J; Matthews, B W

    2000-09-29

    To investigate the relative importance of size and polarizability in ligand binding within proteins, we have determined the crystal structures of pseudo wild-type and cavity-containing mutant phage T4 lysozymes in the presence of argon, krypton, and xenon. These proteins provide a representative sample of predominantly apolar cavities of varying size and shape. Even though the volumes of these cavities range up to the equivalent of five xenon atoms, the noble gases bind preferentially at highly localized sites that appear to be defined by constrictions in the walls of the cavities, coupled with the relatively large radii of the noble gases. The cavities within pseudo wild-type and L121A lysozymes each bind only a single atom of noble gas, while the cavities within mutants L133A and F153A have two independent binding sites, and the L99A cavity has three interacting sites. The binding of noble gases within two double mutants was studied to characterize the additivity of binding at such sites. In general, when a cavity in a protein is created by a "large-to-small" substitution, the surrounding residues relax somewhat to reduce the volume of the cavity. The binding of xenon and, to a lesser degree, krypton and argon, tend to expand the volume of the cavity and to return it closer to what it would have been had no relaxation occurred. In nearly all cases, the extent of binding of the noble gases follows the trend xenon>krypton>argon. Pressure titrations of the L99A mutant have confirmed that the crystallographic occupancies accurately reflect fractional saturation of the binding sites. The trend in noble gas affinity can be understood in terms of the effects of size and polarizability on the intermolecular potential. The plasticity of the protein matrix permits repulsion due to increased ligand size to be more than compensated for by attraction due to increased ligand polarizability. These results have implications for the mechanism of general anesthesia, the migration

  19. STANDARDIZED COSTS FOR WATER SUPPLY DISTRIBUTION SYSTEMS

    Science.gov (United States)

    Presented within the report are cost data for construction and operation/maintenance of domestic water distribution and transmission pipelines, domestic water pumping stations, and domestic water storage reservoirs. To allow comparison of new construction with rehabilitation of e...

  20. A simple high efficiency solar water purification system

    Energy Technology Data Exchange (ETDEWEB)

    Duff, W.S.; Hodgson, D.A. [Colorado State University, Fort Collins, CO (United States). Dept. of Mechanical Engineering

    2005-07-01

    A new passive solar water pasteurization system based on density difference flow principles has been designed, built and tested. The system contains no valves and regulates flow based on the density difference between two columns of water. The new system eliminates boiling problems encountered in previous designs. Boiling is undesirable because it may contaminate treated water. The system with a total absorber area of 0.45 m2 has achieved a peak flow rate of 19.3 kg/h of treated water. Experiments with the prototype systems presented in this paper show that density driven systems are an attractive option to existing solar water pasteurization approaches. (author)

  1. 21 CFR 876.5665 - Water purification system for hemodialysis.

    Science.gov (United States)

    2010-04-01

    ... 21 Food and Drugs 8 2010-04-01 2010-04-01 false Water purification system for hemodialysis. 876... SERVICES (CONTINUED) MEDICAL DEVICES GASTROENTEROLOGY-UROLOGY DEVICES Therapeutic Devices § 876.5665 Water purification system for hemodialysis. (a) Identification. A water purification system for hemodialysis is a...

  2. Advanced feed water distributing system for WWER 440 steam generators

    Energy Technology Data Exchange (ETDEWEB)

    Matal, O.; Klinga, J. [Energovyzkum Ltd, Brno (Switzerland); Grazl, K. [Vitkovice s.c., Ostrava (Switzerland); Tischler, J.; Mihalik, M. [SEP Atomove Elektrarne Bohunice (Slovakia)

    1995-12-31

    The original designed feed water distributing system was replaced by an advanced one. The characteristics of both feed water distributing systems have been measured and evaluated. The paper deals with the problems of measurement and evaluation of both feed water distributing system characteristics and comparison of statistical data obtained. (orig.). 3 refs.

  3. Maximising water supply system yield subject to multiple reliability ...

    African Journals Online (AJOL)

    Maximising water supply system yield subject to multiple reliability constraints via simulation-optimisation. ... Water supply systems have to satisfy different demands that each require various levels of reliability ... and monthly operating rules that maximise the yield of a water supply system subject to ... HOW TO USE AJOL.

  4. Advanced feed water distributing system for WWER 440 steam generators

    Energy Technology Data Exchange (ETDEWEB)

    Matal, O; Klinga, J [Energovyzkum Ltd, Brno (Switzerland); Grazl, K [Vitkovice s.c., Ostrava (Switzerland); Tischler, J; Mihalik, M [SEP Atomove Elektrarne Bohunice (Slovakia)

    1996-12-31

    The original designed feed water distributing system was replaced by an advanced one. The characteristics of both feed water distributing systems have been measured and evaluated. The paper deals with the problems of measurement and evaluation of both feed water distributing system characteristics and comparison of statistical data obtained. (orig.). 3 refs.

  5. Installation package for a sunspot cascade solar water heating system

    Science.gov (United States)

    1980-01-01

    Solar water heating systems installed at Tempe, Arizona and San Diego, California are described. The systems consist of the following: collector, collector-tank water loop, solar tank, conventional tank, and controls. General guidelines which may be utilized in development of detailed installation plans and specifications are provided along with instruction on operation, maintenance, and installation of solar hot water systems.

  6. Installation package for a solar heating and hot water system

    Science.gov (United States)

    1978-01-01

    Development and installation of two commercial solar heating and hot water systems are reported. The systems consist of the following subsystems: collector, storage, transport, hot water, auxiliary energy and controls. General guidelines are provided which may be utilized in development of detailed installation plans and specifications. In addition, operation, maintenance and repair of a solar heating and hot water system instructions are included.

  7. Advanced feed water distributing system for WWER 440 steam generators

    International Nuclear Information System (INIS)

    Matal, O.; Klinga, J.; Grazl, K.; Tischler, J.; Mihalik, M.

    1995-01-01

    The original designed feed water distributing system was replaced by an advanced one. The characteristics of both feed water distributing systems have been measured and evaluated. The paper deals with the problems of measurement and evaluation of both feed water distributing system characteristics and comparison of statistical data obtained. (orig.)

  8. Complexation reactions in pyridine and 2,6-dimethylpyridine-water system: The quantum-chemical description and the path to liquid phase separation

    Science.gov (United States)

    Chernia, Zelig; Tsori, Yoav

    2018-03-01

    Phase separation in substituted pyridines in water is usually described as an interplay between temperature-driven breakage of hydrogen bonds and the associating interaction of the van der Waals force. In previous quantum-chemical studies, the strength of hydrogen bonding between one water and one pyridine molecules (the 1:1 complex) was assigned a pivotal role. It was accepted that the disassembly of the 1:1 complex at a critical temperature leads to phase separation and formation of the miscibility gap. Yet, for over two decades, notable empirical data and theoretical arguments were presented against that view, thus revealing the need in a revised quantum-mechanical description. In the present study, pyridine-water and 2,6-dimethylpyridine-water systems at different complexation stages are calculated using high level Kohn-Sham theory. The hydrophobic-hydrophilic properties are accounted for by the polarizable continuum solvation model. Inclusion of solvation in free energy of formation calculations reveals that 1:1 complexes are abundant in the organically rich solvents but higher level oligomers (i.e., 2:1 dimers with two pyridines and one water molecule) are the only feasible stable products in the more polar media. At the critical temperature, the dissolution of the external hydrogen bonds between the 2:1 dimer and the surrounding water molecules induces the demixing process. The 1:1 complex acts as a precursor in the formation of the dimers but is not directly involved in the demixing mechanism. The existence of the miscibility gap in one pyridine-water system and the lack of it in another is explained by the ability of the former to maintain stable dimerization. Free energy of formation of several reaction paths producing the 2:1 dimers is calculated and critically analyzed.

  9. Neutral sodium/bicarbonate/sulfate hot waters in geothermal systems

    Energy Technology Data Exchange (ETDEWEB)

    Mahon, W.A.J. (Dept. of Industrial and Scientific Research, Wairakei, New Zealand); Klyen, L.E.; Rhode, M.

    1980-03-01

    The least understood thermal water is a near neutral water which contains varying amounts of bicarbonate and sulfate as the major anions, low concentrations of chloride (< 30 ppM) and sodium as the major cation. In the past this water has been referred to as a sodium bicarbonate water but present studies suggest that the quantities of bicarbonate and sulfate in this water type are frequently of the same order. Of particular interest is the distribution and position of the sodium/bicarbonate/sulfate water in the same and different systems. Many hot springs in Indonesia, for example, discharge water of this composition. Present studies indicate that this water type can originate from high temperature reservoirs which form the secondary steam heated part of a normal high temperature geothermal system. The hydrological conditions producing these waters in geothermal systems are investigated and the relationship between the water type and vapor dominated systems is discussed. It is suggested that the major water type occurring in the so called vapor dominated parts of geothermal systems is this water. The water does not simply represent steam condensate, rather it consists essentially of meteoric water which has been steam heated. The water composition results from the interaction of carbon dioxide and hydrogen sulfide with meteoric water and the rocks confining this water in the aquifer.

  10. Investigation of Compton effect on π-meson and charged pion polarizability

    International Nuclear Information System (INIS)

    Antipov, Yu.M.; Batarin, V.A.; Bezzubov, V.A.

    1986-01-01

    The results of an experiment aimed at the study of the 40 GeV/c pion radiative scattering on nuclei at small momentum transfers are presented. Compton effect on the pion was investigated and the charged pion polarizability was measured. The pion Compton-effect cross section dependence on the incident photon energy ω' 1 (rest pion frame) was measured in the 100 - 600 MeV range. The polarizability of charged pion from the analysis of Compton-effect events has been found to be β π =-α π =(-6.9 ± 1.4 stat. ± 1.2 syst. )x10 -43 cm 3 and the sun of pion electrical α π and magnetic β π polarizability has been estimated to be in agreement with theoretical predictions: α π +β π ≅ 0

  11. Some measurements of H/D polarizability isotope effects using differential refractometry

    Energy Technology Data Exchange (ETDEWEB)

    Foster Smith, M; Van Hook, W A [Tennessee Univ., Knoxville (USA). Dept. of Chemistry

    1989-05-01

    Refractive index differences between the H and D isomers of some common molecules in the liquid phase were measured between 404.7 and 690.0 nm. The data are combined with information on molar volume isotope effects to yield values for H/D isotope effects on the static polarizability, the vibrational contribution to the static and frequency dependent parts of the polarizability, and the H/D isotope effect on the second moment of the electronic charge distribution. The present results suffice to demonstrate the practicability of this technique to measure the components of the polarizability listed above. However for accurate resolution of the vibrational and second moment contributions, refractive index data of still greater precision will be required. (orig.).

  12. Some measurements of H/D polarizability isotope effects using differential refractometry

    International Nuclear Information System (INIS)

    Foster Smith, M.; Van Hook, W.A.

    1989-01-01

    Refractive index differences between the H and D isomers of some common molecules in the liquid phase were measured between 404.7 and 690.0 nm. The data are combined with information on molar volume isotope effects to yield values for H/D isotope effects on the static polarizability, the vibrational contribution to the static and frequency dependent parts of the polarizability, and the H/D isotope effect on the second moment of the electronic charge distribution. The present results suffice to demonstrate the practicability of this technique to measure the components of the polarizability listed above. However for accurate resolution of the vibrational and second moment contributions, refractive index data of still greater precision will be required. (orig.)

  13. Maximum hardness and minimum polarizability principles through lattice energies of ionic compounds

    Energy Technology Data Exchange (ETDEWEB)

    Kaya, Savaş, E-mail: savaskaya@cumhuriyet.edu.tr [Department of Chemistry, Faculty of Science, Cumhuriyet University, Sivas 58140 (Turkey); Kaya, Cemal, E-mail: kaya@cumhuriyet.edu.tr [Department of Chemistry, Faculty of Science, Cumhuriyet University, Sivas 58140 (Turkey); Islam, Nazmul, E-mail: nazmul.islam786@gmail.com [Theoretical and Computational Chemistry Research Laboratory, Department of Basic Science and Humanities/Chemistry Techno Global-Balurghat, Balurghat, D. Dinajpur 733103 (India)

    2016-03-15

    The maximum hardness (MHP) and minimum polarizability (MPP) principles have been analyzed using the relationship among the lattice energies of ionic compounds with their electronegativities, chemical hardnesses and electrophilicities. Lattice energy, electronegativity, chemical hardness and electrophilicity values of ionic compounds considered in the present study have been calculated using new equations derived by some of the authors in recent years. For 4 simple reactions, the changes of the hardness (Δη), polarizability (Δα) and electrophilicity index (Δω) were calculated. It is shown that the maximum hardness principle is obeyed by all chemical reactions but minimum polarizability principles and minimum electrophilicity principle are not valid for all reactions. We also proposed simple methods to compute the percentage of ionic characters and inter nuclear distances of ionic compounds. Comparative studies with experimental sets of data reveal that the proposed methods of computation of the percentage of ionic characters and inter nuclear distances of ionic compounds are valid.

  14. Maximum hardness and minimum polarizability principles through lattice energies of ionic compounds

    International Nuclear Information System (INIS)

    Kaya, Savaş; Kaya, Cemal; Islam, Nazmul

    2016-01-01

    The maximum hardness (MHP) and minimum polarizability (MPP) principles have been analyzed using the relationship among the lattice energies of ionic compounds with their electronegativities, chemical hardnesses and electrophilicities. Lattice energy, electronegativity, chemical hardness and electrophilicity values of ionic compounds considered in the present study have been calculated using new equations derived by some of the authors in recent years. For 4 simple reactions, the changes of the hardness (Δη), polarizability (Δα) and electrophilicity index (Δω) were calculated. It is shown that the maximum hardness principle is obeyed by all chemical reactions but minimum polarizability principles and minimum electrophilicity principle are not valid for all reactions. We also proposed simple methods to compute the percentage of ionic characters and inter nuclear distances of ionic compounds. Comparative studies with experimental sets of data reveal that the proposed methods of computation of the percentage of ionic characters and inter nuclear distances of ionic compounds are valid.

  15. Polarizabilities of Ba and Ba2: Comparison of molecular beam experiments with relativistic quantum chemistry

    International Nuclear Information System (INIS)

    Schaefer, Sascha; Mehring, Max; Schaefer, Rolf; Schwerdtfeger, Peter

    2007-01-01

    The dielectric response to an inhomogeneous electric field has been investigated for Ba and Ba 2 within a molecular beam experiment. The ratio of the polarizabilities per atom of Ba 2 and Ba is determined to be 1.30±0.13. The experimental result is compared to a high level ab initio quantum chemical coupled cluster calculation with an energy-consistent scalar relativistic small-core pseudopotential for Ba. For the barium atom a polarizability of 40.82 A 3 is obtained and the isotropic value of the polarizability calculated for Ba 2 is 97.88 A 3 , which is in good agreement with the experimental results, demonstrating that a quantitative understanding of the interaction between two closed-shell heavy element metal atoms has been achieved

  16. Comparison of self-consistent calculations of the static polarizability of atoms and molecules

    International Nuclear Information System (INIS)

    Moullet, I.; Martins, J.L.

    1990-01-01

    The static dipole polarizabilities and other ground-state properties of H, H 2 , He, Na, and Na 2 are calculated using five different self-consistent schemes: Hartree--Fock, local spin density approximation, Hartree--Fock plus local density correlation, self-interaction-corrected local spin density approximation, and Hartree--Fock plus self-interaction-corrected local density correlation. The inclusion of the self-interaction corrected local spin density approximation in the Hartree--Fock method improves dramatically the calculated dissociation energies of molecules but has a small effect on the calculated polarizabilities. Correcting the local spin density calculations for self-interaction effects improves the calculated polarizability in the cases where the local spin density results are mediocre, and has only a small effect in the cases where the local spin density values are in reasonable agreement with experiment

  17. Effect of substituents on polarizability and hyperpolarizability values of benzimidazole metal complexes

    Energy Technology Data Exchange (ETDEWEB)

    Praveen, P. A.; Babu, R. Ramesh, E-mail: rampap2k@yahoo.co.in [Crystal Growth and Thin films Laboratory, Department of Physics, Bharathidasan University, Tiruchirappalli - 620 024, Tamilnadu (India)

    2016-05-23

    In this report, the polarizability and first and second order hyperpolarizability values of bis benzimidazole Zn(II)-2R and bis benzimidazole Cd(II)-2R complexes, with different electron donating moieties R (R= Cl, Br, I, Acetate) were calculated using time dependent Hartree-Fock (TDHF) formalism embedded in MOPAC2012 package. Further the role of substituents on polarizability and hyperpolarizability values is investigated for the first time by analyzing the frontier molecular orbitals of the complexes with respect to the electronegativity of the substituents. It is found that the increase in electronegativity of the substituents correspondingly increases the energy gap of the molecules, which in turn reduces the polarizability values of both Zn and Cd benzimidazole complexes. Similarly, increase in electronegativity reduces the electric quadrupole moments of both the metal complexes, which in turn reduces the hyperpolarizability values.

  18. K West integrated water treatment system subproject safety analysis document

    International Nuclear Information System (INIS)

    SEMMENS, L.S.

    1999-01-01

    This Accident Analysis evaluates unmitigated accident scenarios, and identifies Safety Significant and Safety Class structures, systems, and components for the K West Integrated Water Treatment System

  19. K West integrated water treatment system subproject safety analysis document

    Energy Technology Data Exchange (ETDEWEB)

    SEMMENS, L.S.

    1999-02-24

    This Accident Analysis evaluates unmitigated accident scenarios, and identifies Safety Significant and Safety Class structures, systems, and components for the K West Integrated Water Treatment System.

  20. Study on measuring social cost of water pollution: concentrated on Han River water system

    Energy Technology Data Exchange (ETDEWEB)

    Kim, Kwang Im; Min, Dong Gee; Chung, Hoe Seong; Lim, Hyun Jeong; Kim, Mee Sook [Korea Environment Institute, Seoul (Korea)

    1999-12-01

    Following the economic development and the progress of urbanization, the damage on water pollution has been more serious but a social cost caused by water pollution cannot be measured. Although the need of water quality preservation is emphasized, a base material for public investment on enhancing water quality preservation is not equipped yet due to the absence of economic values of water resource. Therefore it measured a cost generated by leaving pollution not treated water quality in this study. To measure the usable value of water resource or the cost of water pollution all over the country should include a national water system, but this study is limited on the mainstream of Han River water system from North Han River through Paldang to Chamsil sluice gates. Further study on Nakdong River and Keum River water systems should be done. 74 refs., 4 figs., 51 tabs.

  1. Detection system for continuous 222Rn monitoring in waters

    International Nuclear Information System (INIS)

    Holy, K.; Patschova, E.; Bosa, I.; Polaskova, A.; Hola, O.

    2001-01-01

    This contribution presents one of the high-sensitive systems of continuous radon monitoring in waters. The device can be used for the continual control of 222 Rn activity concentration in water sources, for a study of the daily and seasonal variations of radon activity concentration in water systems, for the determination of the infiltration time of surface water into the ground water and for the next untraditional applications. (authors)

  2. Dipole polarizability and neutron skin in {sup 68}Ni

    Energy Technology Data Exchange (ETDEWEB)

    Rossi, Dominic [GSI Darmstadt (Germany); Univ. Mainz (Germany); NSCL, MSU (United States); Aumann, Thomas [TU Darmstadt (Germany); Boretzky, Konstanze [GSI Darmstadt (Germany); Collaboration: R3B-Collaboration

    2014-07-01

    The symmetry energy term E{sub sym} of the nuclear equation-of-state describes fundamental phenomena both in nuclear physics and in astrophysics. The electric dipole (E1) response of nuclei as a function of the isospin asymmetry is driven by E{sub sym} and in particular by its density dependence. Studies of the Pygmy Dipole Resonance (PDR) in exotic nuclei have been used to constrain E{sub sym} or the neutron skin thickness ΔR{sub n,p}. The electric dipole polarizability α{sub D}, being very sensitive to the low-lying E1 strength, is correlated to ΔR{sub n,p} in a robust and only moderately less model-dependent manner [PRC 81, 051303 (2010)]. Recently, for the stable nucleus, 208Pb the neutron skin thickness was extracted from the measured αD. Here, a first experimental determination of α{sub D} in an unstable nucleus and the derivation of its ΔR{sub n,p} will be reported. Coulomb excitation in inverse kinematics at the R3B-LAND setup at GSI allows for the investigation of the dipole strength distribution in the neutron-rich {sup 68}Ni covering the pygmy (PDR) and giant dipole resonance (GDR). The E1 strength distribution in the neutron-rich {sup 68}Ni covering the pygmy (PDR) and giant dipole resonance (GDR) s investigated using the R3B-LAND setup at GSI. From the E1 strength distribution in {sup 68}Ni measured using the R3B-LAND setup at GSI, the resonance parameters for the observed PDR at 9.55(17) MeV and the giant dipole resonance at 17.1(2) MeV are determined. In combination with results from Wieland et al. [PRL 102, 092502 (2009)] an unexpectedly large direct photon-decay branching ratio of 7(2) is observed for the PDR. The measured α{sub D} of 3.40(23) fm{sup 3} is compared to relativistic RPA calculations yielding ΔR{sub n,p} of 0.17(2) fm for {sup 68}Ni.

  3. A comparison of density functional theory and coupled cluster methods for the calculation of electric dipole polarizability gradients of methane

    DEFF Research Database (Denmark)

    Paidarová, Ivana; Sauer, Stephan P. A.

    2012-01-01

    We have compared the performance of density functional theory (DFT) using five different exchange-correlation functionals with four coupled cluster theory based wave function methods in the calculation of geometrical derivatives of the polarizability tensor of methane. The polarizability gradient...

  4. POOL WATER TREATMENT AND COOLING SYSTEM DESCRIPTION DOCUMENT

    International Nuclear Information System (INIS)

    King, V.

    2000-01-01

    The Pool Water Treatment and Cooling System is located in the Waste Handling Building (WHB), and is comprised of various process subsystems designed to support waste handling operations. This system maintains the pool water temperature within an acceptable range, maintains water quality standards that support remote underwater operations and prevent corrosion, detects leakage from the pool liner, provides the capability to remove debris from the pool, controls the pool water level, and helps limit radiological exposure to personnel. The pool structure and liner, pool lighting, and the fuel staging racks in the pool are not within the scope of the Pool Water Treatment and Cooling System. Pool water temperature control is accomplished by circulating the pool water through heat exchangers. Adequate circulation and mixing of the pool water is provided to prevent localized thermal hotspots in the pool. Treatment of the pool water is accomplished by a water treatment system that circulates the pool water through filters, and ion exchange units. These water treatment units remove radioactive and non-radioactive particulate and dissolved solids from the water, thereby providing the water clarity needed to conduct waste handling operations. The system also controls pool water chemistry to prevent advanced corrosion of the pool liner, pool components, and fuel assemblies. Removal of radioactivity from the pool water contributes to the project ALARA (as low as is reasonably achievable) goals. A leak detection system is provided to detect and alarm leaks through the pool liner. The pool level control system monitors the water level to ensure that the minimum water level required for adequate radiological shielding is maintained. Through interface with a demineralized water system, adequate makeup is provided to compensate for loss of water inventory through evaporation and waste handling operations. Interface with the Site Radiological Monitoring System provides continuous

  5. Raman polarizabilities of the ν2, ν5 bands of CD3Cl

    International Nuclear Information System (INIS)

    Escribano, R.; Hernandez, M.G.; Mejias, M.; Brodersen, S.

    1985-01-01

    The Raman spectrum of the Coriolis interacting ν 2 , ν 5 bands of CD 3 Cl was recorded with a resolution of ca 0.6 cm -1 . Using the vibrational-rotational parameters of Yamada and Hirota, a computer simulation of the Raman contour was performed, yielding relative values of Raman polarizability derivatives for these bands. By comparison with the absolute intensity measurement of Orza et al., absolute values of the Raman polarizabilities were obtained. The sign of the Raman intensity perturbation was found to be negative. (author)

  6. Polarizable atomistic calculation of site energy disorder in amorphous Alq3.

    Science.gov (United States)

    Nagata, Yuki

    2010-02-01

    A polarizable molecular dynamics simulation and calculation scheme for site energy disorder is presented in amorphous tris(8-hydroxyquinolinato)aluminum (Alq(3)) by means of the charge response kernel (CRK) method. The CRK fit to the electrostatic potential and the tight-binding approximation are introduced, which enables modeling of the polarizable electrostatic interaction for a large molecule systematically from an ab initio calculation. The site energy disorder for electron and hole transfers is calculated in amorphous Alq(3) and the effect of the polarization on the site energy disorder is discussed.

  7. Integrating Product Water Quality Effects In Holistic Assessments Of Water Systems

    OpenAIRE

    Rygaard, Martin

    2011-01-01

    While integrated assessments of sustainability of water systems are largely focused on quantity issues, chemical use, and energy consumption, effects of the supplied water quality are often overlooked. Drinking water quality affects corrosion rates, human health, applicability of water and aesthetics. Even small changes in the chemical composition of water may accumulate large impacts on city scale. Here, a method for integrated assessment of water quality is presented. Based on dose-response...

  8. A study of Cirus heavy water system isotopic purity

    International Nuclear Information System (INIS)

    Thomas, Shibu; Sahu, A.K.; Unni, V.K.P.; Pant, R.C.

    2000-01-01

    Cirus uses heavy water as moderator and helium as cover gas. Approximately one tonne of heavy water was added to the system every year for routine make up. Isotopic purity (IP) of this water used for addition was always higher than that of the system. Though this should increase IP of heavy water in the system, it has remained almost at the same level, over the years. A study was carried out to estimate the extent of improvement in IP of heavy water in the system that should have occurred because of this and other factors in last 30 years. Reasons for non-occurrence of such an improvement were explored. Ion exchange resins used for purification of heavy water and air ingress into helium cover gas system appear to be the principal sources of entry of light water into heavy water system. (author)

  9. Enhanced monitor system for water protection

    Science.gov (United States)

    Hill, David E [Knoxville, TN; Rodriquez, Jr., Miguel [Oak Ridge, TN; Greenbaum, Elias [Knoxville, TN

    2009-09-22

    An automatic, self-contained device for detecting toxic agents in a water supply includes an analyzer for detecting at least one toxic agent in a water sample, introducing a means for introducing a water sample into the analyzer and discharging the water sample from the analyzer, holding means for holding a water sample for a pre-selected period of time before the water sample is introduced into the analyzer, and an electronics package that analyzes raw data from the analyzer and emits a signal indicating the presence of at least one toxic agent in the water sample.

  10. Water hammers in direct contact heater systems

    International Nuclear Information System (INIS)

    Uffer, R.

    1983-01-01

    This paper discusses the causes and mitigation or prevention of water hammers occurring in direct contact heaters and their attached lines. These water hammers are generally caused by rapid pressure reductions in the heaters or by water lines not flowing full. Proper design and operating measures can prevent or mitigate water hammer occurrence. Water hammers often do not originate at the areas where damage is noted

  11. INTEGRATED WATER TREATMENT SYSTEM PERFORMANCE EVALUATION

    International Nuclear Information System (INIS)

    Sexton, R.A.; Meeuwsen, W.E.

    2009-01-01

    This document describes the results of an evaluation of the current Integrated Water Treatment System (IWTS) operation against design performance and a determination of short term and long term actions recommended to sustain IWTS performance. The KW IWTS was designed to treat basin water and maintain basin clarity during fuel retrieval, washing, and packaging activities in the KW Basin. The original design was based on a mission that was limited to handling of KW Basin fuel. The use of the IWTS was extended by the decision to transfer KE fuel to KW to be cleaned and packaged using KW systems. The use was further extended for the packaging of two more Multi-Canister Overpacks (MCOs) containing legacy fuel and scrap. Planning is now in place to clean and package Knock Out Pot (KOP) Material in MCOs using these same systems. Some washing of KOP material in the Primary Cleaning Machine (PCM) is currently being done to remove material that is too small or too large to be included in the KOP Material stream. These plans will require that the IWTS remain operational through a campaign of as many as 30 additional MCOs, and has an estimated completion date in 2012. Recent operation of the IWTS during washing of canisters of KOP Material has been impacted by low pressure readings at the inlet of the P4 Booster Pump. The system provides a low pressure alarm at 10 psig, and low-low pressure interlock at 5 psig. The response to these low readings has been to lower total system flow to between 301 and 315 gpm. In addition, the IWTS operator has been required to operate the system in manual mode and make frequent adjustments to the P4 booster pump speed during PCM washes. The preferred mode of operation is to establish a setpoint of 317 gpm for the P4 pump speed and run IWTS in semi-automatic mode. Based on hydraulic modeling compared to field data presented in this report, the low P4 inlet pressure is attributed to restrictions in the 2-inch KOP inlet hose and in the KOP itself

  12. Monitoring Performance of a combined water recycling system

    OpenAIRE

    Castleton, H.F.; Hathway, E.A.; Murphy, E.; Beck, S.B.M.

    2014-01-01

    Global water demand is expected to outstrip supply dramatically by 2030, making water recycling an important tool for future water security. A large combined grey water and rainwater recycling system has been monitored in response to an identified knowledge gap of the in-use performance of such systems. The water saving efficiency of the system was calculated at −8ṡ5% in 2011 and –10% in 2012 compared to the predicted 36%. This was due to a lower quantity of grey water and rainwater being col...

  13. Integrated water management system - Description and test results. [for Space Station waste water processing

    Science.gov (United States)

    Elden, N. C.; Winkler, H. E.; Price, D. F.; Reysa, R. P.

    1983-01-01

    Water recovery subsystems are being tested at the NASA Lyndon B. Johnson Space Center for Space Station use to process waste water generated from urine and wash water collection facilities. These subsystems are being integrated into a water management system that will incorporate wash water and urine processing through the use of hyperfiltration and vapor compression distillation subsystems. Other hardware in the water management system includes a whole body shower, a clothes washing facility, a urine collection and pretreatment unit, a recovered water post-treatment system, and a water quality monitor. This paper describes the integrated test configuration, pertinent performance data, and feasibility and design compatibility conclusions of the integrated water management system.

  14. Identification and characterization of steady and occluded water in drinking water distribution systems.

    Science.gov (United States)

    Tong, Huiyan; Zhao, Peng; Zhang, Hongwei; Tian, Yimei; Chen, Xi; Zhao, Weigao; Li, Mei

    2015-01-01

    Deterioration and leakage of drinking water in distribution systems have been a major issue in the water industry for years, which are associated with corrosion. This paper discovers that occluded water in the scales of the pipes has an acidic environment and high concentration of iron, manganese, chloride, sulfate and nitrate, which aggravates many pipeline leakage accidents. Six types of water samples have been analyzed under the flowing and stagnant periods. Both the water in the exterior of the tubercles and stagnant water carry suspended iron particles, which explains the occurrence of "red water" when the system hydraulic conditions change. Nitrate is more concentrated in occluded water under flowing condition in comparison with that in flowing water. However, the concentration of nitrate in occluded water under stagnant condition is found to be less than that in stagnant water. A high concentration of manganese is found to exist in steady water, occluded water and stagnant water. These findings impact secondary pollution and the corrosion of pipes and containers used in drinking water distribution systems. The unique method that taking occluded water from tiny holes which were drilled from the pipes' exteriors carefully according to the positions of corrosion scales has an important contribution to research on corrosion in distribution systems. And this paper furthers our understanding and contributes to the growing body of knowledge regarding occluded environments in corrosion scales. Copyright © 2014 Elsevier Ltd. All rights reserved.

  15. Alkali metal and ammonium chlorides in water and heavy water (binary systems)

    CERN Document Server

    Cohen-Adad, R

    1991-01-01

    This volume surveys the data available in the literature for solid-fluid solubility equilibria plus selected solid-liquid-vapour equilibria, for binary systems containing alkali and ammonium chlorides in water or heavy water. Solubilities covered are lithium chloride, sodium chloride, potassium chloride, rubidium chloride, caesium chloride and ammonium chloride in water and heavy water.

  16. Water chemistry diagnosis system for nuclear power plants

    International Nuclear Information System (INIS)

    Igarashi, Hiroo; Koya, Hiroshi; Osumi, Katsumi.

    1990-01-01

    The water quality control for the BWRs in Japan has advanced rapidly recently, and as to the dose reduction due to the decrease of radioactivity, Japan takes the position leading the world. In the background of the advanced water quality control like this and the increase of nuclear power plants in operation, the automation of arranging a large quantity of water quality control information and the heightening of its reliability have been demanded. Hitachi group developed the water quality synthetic control system which comprises the water quality data management system to process a large quantity of water quality data with a computer and the water quality diagnosis system to evaluate the state of operation of the plants by the minute change of water quality and to carry out the operational guide in the aspect of water quality control. To this water quality diagnosis system, high speed fuzzy inference is applied in order to do rapid diagnosis with fuzzy data. The trend of development of water quality control system, the construction of the water quality synthetic control system, the configuration of the water quality diagnosis system and the development of algorithm and the improvement of the reliability of maintenance are reported. (K.I.)

  17. The effect of water purification systems on fluoride content of drinking water

    Directory of Open Access Journals (Sweden)

    Prabhakar A

    2008-03-01

    Full Text Available Objective: The purpose of the present study was to determine the effect of different water purification systems on the fluoride content of drinking water and to compare the efficacy of these water purification systems in reducing the fluoride content. Materials and Methods: Five different water purification systems were tested in this study. They were reverse osmosis, distillation, activated carbon, Reviva ® , and candle filter. The water samples in the study were of two types, viz, borewell water and tap water, these being commonly used by the people of Davangere City, Karnataka. The samples were collected before and after purification, and fluoride analysis was done using fluoride ion-specific electrode. Results: The results showed that the systems based on reverse osmosis, viz, reverse osmosis system and Reviva ® showed maximum reduction in fluoride levels, the former proving to be more effective than the latter; followed by distillation and the activated carbon system, with the least reduction being brought about by candle filter. The amount of fluoride removed by the purification system varied between the system and from one source of water to the other. Interpretation and Conclusion: Considering the beneficial effects of fluoride on caries prevention; when drinking water is subjected to water purification systems that reduce fluoride significantly below the optimal level, fluoride supplementation may be necessary. The efficacy of systems based on reverse osmosis in reducing the fluoride content of water indicates their potential for use as defluoridation devices.

  18. Information Theory for Risk-based Water System Operation

    NARCIS (Netherlands)

    Weijs, S.V.

    2011-01-01

    Operational management of water resources needs predictions of future behavior of water systems, to anticipate shortage or excess of water in a timely manner. Because the natural systems that are part of the hydrological cycle are complex, the predictions inevitably are subject to considerable

  19. Optimal water meter selection system | Johnson | Water SA

    African Journals Online (AJOL)

    Economic/financial analysis based on an income statement together with capital budgeting techniques assist with the determination of the financial suitability of investing in a new replacement water meter. This financial analysis includes various potential income and expenditure components that will result from the ...

  20. Design of Pumps for Water Hydraulic Systems

    DEFF Research Database (Denmark)

    Klit, Peder; Olsen, Stefan; Bech, Thomas Nørgaard

    1999-01-01

    This paper considers the development of two pumps for water hydraulic applications. The pumps are based on two different working principles: The Vane-type pump and the Gear-type pump. Emphasis is put on the considerations that should be made to account for water as the hydraulic fluid.......KEYWORDS: water, pump, design, vane, gear....

  1. The water energy nexus, an ISO50001 water case study and the need for a water value system

    Directory of Open Access Journals (Sweden)

    Brendan P. Walsh

    2015-06-01

    Full Text Available The world’s current utilisation of water, allied to the forecasted increase in our dependence on it, has led to the realisation that water as a resource needs to be managed. The scarcity and cost of water worldwide, along with water management practices within Europe, are highlighted in this paper. The heavy dependence of energy generation on water and the similar dependence of water treatment and distribution on energy, collectively termed the water–energy nexus, is detailed. A summary of the recently launched ISO14046 Water Footprint Standard along with other benchmarking measures is outlined and a case history of managing water using the Energy Management Standard ISO50001 is discussed in detail. From this, the requirement for a methodology for improvement of water management has been identified, involving a value system for water streams, which, once optimised will improve water management including efficiency and total utilisation.

  2. Water removal from a dry barrier cover system

    International Nuclear Information System (INIS)

    Stormont, J.C.; Ankeny, M.D.; Tansey, M.K.

    1994-01-01

    The results of the numerical simulations reveal that horizontal air flow through the coarse with reasonable pressure gradients can remove large quantities of water from the cover system. Initially, the water removal from the cover system is dominated by the evaporation and advection of water vapor out of the coarse layer. Once the coarse layer is dry, removal of water by evaporation near the fine/coarse layer interface reduces the local water content and water potential, and water moves toward the fine-coarse layer interface and becomes available for evaporation. This result is important in that it suggests the fine layer water content may be moderated by air flow in the coarse layer. Incorporating diffusion of water vapor from the fine layer into the coarse layer substantially increases the water movement out of the fine layer

  3. Drying of heavy water system and works of charging heavy water in Fugen

    International Nuclear Information System (INIS)

    Matsushita, Tadashi; Iijima, Setsuo

    1980-01-01

    The advanced thermal reactor ''Fugen'' is the first heavy water-moderated, boiling light water-cooled nuclear reactor for power generation in Japan. It is a large heavy water reactor having about 130 m 3 of heavy water inventory and about 300 m 3 of helium space as the cover gas of the heavy water system. The heavy water required was purchased from FRG, which had been used for the power output test in the KKN, and the quality was 99.82 mol % mean heavy water concentration. The concentration of heavy water for Fugen used for the nuclear design is 99.70 mol%, and it was investigated how heavy water can be charged without lowering the concentration. The matters of investigation include the method of bringing the heavy water and helium system to perfect dryness after washing and light water test, the method of confirming the sufficient dryness to prevent the deterioration, and the method of charging heavy water safely from its containers. On the basis of the results of investigation, the actual works were started. The works of drying the heavy water and helium system by vacuum drying, the works of sampling heavy water and the result of the degree of deterioration, and the works of charging heavy water and the measures to the heavy water remaing in the containers are described. All the works were completed safely and smoothly. (J.P.N.)

  4. Thermo-economic performance of inclined solar water distillation systems

    Directory of Open Access Journals (Sweden)

    Agboola Phillips O.

    2015-01-01

    Full Text Available This study investigates the thermo-economic performance of different configurations of inclined solar water desalination for parameters such as daily production, efficiency, system cost and distilled water production cost. The four different configurations considered for this study are as follows; 1. Inclined solar water distillation with bare absorber plate (IISWD with daily production of 5.46 kg/m2 day and daily efficiency of 48.3%. 2. Inclined solar water distillation with wick on absorber plate (IISWDW with daily production of 6.41kg/m2 day and daily efficiency 50.3%. 3. Inclined solar water distillation with wire mesh on absorber plate (IISWDWM with daily production n of 3.03 kg/m2 day and daily efficiency 32.6%. 4. Inclined solar water distillation with bare absorber plate (ISWD. (Control System with daily production of 3.25 kg/m2 day and daily efficiency of 40.1%. The systems potable water cost price ranges from 0.03 $/L for IISWDW to 0.06$/L for IISWDWM System. All the systems are economically and technically feasible as a solar distillation system for potable water in Northern Cyprus. The price of potable water from water vendors/hawkers ranges from 0.11-0.16 $/L. It is more economically viable to have the rooftop inclined solar water desalination system than procuring potable water from vendors.`

  5. Water Information Management & Analysis System (WIMAS) v 4.0

    Data.gov (United States)

    Kansas Data Access and Support Center — The Water Information Management and Analysis System (WIMAS) is an ArcView based GIS application that allows users to query Kansas water right data maintained by the...

  6. Underground Water Distribution System, Fort Belvoir, Virginia. Leak Detection Survey

    National Research Council Canada - National Science Library

    1995-01-01

    .... The survey was conducted by myself, Donald Muir, Operations Coordinator, and required 12.25 working days. This was not a survey of the entire water distribution system but instead a survey of water mains 8 inch and larger...

  7. [Water-saving mechanisms of intercropping system in improving cropland water use efficiency].

    Science.gov (United States)

    Zhang, Feng-Yun; Wu, Pu-Te; Zhao, Xi-Ning; Cheng, Xue-Feng

    2012-05-01

    Based on the multi-disciplinary researches, and in terms of the transformation efficiency of surface water to soil water, availability of cropland soil water, crop canopy structure, total irrigation volume needed on a given area, and crop yield, this paper discussed the water-saving mechanisms of intercropping system in improving cropland water use efficiency. Intercropping system could promote the full use of cropland water by plant roots, increase the water storage in root zone, reduce the inter-row evaporation and control excessive transpiration, and create a special microclimate advantageous to the plant growth and development. In addition, intercropping system could optimize source-sink relationship, provide a sound foundation for intensively utilizing resources temporally and spatially, and increase the crop yield per unit area greatly without increase of water consumption, so as to promote the crop water use efficiency effectively.

  8. Impact of graphene on the polarizability of a neighbour nanoparticle: A dyadic green's function study

    DEFF Research Database (Denmark)

    Amorim, B.; Dias Gonçalves, Paulo André; Vasilevskiy, M. I.

    2017-01-01

    We discuss the renormalization of the polarizability of a nanoparticle in the presence of either: (1) a continuous graphene sheet; or (2) a plasmonic graphene grating, taking into account retardation effects. Our analysis demonstrates that the excitation of surface plasmon polaritons in graphene...

  9. Finite-volume and partial quenching effects in the magnetic polarizability of the neutron

    Science.gov (United States)

    Hall, J. M. M.; Leinweber, D. B.; Young, R. D.

    2014-03-01

    There has been much progress in the experimental measurement of the electric and magnetic polarizabilities of the nucleon. Similarly, lattice QCD simulations have recently produced dynamical QCD results for the magnetic polarizability of the neutron approaching the chiral regime. In order to compare the lattice simulations with experiment, calculation of partial quenching and finite-volume effects is required prior to an extrapolation in quark mass to the physical point. These dependencies are described using chiral effective field theory. Corrections to the partial quenching effects associated with the sea-quark-loop electric charges are estimated by modeling corrections to the pion cloud. These are compared to the uncorrected lattice results. In addition, the behavior of the finite-volume corrections as a function of pion mass is explored. Box sizes of approximately 7 fm are required to achieve a result within 5% of the infinite-volume result at the physical pion mass. A variety of extrapolations are shown at different box sizes, providing a benchmark to guide future lattice QCD calculations of the magnetic polarizabilities. A relatively precise value for the physical magnetic polarizability of the neutron is presented, βn=1.93(11)stat(11)sys×10-4 fm3, which is in agreement with current experimental results.

  10. Finite volume effects on the electric polarizability of neutral hadrons in lattice QCD

    Science.gov (United States)

    Lujan, M.; Alexandru, A.; Freeman, W.; Lee, F. X.

    2016-10-01

    We study the finite volume effects on the electric polarizability for the neutron, neutral pion, and neutral kaon using eight dynamically generated two-flavor nHYP-clover ensembles at two different pion masses: 306(1) and 227(2) MeV. An infinite volume extrapolation is performed for each hadron at both pion masses. For the neutral kaon, finite volume effects are relatively mild. The dependence on the quark mass is also mild, and a reliable chiral extrapolation can be performed along with the infinite volume extrapolation. Our result is αK0 phys=0.356 (74 )(46 )×10-4 fm3 . In contrast, for neutron, the electric polarizability depends strongly on the volume. After removing the finite volume corrections, our neutron polarizability results are in good agreement with chiral perturbation theory. For the connected part of the neutral pion polarizability, the negative trend persists, and it is not due to finite volume effects but likely sea quark charging effects.

  11. Electric dipole, polarizability and structure of cesium chloride clusters with one-excess electron

    International Nuclear Information System (INIS)

    Jraij, A.; Allouche, A.R.; Rabilloud, F.; Korek, M.; Aubert-Frecon, M.; Rayane, D.; Compagnon, I.; Antoine, R.; Broyer, M.; Dugourd, Ph.

    2006-01-01

    The measurement of the electric dipole of gas phase one-excess electron Cs n Cl n-1 clusters is reported together with a theoretical ab initio prediction of stable structures, dipole moments and electronic polarizabilities for these species in their ground state. Results are in agreement with NaCl cubic structures

  12. Calculation of dipole polarizability derivatives of adamantane and their use in electron scattering computations

    DEFF Research Database (Denmark)

    Sauer, Stephan P. A.; Paidarová, Ivana; Čársky, Petr

    2016-01-01

    In this paper we present calculations of the static polarizability and its derivatives for the adamantane molecule carried out at the density functional theory level using the B3LYP exchange correlation functional and Sadlej’s polarized valence triple zeta basis set. It is shown...

  13. ''Atomic'' Bremsstrahlung or polarizational radiation in collision of many-electron ions

    International Nuclear Information System (INIS)

    Amusia, M.Ya.; Solov'yov, A.V.

    1991-01-01

    In this work the so-called ''Atomic'' bremsstrahlung (AB) or polarizational radiation, created in collisions of atoms or ions, is discussed. This kind of radiation arises due to the polarization of the electron shell of colliding particles. It is created by the structured projectiles and targets if the constituents are electrically charged. 6 refs, 2 figs

  14. A calculation of internal kinetic energy and polarizability of compressed argon from the statistical atom model

    NARCIS (Netherlands)

    Seldam, C.A. ten; Groot, S.R. de

    1952-01-01

    From Jensen's and Gombás' modification of the statistical Thomas-Fermi atom model, a theory for compressed atoms is developed by changing the boundary conditions. Internal kinetic energy and polarizability of argon are calculated as functions of pressure. At 1000 atm. an internal kinetic energy of

  15. Collision-induced absorption intensity redistribution and the atomic pair polarizabilities

    International Nuclear Information System (INIS)

    Bulanin, M. O.

    1997-01-01

    A modified relation between the trace polarizability of a diatom and the S(-2) dipole sum is proposed that accounts for the effect of atomic collisions on the dipole oscillator strength distribution. Contribution to the collision-induced trace due to redistribution in the ionization continuum of Ar is evaluated and is found to be significant

  16. Electron polarizability of crystalline solids in quantizing magnetic fields and topological gap numbers

    Czech Academy of Sciences Publication Activity Database

    Středa, Pavel; Jonckheere, T.; Martin, T.

    2008-01-01

    Roč. 100, - (2008), 146804/1-146804/4 ISSN 0031-9007 R&D Projects: GA ČR GA202/05/0365 Institutional research plan: CEZ:AV0Z10100521 Keywords : electron polarizability * quantum Hall effect * topological numbers Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 7.180, year: 2008

  17. A thermodynamic derivation of equations for dielectric-relaxation phenomena in anisotropic polarizable media

    NARCIS (Netherlands)

    Ciancio, V.; Kluitenberg, G.A.

    1990-01-01

    Using the general methods of non-equilibrium thermodynamics, a theory for anisotropic polarizable media in which dielectric relaxation phenomena occur is developed. Assuming that ii microscopic phenomena give rise to dielectric relaxation, the contributions of these phenomena to the macroscopic

  18. A model with charges and polarizability for CS2 in an ionic liquid

    Indian Academy of Sciences (India)

    RUTH M LYNDEN-BELL

    the static electrostatic distribution in the CS2 molecule with 7 charged sites and anisotropic polarizability on the carbon site and isotropic .... the charges modified to reproduce the molecular quad- ... face at 1.5 times the van der Waals radii from the nuclei ..... shows the probability distribution of induced dipoles on the C site ...

  19. Full Scale Drinking Water System Decontamination at the Water Security Test Bed

    Data.gov (United States)

    U.S. Environmental Protection Agency — The EPA’s Water Security Test Bed (WSTB) facility is a full-scale representation of a drinking water distribution system. In collaboration with the Idaho National...

  20. Solar system for domestic hot water and space heating

    Energy Technology Data Exchange (ETDEWEB)

    Weiss, W. [Arbeitsgemeinschaf Erneubare Energie, Gleisdorf (Austria)

    1997-12-31

    The solar thermal markets, different types of solar systems for hot water and space heating, the dimensioning and the components of solar heating systems, the properties of the systems are reviewed in this presentation

  1. Solar system for domestic hot water and space heating

    Energy Technology Data Exchange (ETDEWEB)

    Weiss, W [Arbeitsgemeinschaf Erneubare Energie, Gleisdorf (Austria)

    1998-12-31

    The solar thermal markets, different types of solar systems for hot water and space heating, the dimensioning and the components of solar heating systems, the properties of the systems are reviewed in this presentation

  2. A fuzzy recommendation system for daily water intake

    OpenAIRE

    Bin Dai; Rung-Ching Chen; Shun-Zhi Zhu; Chung-Yi Huang

    2016-01-01

    Water is one of the most important constituents of the human body. Daily consumption of water is thus necessary to protect human health. Daily water consumption is related to several factors such as age, ambient temperature, and degree of physical activity. These factors are generally difficult to express with exact numerical values. The main objective of this article is to build a daily water intake recommendation system using fuzzy methods. This system will use age, physical activity, and a...

  3. Apparatus, System, and Method for Forward Osmosis in Water Reuse

    KAUST Repository

    Yangali-Quintanilla, Victor

    2013-01-03

    An apparatus, system, and method for desalinating water is presented. The invention relates to recovery of water from impaired water sources by using FO and seawater as draw solution (DS). The seawater becomes diluted over time and can be easily desalinated at very low pressures. Thus, a device consumes less energy when recovering water. The apparatus, system and method comprise an immersed forward osmosis cell.

  4. Economic optimization of photovoltaic water pumping systems for irrigation

    International Nuclear Information System (INIS)

    Campana, P.E.; Li, H.; Zhang, J.; Zhang, R.; Liu, J.; Yan, J.

    2015-01-01

    Highlights: • A novel optimization procedure for photovoltaic water pumping systems for irrigation is proposed. • An hourly simulation model is the basis of the optimization procedure. • The effectiveness of the new optimization approach has been tested to an existing photovoltaic water pumping system. - Abstract: Photovoltaic water pumping technology is considered as a sustainable and economical solution to provide water for irrigation, which can halt grassland degradation and promote farmland conservation in China. The appropriate design and operation significantly depend on the available solar irradiation, crop water demand, water resources and the corresponding benefit from the crop sale. In this work, a novel optimization procedure is proposed, which takes into consideration not only the availability of groundwater resources and the effect of water supply on crop yield, but also the investment cost of photovoltaic water pumping system and the revenue from crop sale. A simulation model, which combines the dynamics of photovoltaic water pumping system, groundwater level, water supply, crop water demand and crop yield, is employed during the optimization. To prove the effectiveness of the new optimization approach, it has been applied to an existing photovoltaic water pumping system. Results show that the optimal configuration can guarantee continuous operations and lead to a substantial reduction of photovoltaic array size and consequently of the investment capital cost and the payback period. Sensitivity studies have been conducted to investigate the impacts of the prices of photovoltaic modules and forage on the optimization. Results show that the water resource is a determinant factor

  5. Foulant characteristics comparison in recycling cooling water system makeup by municipal reclaimed water and surface water in power plant.

    Science.gov (United States)

    Ping, Xu; Jing, Wang; Yajun, Zhang; Jie, Wang; Shuai, Si

    2015-01-01

    Due to water shortage, municipal reclaimed water rather than surface water was replenished into recycling cooling water system in power plants in some cities in China. In order to understand the effects of the measure on carbon steel corrosion, characteristics of two kinds of foulant produced in different systems were studied in the paper. Differences between municipal reclaimed water and surface water were analyzed firstly. Then, the weight and the morphology of two kinds of foulant were compared. Moreover, other characteristics including the total number of bacteria, sulfate reducing bacteria, iron bacteria, extracellular polymeric substance (EPS), protein (PN), and polysaccharide (PS) in foulant were analyzed. Based on results, it could be concluded that microbial and corrosive risk would be increased when the system replenished by municipal reclaimed water instead of surface water.

  6. Water supply method to the fuel cell cooling water system; Nenryo denchi reikyakusuikei eno kyusui hoho

    Energy Technology Data Exchange (ETDEWEB)

    Urata, T. [Tokyo (Japan); Nishida, S. [Tokyo (Japan)

    1996-12-17

    The conventional fuel cell has long cooling water piping ranging from the fuel cell exit to the steam separator; in addition, the supply water is cooler than the cooling water. When the amount of supply water increases, the temperature of the cooling water is lowered, and the pressure fluctuation in the steam separator becomes larger. This invention relates to the water supply method of opening the supply water valve and supplying water from the supply water system to the cooling water system in accordance with the signal of the level sensor of the steam separator, wherein opening and closing of the supply valve are repeated during water supply. According to the method the pressure drop in every water supply becomes negligibly small; therefore, the pressure fluctuation of the cooling water system can be made small. The interval of the supply water valve from opening to closing is preferably from 3 seconds to 2 minutes. The method is effective when equipment for recovering heat from the cooling water is installed in the downstream pipeline of the fuel cell. 2 figs.

  7. Incorporating Phase-Dependent Polarizability in Non-Additive Electrostatic Models for Molecular Dynamics Simulations of the Aqueous Liquid-Vapor Interface.

    Science.gov (United States)

    Bauer, Brad A; Warren, G Lee; Patel, Sandeep

    2009-02-10

    We discuss a new classical water force field that explicitly accounts for differences in polarizability between liquid and vapor phases. The TIP4P-QDP (4-point transferable intermolecular potential with charge dependent-polarizability) force field is a modification of the original TIP4P-FQ fluctuating charge water force field of Rick et al.(1) that self-consistently adjusts its atomic hardness parameters via a scaling function dependent on the M-site charge. The electronegativity (χ) parameters are also scaled in order to reproduce condensed-phase dipole moments of comparable magnitude to TIP4P-FQ. TIP4P-QDP is parameterized to reproduce experimental gas-phase and select condensed-phase properties. The TIP4P-QDP water model possesses a gas phase polarizability of 1.40 Å(3) and gas-phase dipole moment of 1.85 Debye, in excellent agreement with experiment and high-level ab initio predictions. The liquid density of TIP4P-QDP is 0.9954(±0.0002) g/cm(3) at 298 K and 1 atmosphere, and the enthalpy of vaporization is 10.55(±0.12) kcal/mol. Other condensed-phase properties such as the isobaric heat capacity, isothermal compressibility, and diffusion constant are also calculated within reasonable accuracy of experiment and consistent with predictions of other current state-of-the-art water force fields. The average molecular dipole moment of TIP4P-QDP in the condensed phase is 2.641(±0.001) Debye, approximately 0.02 Debye higher than TIP4P-FQ and within the range of values currently surmised for the bulk liquid. The dielectric constant, ε = 85.8 ± 1.0, is 10% higher than experiment. This is reasoned to be due to the increase in the condensed phase dipole moment over TIP4P-FQ, which estimates ε remarkably well. Radial distribution functions for TIP4P-QDP and TIP4P-FQ show similar features, with TIP4P-QDP showing slightly reduced peak heights and subtle shifts towards larger distance interactions. Since the greatest effects of the phase-dependent polarizability are

  8. Incorporating Phase-Dependent Polarizability in Non-Additive Electrostatic Models for Molecular Dynamics Simulations of the Aqueous Liquid-Vapor Interface

    Science.gov (United States)

    Bauer, Brad A.; Warren, G. Lee; Patel, Sandeep

    2012-01-01

    We discuss a new classical water force field that explicitly accounts for differences in polarizability between liquid and vapor phases. The TIP4P-QDP (4-point transferable intermolecular potential with charge dependent-polarizability) force field is a modification of the original TIP4P-FQ fluctuating charge water force field of Rick et al.1 that self-consistently adjusts its atomic hardness parameters via a scaling function dependent on the M-site charge. The electronegativity (χ) parameters are also scaled in order to reproduce condensed-phase dipole moments of comparable magnitude to TIP4P-FQ. TIP4P-QDP is parameterized to reproduce experimental gas-phase and select condensed-phase properties. The TIP4P-QDP water model possesses a gas phase polarizability of 1.40 Å3 and gas-phase dipole moment of 1.85 Debye, in excellent agreement with experiment and high-level ab initio predictions. The liquid density of TIP4P-QDP is 0.9954(±0.0002) g/cm3 at 298 K and 1 atmosphere, and the enthalpy of vaporization is 10.55(±0.12) kcal/mol. Other condensed-phase properties such as the isobaric heat capacity, isothermal compressibility, and diffusion constant are also calculated within reasonable accuracy of experiment and consistent with predictions of other current state-of-the-art water force fields. The average molecular dipole moment of TIP4P-QDP in the condensed phase is 2.641(±0.001) Debye, approximately 0.02 Debye higher than TIP4P-FQ and within the range of values currently surmised for the bulk liquid. The dielectric constant, ε = 85.8 ± 1.0, is 10% higher than experiment. This is reasoned to be due to the increase in the condensed phase dipole moment over TIP4P-FQ, which estimates ε remarkably well. Radial distribution functions for TIP4P-QDP and TIP4P-FQ show similar features, with TIP4P-QDP showing slightly reduced peak heights and subtle shifts towards larger distance interactions. Since the greatest effects of the phase-dependent polarizability are

  9. Significance of losses in water distribution systems in India

    OpenAIRE

    Raman, V.

    1983-01-01

    Effective management of water supply systems consists in supplying adequate quantities of clean water to the population. Detailed pilot studies of water distribution systems were carried out in 9 cities in India during 1971-81 to establish the feasibility of a programme of assessment, detection, and control of water losses from supply systems. A cost-benefit analysis was carried out. Water losses from mains and service pipes in the areas studied amounted to 20-35% of the total flow in the sys...

  10. Leaks in the internal water supply piping systems

    OpenAIRE

    Orlov Evgeniy Vladimirovich; Komarov Anatoliy Sergeevich; Mel’nikov Fedor Alekseevich; Serov Aleksandr Evgen’evich

    2015-01-01

    Great water losses in the internal plumbing of a building lead to the waste of money for a fence, purification and supply of water volumes in excess. This does not support the concept of water conservation and resource saving lying today in the basis of any building’s construction having plumbing. Leakage means unplanned of water losses systems in domestic water supply systems (hot or cold) as a result of impaired integrity, complicating the operation of a system and leading to high costs of ...

  11. Experimental Research of a Water-Source Heat Pump Water Heater System

    Directory of Open Access Journals (Sweden)

    Zhongchao Zhao

    2018-05-01

    Full Text Available The heat pump water heater (HPWH, as a portion of the eco-friendly technologies using renewable energy, has been applied for years in developed countries. Air-source heat pump water heaters and solar-assisted heat pump water heaters have been widely applied and have become more and more popular because of their comparatively higher energy efficiency and environmental protection. Besides use of the above resources, the heat pump water heater system can also adequately utilize an available water source. In order to study the thermal performance of the water-source heat pump water heater (WSHPWH system, an experimental prototype using the cyclic heating mode was established. The heating performance of the water-source heat pump water heater system, which was affected by the difference between evaporator water fluxes, was investigated. The water temperature unfavorably exceeded 55 °C when the experimental prototype was used for heating; otherwise, the compressor discharge pressure was close to the maximum discharge temperature, which resulted in system instability. The evaporator water flux allowed this system to function satisfactorily. It is necessary to reduce the exergy loss of the condenser to improve the energy utilization of the system.

  12. Bacterial communities associated with an occurrence of colored water in an urban drinking water distribution system.

    Science.gov (United States)

    Wu, Hui Ting; Mi, Zi Long; Zhang, Jing Xu; Chen, Chao; Xie, Shu Guang

    2014-08-01

    This study aimed to investigate bacterial community in an urban drinking water distribution system (DWDS) during an occurrence of colored water. Variation in the bacterial community diversity and structure was observed among the different waters, with the predominance of Proteobacteria. While Verrucomicrobia was also a major phylum group in colored water. Limnobacter was the major genus group in colored water, but Undibacterium predominated in normal tap water. The coexistence of Limnobacter as well as Sediminibacterium and Aquabacterium might contribute to the formation of colored water. Copyright © 2014 The Editorial Board of Biomedical and Environmental Sciences. Published by China CDC. All rights reserved.

  13. Pretreatment Solution for Water Recovery Systems

    Science.gov (United States)

    Muirhead, Dean (Inventor)

    2018-01-01

    Chemical pretreatments are used to produce usable water by treating a water source with a chemical pretreatment that contains a hexavalent chromium and an acid to generate a treated water source, wherein the concentration of sulfate compounds in the acid is negligible, and wherein the treated water source remains substantially free of precipitates after the addition of the chemical pretreatment. Other methods include reducing the pH in urine to be distilled for potable water extraction by pretreating the urine before distillation with a pretreatment solution comprising one or more acid sources selected from a group consisting of phosphoric acid, hydrochloric acid, and nitric acid, wherein the urine remains substantially precipitate free after the addition of the pretreatment solution. Another method described comprises a process for reducing precipitation in urine to be processed for water extraction by mixing the urine with a pretreatment solution comprising hexavalent chromium compound and phosphoric acid.

  14. A fuzzy recommendation system for daily water intake

    Directory of Open Access Journals (Sweden)

    Bin Dai

    2016-05-01

    Full Text Available Water is one of the most important constituents of the human body. Daily consumption of water is thus necessary to protect human health. Daily water consumption is related to several factors such as age, ambient temperature, and degree of physical activity. These factors are generally difficult to express with exact numerical values. The main objective of this article is to build a daily water intake recommendation system using fuzzy methods. This system will use age, physical activity, and ambient temperature as the input factors and daily water intake values as the output factor. The reasoning mechanism of the fuzzy system can calculate the recommended value of daily water intake. Finally, the system will compare the actual recommended values with our system to determine the usefulness. The experimental results show that this recommendation system is effective in actual application.

  15. Polarizable Atomic Multipole-based Molecular Mechanics for Organic Molecules.

    Science.gov (United States)

    Ren, Pengyu; Wu, Chuanjie; Ponder, Jay W

    2011-10-11

    An empirical potential based on permanent atomic multipoles and atomic induced dipoles is reported for alkanes, alcohols, amines, sulfides, aldehydes, carboxylic acids, amides, aromatics and other small organic molecules. Permanent atomic multipole moments through quadrupole moments have been derived from gas phase ab initio molecular orbital calculations. The van der Waals parameters are obtained by fitting to gas phase homodimer QM energies and structures, as well as experimental densities and heats of vaporization of neat liquids. As a validation, the hydrogen bonding energies and structures of gas phase heterodimers with water are evaluated using the resulting potential. For 32 homo- and heterodimers, the association energy agrees with ab initio results to within 0.4 kcal/mol. The RMS deviation of hydrogen bond distance from QM optimized geometry is less than 0.06 Å. In addition, liquid self-diffusion and static dielectric constants computed from molecular dynamics simulation are consistent with experimental values. The force field is also used to compute the solvation free energy of 27 compounds not included in the parameterization process, with a RMS error of 0.69 kcal/mol. The results obtained in this study suggest the AMOEBA force field performs well across different environments and phases. The key algorithms involved in the electrostatic model and a protocol for developing parameters are detailed to facilitate extension to additional molecular systems.

  16. Performance of solar photovoltaic array fed water pumping system ...

    African Journals Online (AJOL)

    This paper discusses the design and performance analysis of a solar photovoltaic (SPV) array fed water pumping system utilizing a special class of highly rugged machine with simple drive system called switched reluctance motor (SRM) drive. The proposed method of water pumping system also provides the cost effective ...

  17. Deterioration and optimal rehabilitation modelling for urban water distribution systems

    NARCIS (Netherlands)

    Zhou, Y.

    2018-01-01

    Pipe failures in water distribution systems can have a serious impact and hence it’s important to maintain the condition and integrity of the distribution system. This book presents a whole-life cost optimisation model for the rehabilitation of water distribution systems. It combines a pipe breakage

  18. Use of ozone in a water reuse system for salmonids

    Science.gov (United States)

    Williams, R.C.; Hughes, S.G.; Rumsey, G.L.

    1982-01-01

    A water reuse system is described in which ozone is used in addition to biological filters to remove toxic metabolic wastes from the water. The system functions at a higher rate of efficiency than has been reported for other reuse systems and supports excellent growth of rainbow trout (Salmo gairdneri).

  19. Plant experience with temporary reverse osmosis makeup water systems

    International Nuclear Information System (INIS)

    Polidoroff, C.

    1986-01-01

    Pacific Gas and Electric (PG and E) Company's Diablo Canyon Power Plant (DCPP), which is located on California's central coast, has access to three sources of raw water: creek water, well water, and seawater. Creek and well water are DCPP's primary sources of raw water; however, because their supply is limited, these sources are supplemented with seawater. The purpose of this paper is to discuss the temporary, rental, reverse osmosis systems used by PG and E to process DCPP's raw water into water suitable for plant makeup. This paper addresses the following issues: the selection of reverse osmosis over alternative water processing technologies; the decision to use vendor-operated temporary, rental, reverse osmosis equipment versus permanent PG and E-owned and -operated equipment; the performance of DCPP's rental reverse osmosis systems; and, the lessons learned from DCPP's reverse osmosis system rental experience that might be useful to other plants considering renting similar equipment

  20. Heat exchangers in heavy water reactor systems

    International Nuclear Information System (INIS)

    Mehta, S.K.

    1988-01-01

    Important features of some major heat exchange components of pressurized heavy water reactors and DHRUVA research reactor are presented. Design considerations and nuclear service classifications are discussed

  1. Quantification of Water Flux in Vesicular Systems.

    Science.gov (United States)

    Hannesschläger, Christof; Barta, Thomas; Siligan, Christine; Horner, Andreas

    2018-06-04

    Water transport across lipid membranes is fundamental to all forms of life and plays a major role in health and disease. However, not only typical water facilitators like aquaporins facilitate water flux, but also transporters, ion channels or receptors represent potent water pathways. The efforts directed towards a mechanistic understanding of water conductivity determinants in transmembrane proteins, the development of water flow inhibitors, and the creation of biomimetic membranes with incorporated membrane proteins or artificial water channels depend on reliable and accurate ways of quantifying water permeabilities P f . A conventional method is to subject vesicles to an osmotic gradient in a stopped-flow device: Fast recordings of scattered light intensity are converted into the time course of vesicle volume change. Even though an analytical solution accurately acquiring P f from scattered light intensities exists, approximations potentially misjudging P f by orders of magnitude are used. By means of computational and experimental data we point out that erroneous results such as that the single channel water permeability p f depends on the osmotic gradient are direct results of such approximations. Finally, we propose an empirical solution of which calculated permeability values closely match those calculated with the analytical solution in the relevant range of parameters.

  2. Analysis of residual chlorine in simple drinking water distribution system with intermittent water supply

    Science.gov (United States)

    Goyal, Roopali V.; Patel, H. M.

    2015-09-01

    Knowledge of residual chlorine concentration at various locations in drinking water distribution system is essential final check to the quality of water supplied to the consumers. This paper presents a methodology to find out the residual chlorine concentration at various locations in simple branch network by integrating the hydraulic and water quality model using first-order chlorine decay equation with booster chlorination nodes for intermittent water supply. The explicit equations are developed to compute the residual chlorine in network with a long distribution pipe line at critical nodes. These equations are applicable to Indian conditions where intermittent water supply is the most common system of water supply. It is observed that in intermittent water supply, the residual chlorine at farthest node is sensitive to water supply hours and travelling time of chlorine. Thus, the travelling time of chlorine can be considered to justify the requirement of booster chlorination for intermittent water supply.

  3. Simulating the physicochemical properties of borosilicate and lanthanum borosilicate glasses using a polarizable force field

    International Nuclear Information System (INIS)

    Pacaud, Fabien

    2016-01-01

    as result of the nuclear waste vitrification, the knowledge and understanding of the dynamic and structural properties of glasses, including the behavior of radionuclides, is important (in liquid and solid phases). It can influence the glass waste properties, the lifetime of the vitrification process and the amount of radionuclides introduced in the glass matrix. Molecular dynamic simulations have been done to study the influence of the glass matrix composition into the structural and dynamic properties of the glass. a simplified glass, with 3 major oxides of the R7T7 glass such as SiO_2, B_2O_3 and Na_2O, have been used to simulate the R7T7 industrial nuclear glass (a 30 oxides glass). The inclusion of La_2O_3 allows us to simulate the impact of fission products and minor actinides into the properties of the glass matrix. Both systems, the SiO_2-B_2O_3-Na_2O and SiO_2-B_2O_3-Na_2O-La_2O_3, allow us to study the sodium and lanthanum effect on the properties of the glass. During this work, a polarizable force field has been developed to do these simulations. The results obtained at room temperature let us reproduce the experimental results of the structure, the distribution of BIII/BIV and the density. a study has been done on the viscosity and electrical conductivity of the liquid. The distribution BIV/BIII and the influence of the structural changes on the density along with the temperature have also been observed with thermal quenching. The current limits of this approach are also described. (author) [fr

  4. ETV REPORT: REMOVAL OF ARSENIC IN DRINKING WATER — BASIN WATER HIGH EFFICIENCY ION EXCHANGE WATER TREATMENT SYSTEM

    Science.gov (United States)

    Verification testing of the Basin Water System was conducted over a 54-day period between April 4, 2005 and May 28, 2005. The test was conducted at the Elsinore Valley Municipal Water District (EVMWD) Corydon Street Well in Lake Elsinore, California. The source water was a raw gr...

  5. ETV REPORT: REMOVAL OF ARSENIC IN DRINKING WATER ORCA WATER TECHNOLOGIES KEMLOOP 1000 COAGULATION AND FILTRATION WATER TREATMENT SYSTEM

    Science.gov (United States)

    Verification testing of the ORCA Water Technologies KemLoop 1000 Coagulation and Filtration Water Treatment System for arsenic removal was conducted at the St. Louis Center located in Washtenaw County, Michigan, from March 23 through April 6, 2005. The source water was groundwate...

  6. Water sensors with cellular system eliminate tail water drainage in alfalfa irrigation

    Directory of Open Access Journals (Sweden)

    Rajat Saha

    2011-10-01

    Full Text Available Alfalfa is the largest consumer of water among all crops in California. It is generally flood-irrigated, so any system that decreases runoff can improve irrigation efficiency and conserve water. To more accurately manage the water flow at the tail (bottom end of the field in surface-irrigated alfalfa crops, we developed a system that consists of wetting-front sensors, a cellular communication system and a water advance model. This system detects the wetting front, determines its advance rate and generates a cell-phone alert to the irrigator when the water supply needs to be cut off, so that tail water drainage is minimized. To test its feasibility, we conducted field tests during the 2008 and 2009 alfalfa growing seasons. The field experiments successfully validated the methodology, producing zero tail water drainage.

  7. Drinking water distribution systems: assessing and reducing risks

    National Research Council Canada - National Science Library

    Committee on Public Water Supply Distribution Systems: Assessing and Reducing Risks, National Research Council

    2006-01-01

    .... Distribution systems -- consisting of pipes, pumps, valves, storage tanks, reservoirs, meters, fittings, and other hydraulic appurtenances -- carry drinking water from a centralized treatment plant...

  8. Systems and Methods for Automated Water Detection Using Visible Sensors

    Science.gov (United States)

    Rankin, Arturo L. (Inventor); Matthies, Larry H. (Inventor); Bellutta, Paolo (Inventor)

    2016-01-01

    Systems and methods are disclosed that include automated machine vision that can utilize images of scenes captured by a 3D imaging system configured to image light within the visible light spectrum to detect water. One embodiment includes autonomously detecting water bodies within a scene including capturing at least one 3D image of a scene using a sensor system configured to detect visible light and to measure distance from points within the scene to the sensor system, and detecting water within the scene using a processor configured to detect regions within each of the at least one 3D images that possess at least one characteristic indicative of the presence of water.

  9. A transportable system for radioactivity contaminated water treatment

    International Nuclear Information System (INIS)

    2013-01-01

    Contaminated water treatment system called SARRY for retrieval and recovery of water in operation at the site of Fukushima Daiichi Nuclear Power Plant since August 2011 has been modified by compacting the system size to develop a mobile system SARRY-Aqua that can process Cs-contaminated water (one ton/hour) to the level of 10 Bq/kg. Installing the system in a small container with dimensions conforming to the international standards facilitates transportation by truck and enables the contaminated water treatment occurring in a variety of locations. (S. Ohno)

  10. Developing Fluorescence Sensor Systems for Early Detection of Nitrification Events in Chloraminated Drinking Water Distribution Systems

    Science.gov (United States)

    Detection of nitrification events in chloraminated drinking water distribution systems remains an ongoing challenge for many drinking water utilities, including Dallas Water Utilities (DWU) and the City of Houston (CoH). Each year, these utilities experience nitrification events ...

  11. Effective oscillator strength distributions of spherically symmetric atoms for calculating polarizabilities and long-range atom–atom interactions

    Energy Technology Data Exchange (ETDEWEB)

    Jiang, Jun, E-mail: phyjiang@yeah.net [Key Laboratory of Atomic and Molecular Physics and Functional Materials of Gansu Province, College of Physics and Electronic Engineering, Northwest Normal University, Lanzhou 730070 (China); School of Engineering, Charles Darwin University, Darwin, Northern Territory, 0909 (Australia); Mitroy, J. [School of Engineering, Charles Darwin University, Darwin, Northern Territory, 0909 (Australia); Cheng, Yongjun, E-mail: cyj83mail@gmail.com [School of Engineering, Charles Darwin University, Darwin, Northern Territory, 0909 (Australia); Academy of Fundamental and Interdisciplinary Science, Harbin Institute of Technology, Harbin 150080 (China); Bromley, M.W.J., E-mail: brom@physics.uq.edu.au [School of Mathematics and Physics, The University of Queensland, Brisbane, Queensland 4075 (Australia)

    2015-01-15

    Effective oscillator strength distributions are systematically generated and tabulated for the alkali atoms, the alkaline-earth atoms, the alkaline-earth ions, the rare gases and some miscellaneous atoms. These effective distributions are used to compute the dipole, quadrupole and octupole static polarizabilities, and are then applied to the calculation of the dynamic polarizabilities at imaginary frequencies. These polarizabilities can be used to determine the long-range C{sub 6}, C{sub 8} and C{sub 10} atom–atom interactions for the dimers formed from any of these atoms and ions, and we present tables covering all of these combinations.

  12. Effective oscillator strength distributions of spherically symmetric atoms for calculating polarizabilities and long-range atom–atom interactions

    International Nuclear Information System (INIS)

    Jiang, Jun; Mitroy, J.; Cheng, Yongjun; Bromley, M.W.J.

    2015-01-01

    Effective oscillator strength distributions are systematically generated and tabulated for the alkali atoms, the alkaline-earth atoms, the alkaline-earth ions, the rare gases and some miscellaneous atoms. These effective distributions are used to compute the dipole, quadrupole and octupole static polarizabilities, and are then applied to the calculation of the dynamic polarizabilities at imaginary frequencies. These polarizabilities can be used to determine the long-range C 6 , C 8 and C 10 atom–atom interactions for the dimers formed from any of these atoms and ions, and we present tables covering all of these combinations

  13. Privatisation of water systems: Crime against humanity

    Directory of Open Access Journals (Sweden)

    Titus R. Mobie

    2009-11-01

    Full Text Available This article emphasises the importance of water resources, which are vital to the sustenance of life. Water is essential for various reasons: for drinking, for personal hygiene, for cooking, for watering crops, for cleaning our homes etc. One can therefore conclude that, without this vital resource, there is no life. It is for this reason that God, giver of life, gave water as a gift – free – both to humanity and to the rest of creation, so that we may all achieve fullness of life. This article challenges the fact that, because of the insistence of the World Bank and the International Monetary Fund on the privatisation of water supplies where the poorest of the poor are unable to pay, these people are cut off from water supplies and are deprived of the right to the fullness of life. The author emphasises that there is no life without water, that water resources are a gift from the creator and should therefore be made accessible to all, rich and poor alike.

  14. Integrated Solution Support System for Water Management

    NARCIS (Netherlands)

    Kassahun, A.; Blind, M.; Krause, A.U.M.; Roosenschoon, O.R.

    2008-01-01

    Solving water management problems involves technical, social, economic, political and legal challenges and thus requires an integrated approach involving people from different backgrounds and roles. The integrated approach has been given a prominent role within the European Union¿s Water Framework

  15. Integrated management of water resources in urban water system: Water Sensitive Urban Development as a strategic approach

    Directory of Open Access Journals (Sweden)

    Juan Joaquín Suárez López

    2014-08-01

    Full Text Available The urban environment has to be concerned with the integrated water resources management, which necessarily includes the concept of basin unity and governance.  The traditional urban water cycle framework, which includes water supply, sewerage and wastewater treatment services, is being replaced by a holistic and systemic concept, where water is associated with urbanism and sustainability policies. This global point of view cannot be ignored as new regulations demand systemic and environmental approaches to the administrations, for instance, in the management of urban drainage and sewerage systems. The practical expression of this whole cluster interactions is beginning to take shape in several countries, with the definition of Low Impact Development and Water Sensitivity Urban Design concepts. Intends to integrate this new strategic approach under the name: “Water Sensitive Urban Development” (WSUD. With WSUD approach, the current urban water systems (originally conceived under the traditional concept of urban water cycle can be transformed, conceptual and physically, for an integrated management of the urban water system in new models of sustainable urban development. A WSUD implementing new approach to the management of pollution associated with stormwater in the urban water system is also presented, including advances in environmental regulations and incorporation of several techniques in Spain.

  16. Innovated feed water distributing system of VVER steam generators

    International Nuclear Information System (INIS)

    Matal, O.; Sousek, P.; Simo, T.; Lehota, M.; Lipka, J.; Slugen, V.

    2000-01-01

    Defects in feed water distributing system due to corrosion-erosion effects have been observed at many VVER 440 steam generators (SG). Therefore analysis of defects origin and consequently design development and testing of a new feed water distributing system were performed. System tests in-situ supported by calculations and comparison of measured and calculated data were focused on demonstration of long term reliable operation, definition of water flow and water chemical characteristics at the SG secondary side and their measurements and study of dynamic characteristics needed for the innovated feed water distributing system seismic features approval. The innovated feed water distributing system was installed in the SGs of two VVER units already. (author)

  17. Seismic Fragility of the LANL Fire Water Distribution System

    Energy Technology Data Exchange (ETDEWEB)

    Greg Mertz

    2007-03-30

    The purpose of this report is to present the results of a site-wide system fragility assessment. This assessment focuses solely on the performance of the water distribution systems that supply Chemical and Metallurgy Research (CMR), Weapons Engineering and Tritium Facility (WETF), Radioactive Liquid Waste Treatment Facility (RLWTF), Waste Characterization, Reduction, Repackaging Facility (WCRRF), and Transuranic Waste Inspectable Storage Project (TWISP). The analysis methodology is based on the American Lifelines Alliance seismic fragility formulations for water systems. System fragilities are convolved with the 1995 LANL seismic hazards to develop failure frequencies. Acceptance is determined by comparing the failure frequencies to the DOE-1020 Performance Goals. This study concludes that: (1) If a significant number of existing isolation valves in the water distribution system are closed to dedicate the entire water system to fighting fires in specific nuclear facilities; (2) Then, the water distribution systems for WETF, RLWTF, WCRRF, and TWISP meet the PC-2 performance goal and the water distribution system for CMR is capable of surviving a 0.06g earthquake. A parametric study of the WETF water distribution system demonstrates that: (1) If a significant number of valves in the water distribution system are NOT closed to dedicate the entire water system to fighting fires in WETF; (2) Then, the water distribution system for WETF has an annual probability of failure on the order of 4 x 10{sup -3} that does not meet the PC-2 performance goal. Similar conclusions are expected for CMR, RLWTF, WCRRF, and TWISP. It is important to note that some of the assumptions made in deriving the results should be verified by personnel in the safety-basis office and may need to be incorporated in technical surveillance requirements in the existing authorization basis documentation if credit for availability of fire protection water is taken at the PC-2 level earthquake levels

  18. Seismic Fragility of the LANL Fire Water Distribution System

    International Nuclear Information System (INIS)

    Greg Mertz Jason Cardon Mike Salmon

    2007-01-01

    The purpose of this report is to present the results of a site-wide system fragility assessment. This assessment focuses solely on the performance of the water distribution systems that supply Chemical and Metallurgy Research (CMR), Weapons Engineering and Tritium Facility (WETF), Radioactive Liquid Waste Treatment Facility (RLWTF), Waste Characterization, Reduction, Repackaging Facility (WCRRF), and Transuranic Waste Inspectable Storage Project (TWISP). The analysis methodology is based on the American Lifelines Alliance seismic fragility formulations for water systems. System fragilities are convolved with the 1995 LANL seismic hazards to develop failure frequencies. Acceptance is determined by comparing the failure frequencies to the DOE-1020 Performance Goals. This study concludes that: (1) If a significant number of existing isolation valves in the water distribution system are closed to dedicate the entire water system to fighting fires in specific nuclear facilities; (2) Then, the water distribution systems for WETF, RLWTF, WCRRF, and TWISP meet the PC-2 performance goal and the water distribution system for CMR is capable of surviving a 0.06g earthquake. A parametric study of the WETF water distribution system demonstrates that: (1) If a significant number of valves in the water distribution system are NOT closed to dedicate the entire water system to fighting fires in WETF; (2) Then, the water distribution system for WETF has an annual probability of failure on the order of 4 x 10 -3 that does not meet the PC-2 performance goal. Similar conclusions are expected for CMR, RLWTF, WCRRF, and TWISP. It is important to note that some of the assumptions made in deriving the results should be verified by personnel in the safety-basis office and may need to be incorporated in technical surveillance requirements in the existing authorization basis documentation if credit for availability of fire protection water is taken at the PC-2 level earthquake levels

  19. The Challenge of Providing Safe Water with an Intermittently Supplied Piped Water Distribution System

    Science.gov (United States)

    Kumpel, E.; Nelson, K. L.

    2012-12-01

    An increasing number of urban residents in low- and middle-income countries have access to piped water; however, this water is often not available continuously. 84% of reporting utilities in low-income countries provide piped water for fewer than 24 hours per day (van den Berg and Danilenko, 2010), while no major city in India has continuous piped water supply. Intermittent water supply leaves pipes vulnerable to contamination and forces households to store water or rely on alternative unsafe sources, posing a health threat to consumers. In these systems, pipes are empty for long periods of time and experience low or negative pressure even when water is being supplied, leaving them susceptible to intrusion from sewage, soil, or groundwater. Households with a non-continuous supply must collect and store water, presenting more opportunities for recontamination. Upgrading to a continuous water supply, while an obvious solution to these challenges, is currently out of reach for many resource-constrained utilities. Despite its widespread prevalence, there are few data on the mechanisms causing contamination in an intermittent supply and the frequency with which it occurs. Understanding the impact of intermittent operation on water quality can lead to strategies to improve access to safe piped water for the millions of people currently served by these systems. We collected over 100 hours of continuous measurements of pressure and physico-chemical water quality indicators and tested over 1,000 grab samples for indicator bacteria over 14 months throughout the distribution system in Hubli-Dharwad, India. This data set is used to explore and explain the mechanisms influencing water quality when piped water is provided for a few hours every 3-5 days. These data indicate that contamination occurs along the distribution system as water travels from the treatment plant to reservoirs and through intermittently supplied pipes to household storage containers, while real

  20. 40 CFR 258.51 - Ground-water monitoring systems.

    Science.gov (United States)

    2010-07-01

    ... water that has not been affected by leakage from a unit. A determination of background quality may... that ensures detection of ground-water contamination in the uppermost aquifer. When physical obstacles... 40 Protection of Environment 24 2010-07-01 2010-07-01 false Ground-water monitoring systems. 258...

  1. System analysis of membrane facilitated water generation from air humidity

    NARCIS (Netherlands)

    Bergmair, D.; Metz, S.J.; Lange, de H.C.; Steenhoven, van A.A.

    2014-01-01

    The use of water vapor selective membranes can reduce the energy requirement for extracting water out of humid air by more than 50%. We performed a system analysis of a proposed unit, that uses membranes to separate water vapor from other atmospheric gases. This concentrated vapor can then be

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

    African Journals Online (AJOL)

    Speciation of Zinc Mixed Ligand Complexes in Salt Water Systems. ... method has been used to study heavy metal interaction in model lake water in KNO3 ... is of no consequential effect because in its normal state, the [OH-] of the lake water is ...

  3. Sources Of Incidental Events In Collective Water Supply System

    Directory of Open Access Journals (Sweden)

    Szpak Dawid

    2015-11-01

    Full Text Available The publication presents the main types of incidental events in collective water supply system. The special attention was addressed to the incidental events associated with a decrease in water quality, posing a threat to the health and life of inhabitants. The security method against incidental contamination in the water source was described.

  4. The Pluralistic Water Research Concept: A New Human-Water System Research Approach

    Directory of Open Access Journals (Sweden)

    Mariele Evers

    2017-11-01

    Full Text Available The use and management of water systems is influenced by a number of factors, such as economic growth, global change (e.g., urbanization, hydrological-climatic changes, politics, history and culture. Despite noteworthy efforts to develop integrative approaches to analyze water-related problems, human-water research remains a major challenge for scholars and decision makers due to the increasing complexity of human and water systems interactions. Although existing concepts try to integrate the social and water dimensions, they usually have a disciplinary starting point and perspective, which can represent an obstacle to true integration in human-water research. Hence, a pluralistic approach is required to better understand the interactions between human and water systems. This paper discusses prominent human-water concepts (Integrated Water Resources Management (IWRM, socio-hydrology, and political ecology/hydrosocial approach and presents a newly developed concept termed pluralistic water research (PWR. This is not only a pluralistic but also an integrative and interdisciplinary approach which aims to coherently and comprehensively integrate human-water dimensions. The different concepts are illustrated in a synopsis, and diverse framing of research questions are exemplified. The PWR concept integrates physical and social sciences, which enables a comprehensive analysis of human-water interactions and relations. This can lead to a better understanding of water-related issues and potentially sustainable trajectories.

  5. Influences of water quality and climate on the water-energy nexus: A spatial comparison of two water systems.

    Science.gov (United States)

    Stang, Shannon; Wang, Haiying; Gardner, Kevin H; Mo, Weiwei

    2018-07-15

    As drinking water supply systems plan for sustainable management practices, impacts from future water quality and climate changes are a major concern. This study aims to understand the intraannual changes of energy consumption for water treatment, investigate the relative importance of water quality and climate indicators on energy consumption for water treatment, and predict the effects of climate change on the embodied energy of treated, potable water at two municipal drinking water systems located in the northeast and southeast US. To achieve this goal, a life cycle assessment was first performed to quantify the monthly energy consumption in the two drinking water systems. Regression and relative importance analyses were then performed between climate indicators, raw water quality indicators, and chemical and energy usages in the treatment processes to determine their correlations. These relationships were then used to project changes in embodied energy associated with the plants' processes, and the results were compared between the two regions. The projections of the southeastern US water plant were for an increase in energy demand resulted from an increase of treatment chemical usages. The northeastern US plant was projected to decrease its energy demand due to a reduced demand for heating the plant's infrastructure. The findings indicate that geographic location and treatment process may determine the way climate change affects drinking water systems. Copyright © 2018 Elsevier Ltd. All rights reserved.

  6. Systems Analyze Water Quality in Real Time

    Science.gov (United States)

    2010-01-01

    A water analyzer developed under Small Business Innovation Research (SBIR) contracts with Kennedy Space Center now monitors treatment processes at water and wastewater facilities around the world. Originally designed to provide real-time detection of nutrient levels in hydroponic solutions for growing plants in space, the ChemScan analyzer, produced by ASA Analytics Inc., of Waukesha, Wisconsin, utilizes spectrometry and chemometric algorithms to automatically analyze multiple parameters in the water treatment process with little need for maintenance, calibration, or operator intervention. The company has experienced a compound annual growth rate of 40 percent over its 15-year history as a direct result of the technology's success.

  7. System for harvesting water wave energy

    Science.gov (United States)

    Wang, Zhong Lin; Su, Yanjie; Zhu, Guang; Chen, Jun

    2016-07-19

    A generator for harvesting energy from water in motion includes a sheet of a hydrophobic material, having a first side and an opposite second side, that is triboelectrically more negative than water. A first electrode sheet is disposed on the second side of the sheet of a hydrophobic material. A second electrode sheet is disposed on the second side of the sheet of a hydrophobic material and is spaced apart from the first electrode sheet. Movement of the water across the first side induces an electrical potential imbalance between the first electrode sheet and the second electrode sheet.

  8. Hydroponic systems and water management in aquaponics: A review

    Directory of Open Access Journals (Sweden)

    Carmelo Maucieri

    2017-09-01

    Full Text Available Aquaponics (AP, the integrated multi-trophic fish and plants production in quasi-closed recirculating system, is one of the newest sustainable food production systems. The hydroponic component of the AP directly influences water quality (in turn influencing fish growth and health, and water consumption (through evapotranspiration of the entire system. In order to assess the role of the design and the management of the hydroponic component on the overall performance, and water consumption of the aquaponics, 122 papers published from 1979 to 2017 were reviewed. Although no unequivocal results were found, the nutrient film technique appears in several aspects less efficient than medium-based or floating raft hydroponics. The best system performance in terms of fish and plant growth, and the highest nutrient removal from water was achieved at water flow between 0.8 L min–1 and 8.0 L min–1. Data on water consumption of aquaponics are scarce, and no correlation between the ratio of hydroponic unit surface/fish tank volume and the system water loss was found. However, daily water loss was positively correlated with the hydroponic surface/fish tank volume ratio if the same experimental conditions and/or systems were compared. The plant species grown in hydroponics influenced the daily water loss in aquaponics, whereas no effect was exerted by the water flow (reciprocating flood/drain cycle or constant flow or type (medium-based, floating or nutrient film technique of hydroponics.

  9. Adjustment and Optimization of the Cropping Systems under Water Constraint

    Directory of Open Access Journals (Sweden)

    Pingli An

    2016-11-01

    Full Text Available The water constraint on agricultural production receives growing concern with the increasingly sharp contradiction between demand and supply of water resources. How to mitigate and adapt to potential water constraint is one of the key issues for ensuring food security and achieving sustainable agriculture in the context of climate change. It has been suggested that adjustment and optimization of cropping systems could be an effective measure to improve water management and ensure food security. However, a knowledge gap still exists in how to quantify potential water constraint and how to select appropriate cropping systems. Here, we proposed a concept of water constraint risk and developed an approach for the evaluation of the water constraint risks for agricultural production by performing a case study in Daxing District, Beijing, China. The results show that, over the whole growth period, the order of the water constraint risks of crops from high to low was wheat, rice, broomcorn, foxtail millet, summer soybean, summer peanut, spring corn, and summer corn, and the order of the water constraint risks of the cropping systems from high to low was winter wheat-summer grain crops, rice, broomcorn, foxtail millet, and spring corn. Our results are consistent with the actual evolving process of cropping system. This indicates that our proposed method is practicable to adjust and optimize the cropping systems to mitigate and adapt to potential water risks. This study provides an insight into the adjustment and optimization of cropping systems under resource constraints.

  10. Instrumentation for NBI SST-1 cooling water system

    International Nuclear Information System (INIS)

    Qureshi, Karishma; Patel, Paresh; Jana, M.R.

    2015-01-01

    Neutral Beam Injector (NBI) System is one of the heating systems for Steady state Superconducting Tokamak (SST-1). It is capable of generating a neutral hydrogen beam of power 0.5 MW at 30 kV. NBI system consists of following sub-systems: Ion source, Neutralizer, Deflection Magnet and Magnet Liner (ML), Ion Dump (ID), V-Target (VT), Pre Duct Scraper (PDS), Beam Transmission Duct (BTD) and Shine Through (ST). For better heat removal management purpose all the above sub-systems shall be equipped with Heat Transfer Elements (THE). During beam operation these sub-systems gets heated due to the received heat load which requires to be removed by efficient supplying water. The cooling water system along with the other systems (External Vacuum System, Gas Feed System, Cryogenics System, etc.) will be controlled by NBI Programmable Logic Control (PLC). In this paper instrumentation and its related design for cooling water system is discussed. The work involves flow control valves, transmitters (pressure, temperature and water flow), pH and conductivity meter signals and its interface with the NBI PLC. All the analog input, analog output, digital input and digital output signals from the cooling water system will be isolated and then fed to the NBI PLC. Graphical Users Interface (GUI) needed in the Wonderware SCADA for the cooling water system shall also be discussed. (author)

  11. Assessment of water sources to plant growth in rice based cropping systems by stable water isotopes

    Science.gov (United States)

    Mahindawansha, Amani; Kraft, Philipp; Racela, Heathcliff; Breuer, Lutz

    2016-04-01

    Rice is one of the most water-consuming crops in the world. Understanding water source utilization of rice will help us to improve water use efficiency (WUE) in paddy management. The objectives of our study are to evaluate the isotopic compositions of surface ponded water, soil water, irrigation water, groundwater, rain water and plant water and based on stable water isotope signatures to evaluate the contributions of various water sources to plant growth (wet rice, aerobic rice and maize) together with investigating the contribution of water from different soil horizons for plant growth in different maturity periods during wet and dry seasons. Finally we will compare the water balances and crop yields in both crops during both seasons and calculate the water use efficiencies. This will help to identify the most efficient water management systems in rice based cropping ecosystems using stable water isotopes. Soil samples are collected from 9 different depths at up to 60 cm in vegetative, reproductive and matured periods of plant growth together with stem samples. Soil and plant samples are extracted by cryogenic vacuum extraction. Root samples are collected up to 60 cm depth from 10 cm intercepts leading calculation of root length density and dry weight. Groundwater, surface water, rain water and irrigation water are sampled weekly. All water samples are analyzed for hydrogen and oxygen isotope ratios (d18O and dD) using Los Gatos Research DLT100. Rainfall records, ground water level, surface water level fluctuations and the amount of water irrigated in each field will be measured during the sampling period. The direct inference approach which is based on comparing isotopic compositions (dD and d18O) between plant stem water and soil water will be used to determine water sources taken up by plant. Multiple-source mass balance assessment can provide the estimated range of potential contributions of water from each soil depth to root water uptake of a crop. These

  12. The optimisation of a water distribution system using Bentley WaterGEMS software

    Directory of Open Access Journals (Sweden)

    Świtnicka Karolina

    2017-01-01

    Full Text Available The proper maintenance of water distribution systems (WDSs requires from operators multiple actions in order to ensure optimal functioning. Usually, all requirements should be adjusted simultaneously. Therefore, the decision-making process is often supported by multi-criteria optimisation methods. Significant improvements of exploitation conditions of WDSs functioning can be achieved by connecting small water supply networks into group systems. Among many potential tools supporting advanced maintenance and management of WDSs, significant improvements have tools that can find the optimal solution by the implemented mechanism of metaheuristic methods, such as the genetic algorithm. In this paper, an exemplary WDS functioning optimisation is presented, in relevance to a group water supply system. The action range of optimised parameters included: maximisation of water flow velocity, regulation of pressure head, minimisation of water retention time in a network (water age and minimisation of pump energy consumption. All simulations were performed in Bentley WaterGEMS software.

  13. Study of Advanced Oxidation System for Water Treatment

    International Nuclear Information System (INIS)

    Widdi Usada; Bambang Siswanto; Suryadi; Agus Purwadi; Isyuniarto

    2007-01-01

    Hygiene water is still a big problem globally as well as energy and food, especially in Indonesia where more than 70 % lived in Java island. One of the efforts in treating hygiene water is to recycle the used water. In this case it is needed clean water technology. Many methods have been done, this paper describes the advanced oxidation technology system based on ozone, titania and plasma discharge. (author)

  14. Water quality in North American river systems

    International Nuclear Information System (INIS)

    Becker, C.D.; Neitzel, D.A.

    1992-01-01

    This book is about water quality and other characteristics of selected ecosystems in North America. It is also about changes that have occurred in these ecosystems as a result of recent human activities-changes that result primarily from development and exploitation to sustain the needs of an ever-increasing population and the technical innovations that sustain it. Fish populations, hydrology, and water quality control efforts are discussed

  15. Emergy evaluation of water utilization benefits in water-ecological-economic system based on water cycle process

    Science.gov (United States)

    Guo, X.; Wu, Z.; Lv, C.

    2017-12-01

    The water utilization benefits are formed by the material flow, energy flow, information flow and value stream in the whole water cycle process, and reflected along with the material circulation of inner system. But most of traditional water utilization benefits evaluation are based on the macro level, only consider the whole material input and output and energy conversion relation, and lack the characterization of water utilization benefits accompanying with water cycle process from the formation mechanism. In addition, most studies are from the perspective of economics, only pay attention to the whole economic output and sewage treatment economic investment, but neglect the ecological function benefits of water cycle, Therefore, from the perspective of internal material circulation in the whole system, taking water cycle process as the process of material circulation and energy flow, the circulation and flow process of water and other ecological environment, social economic elements were described, and the composition of water utilization positive and negative benefits in water-ecological-economic system was explored, and the performance of each benefit was analyzed. On this basis, the emergy calculation method of each benefit was proposed by emergy quantitative analysis technique, which can realize the unified measurement and evaluation of water utilization benefits in water-ecological-economic system. Then, taking Zhengzhou city as an example, the corresponding benefits of different water cycle links were calculated quantitatively by emergy method, and the results showed that the emergy evaluation method of water utilization benefits can unify the ecosystem and the economic system, achieve uniform quantitative analysis, and measure the true value of natural resources and human economic activities comprehensively.

  16. Performance of solar photovoltaic array fed water pumping system ...

    African Journals Online (AJOL)

    DR OKE

    proposed method of water pumping system also provides the cost effective and highly ... in the proposed system because of its similar operational characteristics compared to SPV generator. .... (CCM) regardless of the atmospheric conditions.

  17. Automated Water Supply System and Water Theft Identification Using PLC and SCADA

    OpenAIRE

    Prof. Anubha Panchal,; Ketakee Dagade

    2014-01-01

    In today’s world rapid growing urban residential areas, to avoid scarcity of water problems and requirements of consumers, therefore it is supposed to supply adequate water distribution networks are managed automatically. Along with this another problem in the water supply system is that public is using suction pumps to suck the water directly from the home street pipeline. The best way to improve the automation and monitoring architectures which contain a supervision and contr...

  18. Experimental Research of a Water-Source Heat Pump Water Heater System

    OpenAIRE

    Zhongchao Zhao; Yanrui Zhang; Haojun Mi; Yimeng Zhou; Yong Zhang

    2018-01-01

    The heat pump water heater (HPWH), as a portion of the eco-friendly technologies using renewable energy, has been applied for years in developed countries. Air-source heat pump water heaters and solar-assisted heat pump water heaters have been widely applied and have become more and more popular because of their comparatively higher energy efficiency and environmental protection. Besides use of the above resources, the heat pump water heater system can also adequately utilize an available wat...

  19. Joint optimization of regional water-power systems

    Science.gov (United States)

    Pereira-Cardenal, Silvio J.; Mo, Birger; Gjelsvik, Anders; Riegels, Niels D.; Arnbjerg-Nielsen, Karsten; Bauer-Gottwein, Peter

    2016-06-01

    Energy and water resources systems are tightly coupled; energy is needed to deliver water and water is needed to extract or produce energy. Growing pressure on these resources has raised concerns about their long-term management and highlights the need to develop integrated solutions. A method for joint optimization of water and electric power systems was developed in order to identify methodologies to assess the broader interactions between water and energy systems. The proposed method is to include water users and power producers into an economic optimization problem that minimizes the cost of power production and maximizes the benefits of water allocation, subject to constraints from the power and hydrological systems. The method was tested on the Iberian Peninsula using simplified models of the seven major river basins and the power market. The optimization problem was successfully solved using stochastic dual dynamic programming. The results showed that current water allocation to hydropower producers in basins with high irrigation productivity, and to irrigation users in basins with high hydropower productivity was sub-optimal. Optimal allocation was achieved by managing reservoirs in very distinct ways, according to the local inflow, storage capacity, hydropower productivity, and irrigation demand and productivity. This highlights the importance of appropriately representing the water users' spatial distribution and marginal benefits and costs when allocating water resources optimally. The method can handle further spatial disaggregation and can be extended to include other aspects of the water-energy nexus.

  20. Systems of erbium chloride- carbamide- water and erbium nitrate- carbamide- water at 30 deg C

    International Nuclear Information System (INIS)

    Ajtimbetov, K.; Sulajmankulov, K.S.; Batyuk, A.G.; Ismailov, M.

    1975-01-01

    The systems erbium chloride - carbamide - water and erbium nitrate - carbamide - water were studied by solubility method at 30 deg C. In the system erbium chloride - carbamide - water three compounds were detected: ErClsub(3).6CO(NHsub(2))sub(2), ErClsub(3).4CO(NHsub(2))sub(2), ErClsub(3).2CO(NHsub(2))sub2.6Hsub(2)O. In the system erbium nitrate -carbamide - water two new compounds were found: Er(NOsub(3))sub(3).4CO(NHsub(2))sub2, Er(NOsub(3) )sub(3)

  1. A General Water Resources Regulation Software System in China

    Science.gov (United States)

    LEI, X.

    2017-12-01

    To avoid iterative development of core modules in water resource normal regulation and emergency regulation and improve the capability of maintenance and optimization upgrading of regulation models and business logics, a general water resources regulation software framework was developed based on the collection and analysis of common demands for water resources regulation and emergency management. It can provide a customizable, secondary developed and extensible software framework for the three-level platform "MWR-Basin-Province". Meanwhile, this general software system can realize business collaboration and information sharing of water resources regulation schemes among the three-level platforms, so as to improve the decision-making ability of national water resources regulation. There are four main modules involved in the general software system: 1) A complete set of general water resources regulation modules allows secondary developer to custom-develop water resources regulation decision-making systems; 2) A complete set of model base and model computing software released in the form of Cloud services; 3) A complete set of tools to build the concept map and model system of basin water resources regulation, as well as a model management system to calibrate and configure model parameters; 4) A database which satisfies business functions and functional requirements of general water resources regulation software can finally provide technical support for building basin or regional water resources regulation models.

  2. Significance of losses in water distribution systems in India.

    Science.gov (United States)

    Raman, V

    1983-01-01

    Effective management of water supply systems consists in supplying adequate quantities of clean water to the population. Detailed pilot studies of water distribution systems were carried out in 9 cities in India during 1971-81 to establish the feasibility of a programme of assessment, detection, and control of water losses from supply systems. A cost-benefit analysis was carried out. Water losses from mains and service pipes in the areas studied amounted to 20-35% of the total flow in the system. At a conservative estimate, the national loss of processed water through leaks in the water distribution systems amounts to 10(12) litres per year, which is equivalent to 500 million rupees.It is possible to bring down the water losses in the pipe mains to 3-5% of the total flow, and the cost incurred on the control programme can be recovered in 6-18 months. Appropriate conservation measures will help in achieving the goals of the International Water Supply and Sanitation Decade to provide clean water for all.

  3. CLOSYS: Closed System for Water and Nutrient Management in Horticulture

    NARCIS (Netherlands)

    Marcelis, L.F.M.; Dieleman, J.A.; Boulard, T.; Garate, A.; Kittas, C.; Buschmann, C.; Brajeul, E.; Wieringa, G.; Groot, de F.; Loon, van A.; Kocsanyi, L.

    2006-01-01

    The EU project CLOSYS aimed at developing a CLOsed SYStem for water and nutrients in horticulture. The main objective was to control water and nutrients accurately such that pollution is minimized and crop quality enhanced. The closed system as developed in this project consists of crop growth

  4. EBO feed water distribution system, experience gained from operation

    Energy Technology Data Exchange (ETDEWEB)

    Matal, O. [Energovyzkum, Brno (Switzerland); Schmidt, S.; Mihalik, M. [Atomove Elektrarne Bohunice, Jaslovske Bohunice (Switzerland)

    1997-12-31

    Advanced feed water distribution systems of the EBO design have been installed into steam generators at Units 3 and 4 of the NPP Jaslovske Bohunice (VVER 440). Experiences gained from the operation of steam generators with the advanced feed water distribution systems are discussed in the paper. (orig.). 4 refs.

  5. Particulate fingerprinting of water quality in the distribution system ...

    African Journals Online (AJOL)

    Particles in the distribution system play an important role in the perception? Not clear what is meant) of drinking water quality, particularly in association with discolouration. In The Netherlands the water quality in the distribution system is traditionally monitored by turbidity measurements. However, turbidity is hard to quantify ...

  6. Prototype solar heating and cooling systems including potable hot water

    Science.gov (United States)

    1978-01-01

    Progress is reviewed in the development, delivery, and support of two prototype solar heating and cooling systems including potable hot water. The system consisted of the following subsystems: collector, auxiliary heating, potable hot water, storage, control, transport, and government-furnished site data acquisition.

  7. GROWTH OF HETROTROPHIC BIOFILMS IN A WATER DISTRIBUTION SYSTEM SIMULATOR

    Science.gov (United States)

    The U.S. EPA has designed and constructed a distribution system simulator (DSS) to evaluate factors which influence water quality within water distribution systems. Six individual 25 meter lengths of 15 cm diameter ductile iron pipe are arranged into loop configurations. Each lo...

  8. Two-loop feed water control system in BWR plants

    International Nuclear Information System (INIS)

    Omori, Takashi; Watanabe, Takao; Hirose, Masao.

    1982-01-01

    In the process of the start-up and shutdown of BWR plants, the operation of changing over feed pumps corresponding to plant output is performed. Therefore, it is necessary to develop the automatic changeover system for feed pumps, which minimizes the variation of water level in reactors and is easy to operate. The three-element control system with the water level in reactors, the flow rate of main steam and the flow rate of feed water as the input is mainly applied, but long time is required for the changeover of feed pumps. The two-loop feed control system can control simultaneously two pumps being changed over, therefore it is suitable to the automatic changeover control system for feed pumps. Also it is excellent for the control of the recirculating valves of feed pumps. The control characteristics of the two-loop feed water control system against the external disturbance which causes the variation of water level in reactors were examined. The results of analysis by simulation are reported. The features of the two-loop feed water control system, the method of simulation and the evaluation of the two-loop feed water control system are described. Its connection with a digital feed water recirculation control system is expected. (Kako, I.)

  9. EBO feed water distribution system, experience gained from operation

    Energy Technology Data Exchange (ETDEWEB)

    Matal, O [Energovyzkum, Brno (Switzerland); Schmidt, S; Mihalik, M [Atomove Elektrarne Bohunice, Jaslovske Bohunice (Switzerland)

    1998-12-31

    Advanced feed water distribution systems of the EBO design have been installed into steam generators at Units 3 and 4 of the NPP Jaslovske Bohunice (VVER 440). Experiences gained from the operation of steam generators with the advanced feed water distribution systems are discussed in the paper. (orig.). 4 refs.

  10. Artificial sweetener sucralose in U.S. drinking water systems.

    Science.gov (United States)

    Mawhinney, Douglas B; Young, Robert B; Vanderford, Brett J; Borch, Thomas; Snyder, Shane A

    2011-10-15

    The artificial sweetener sucralose has recently been shown to be a widespread of contaminant of wastewater, surface water, and groundwater. In order to understand its occurrence in drinking water systems, water samples from 19 United States (U.S.) drinking water treatment plants (DWTPs) serving more than 28 million people were analyzed for sucralose using liquid chromatography tandem mass spectrometry (LC-MS/MS). Sucralose was found to be present in source water of 15 out of 19 DWTPs (47-2900 ng/L), finished water of 13 out of 17 DWTPs (49-2400 ng/L) and distribution system water of 8 out of the 12 DWTPs (48-2400 ng/L) tested. Sucralose was only found to be present in source waters with known wastewater influence and/or recreational usage, and displayed low removal (12% average) in the DWTPs where finished water was sampled. Further, in the subset of DWTPs with distribution system water sampled, the compound was found to persist regardless of the presence of residual chlorine or chloramines. In order to understand intra-DWTP consistency, sucralose was monitored at one drinking water treatment plant over an 11 month period from March 2010 through January 2011, and averaged 440 ng/L in the source water and 350 ng/L in the finished water. The results of this study confirm that sucralose will function well as an indicator compound for anthropogenic influence on source, finished drinking and distribution system (i.e., tap) water, as well as an indicator compound for the presence of other recalcitrant compounds in finished drinking water in the U.S.

  11. A methodology for the design of photovoltaic water supply systems

    International Nuclear Information System (INIS)

    Vilela, O.C.; Fraidenraich, N.

    2001-01-01

    Photovoltaic pumping systems are used nowadays as a valuable alternative to supply water to communities living in remote rural areas. Owing to the seasonal variation and the stochastic behavior of solar radiation, at certain times the supply of water may not be able to meet demand. A study has been made of the relationship between water pumping capacity, reservoir size and water demand, for a given water deficit. As a result, curves of equal water deficit (iso-deficit lines) can be obtained for various combinations of PV pumping capacity and reservoir size. A methodology to generate those curves is described, using as its main tool the characteristic curve of the system, that is, the relationship between water flow and collected solar radiation. The characteristic curve represents the combined behavior of the water pumping system and the well. The influence of the minimum collected solar radiation level, necessary to start the system's operation (the critical radiation level I C ). is also analyzed. Results show that PV pumping systems with different characteristic curves, but with the same critical levels, yield the same set of iso-deficit lines. This drastically reduces the number of necessary solutions to those corresponding to a few values of I C . Iso-deficit lines, calculated for the locality of Recife (PE), Brazil, are used to illustrate the sizing procedure PV water supply systems. (author)

  12. Multi-spark discharge system for preparation of nutritious water

    Science.gov (United States)

    Nakaso, Tetsushi; Harigai, Toru; Kusumawan, Sholihatta Aziz; Shimomura, Tomoya; Tanimoto, Tsuyoshi; Suda, Yoshiyuki; Takikawa, Hirofumi

    2018-01-01

    The nitrogen compound concentration in water is increased by atmospheric-pressure plasma discharge treatment. A rod-to-water electrode discharge treatment system using plasma discharge has been developed by our group to obtain water with a high concentration of nitrogen compounds, and this plasma-treated water improves the growth of chrysanthemum roots. However, it is difficult to apply the system to the agriculture because the amount of treated water obtained by using the system too small. In this study, a multi-spark discharge system (MSDS) equipped multiple spark plugs is presented to obtain a large amount of plasma-treated water. The MSDS consisted of inexpensive parts in order to reduce the system introduction cost for agriculture. To suppress the temperature increase of the spark plugs, the 9 spark plugs were divided into 3 groups, which were discharged in order. The plasma-treated water with a NO3- concentration of 50 mg/L was prepared using the MSDS for 90 min, and the treatment efficiency was about 6 times higher than that of our previous system. It was confirmed that the NO2-, O3, and H2O2 concentrations in the water were also increased by treating the water using the MSDS.

  13. Solar Powered Automated Pipe Water Management System, Water Footprint and Carbon Footprint in Soybean Production

    Science.gov (United States)

    Satyanto, K. S.; Abang, Z. E.; Arif, C.; Yanuar, J. P. M.

    2018-05-01

    An automatic water management system for agriculture land was developed based on mini PC as controller to manage irrigation and drainage. The system was integrated with perforated pipe network installed below the soil surface to enable water flow in and out through the network, and so water table of the land can be set at a certain level. The system was operated by using solar power electricity supply to power up water level and soil moisture sensors, Raspberry Pi controller and motorized valve actuator. This study aims to implement the system in controlling water level at a soybean production land, and further to observe water footprint and carbon footprint contribution of the soybean production process with application of the automated system. The water level of the field can be controlled around 19 cm from the base. Crop water requirement was calculated using Penman-Monteith approach, with the productivity of soybean 3.57t/ha, total water footprint in soybean production is 872.01 m3/t. Carbon footprint was calculated due to the use of solar power electric supply system and during the soybean production emission was estimated equal to 1.85 kg of CO2.

  14. Performance of Control System Using Microcontroller for Sea Water Circulation

    Science.gov (United States)

    Indriani, A.; Witanto, Y.; Pratama, A. S.; Supriyadi; Hendra; Tanjung, A.

    2018-02-01

    Now a day control system is very important rule for any process. Control system have been used in the automatic system. Automatic system can be seen in the industrial filed, mechanical field, electrical field and etc. In industrial and mechanical field, control system are used for control of motion component such as motor, conveyor, machine, control of process made of product, control of system and soon. In electrical field, control system can met for control of electrical system as equipment or part electrical like fan, rice cooker, refrigerator, air conditioner and etc. Control system are used for control of temperature and circulation gas, air and water. Control system of temperature and circulation of water also can be used for fisher community. Control system can be create by using microcontroller, PLC and other automatic program [1][2]. In this paper we will focus on the close loop system by using microcontroller Arduino Mega to control of temperature and circulation of sea water for fisher community. Performance control system is influenced by control equipment, sensor sensitivity, test condition, environment and others. The temperature sensor is measured using the DS18S20 and the sea water clarity sensor for circulation indicator with turbidity sensor. From the test results indicated that this control system can circulate sea water and maintain the temperature and clarity of seawater in a short time.

  15. Performance of chromatographic systems to model soil-water sorption.

    Science.gov (United States)

    Hidalgo-Rodríguez, Marta; Fuguet, Elisabet; Ràfols, Clara; Rosés, Martí

    2012-08-24

    A systematic approach for evaluating the goodness of chromatographic systems to model the sorption of neutral organic compounds by soil from water is presented in this work. It is based on the examination of the three sources of error that determine the overall variance obtained when soil-water partition coefficients are correlated against chromatographic retention factors: the variance of the soil-water sorption data, the variance of the chromatographic data, and the variance attributed to the dissimilarity between the two systems. These contributions of variance are easily predicted through the characterization of the systems by the solvation parameter model. According to this method, several chromatographic systems besides the reference octanol-water partition system have been selected to test their performance in the emulation of soil-water sorption. The results from the experimental correlations agree with the predicted variances. The high-performance liquid chromatography system based on an immobilized artificial membrane and the micellar electrokinetic chromatography systems of sodium dodecylsulfate and sodium taurocholate provide the most precise correlation models. They have shown to predict well soil-water sorption coefficients of several tested herbicides. Octanol-water partitions and high-performance liquid chromatography measurements using C18 columns are less suited for the estimation of soil-water partition coefficients. Copyright © 2012 Elsevier B.V. All rights reserved.

  16. Advanced treatment and reuse system developed for oilfield process water

    Energy Technology Data Exchange (ETDEWEB)

    Conroy, Kevin

    2011-01-15

    An innovative plant to treat oilfield produced wastewater is being constructed in Trinidad and Tobago following recent regulations and industrial water supply challenges. The 4,100m3/day treatment system, developed by Golder Associates, will produce water for industrial reuse and effluent that meets new regulations. The treatment stages include: oil-water separation by gravity, equalization with a two-day capacity basin, dissolved air flotation, cooling, biotreatment/settling with immobilized cell bioreactors (ICB) technology, prefiltration/reverse osmosis and effluent storage/transfer. This advanced system will provide several important benefits including the elimination of inland discharge of minimally-treated water and the reduction of environmental and public health concerns. In addition, it will provide a new source of industrial water, resulting in a decrease in demand for fresh water. The success of this plant could lead to additional facilities in other oil field locations, expanding economic and environmental benefits of water reuse.

  17. Mediated water electrolysis in biphasic systems.

    Science.gov (United States)

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

    2017-08-30

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

  18. Developing the Water Supply System for Travel to Mars

    Science.gov (United States)

    Jones, Harry W.; Fisher, John W.; Delzeit, Lance D.; Flynn, Michael T.; Kliss, Mark H.

    2016-01-01

    What water supply method should be used on a trip to Mars? Two alternate approaches are using fuel cell and stored water, as was done for short missions such as Apollo and the Space Shuttle, or recycling most of the water, as on long missions including the International Space Station (ISS). Stored water is inexpensive for brief missions but its launch mass and cost become very large for long missions. Recycling systems have much lower total mass and cost for long missions, but they have high development cost and are more expensive to operate than storage. A Mars transit mission would have an intermediate duration of about 450 days out and back. Since Mars transit is about ten times longer than a brief mission but probably less than one-tenth as long as ISS, it is not clear if stored or recycled water would be best. Recycling system design is complicated because water is used for different purposes, drinking, food preparation, washing, and flushing the urinal, and because wastewater has different forms, humidity condensate, dirty wash water, and urine and flush water. The uses have different requirements and the wastewater resources have different contaminants and processing requirements. The most cost-effective water supply system may recycle some wastewater sources and also provide safety reserve water from storage. Different water supply technologies are compared using mass, cost, reliability, and other factors.

  19. Approach to the health-risk management on municipal reclaimed water reused in landscape water system

    Science.gov (United States)

    Liu, X.; Li, J.; Liu, W.

    2008-12-01

    Water pollution and water heavily shortage are both main environmental conflicts in China. Reclaimed water reuse is an important approach to lessen water pollution and solve the water shortage crisis in the city. The heath risk of reclaimed water has become the focus of the public. It is impending to evaluate the health risk of reclaimed water with risk assessment technique. Considering the ways of the reclaimed water reused, it is studied that health risk produced by toxic pollutants and pathogenic microbes in the processes of reclaimed water reused in landscape water system. The pathogenic microbes monitoring techniques in wastewater and reclaimed water are discussed and the hygienic indicators, risk assessment methods, concentration limitations of pathogenic microbes for various reclaimed water uses are studied. The principle of health risk assessment is used to research the exposure level and the health risk of concerned people in a wastewater reuse project where the reclaimed water is applied for green area irrigation in a public park in Beijing. The exposure assessment method and model of various reclaimed water uses are built combining with Beijing reclaimed water project. Firstly the daily ingesting dose and lifetime average daily dose(LADD) of exposure people are provided via field work and monitoring analysis, which could be used in health risk assessment as quantitative reference. The result shows that the main risk comes from the pathology pollutants, the toxic pollutants, the eutrophication pollutants, pathogenic microbes and the secondary pollutants when municipal wastewater is reclaimed for landscape water. The major water quality limited should include pathogenic microbes, toxic pollutants, and heavy metals. Keywords: municipal wastewater, reclaimed water, landscape water, health risk

  20. Design of aquaponics water monitoring system using Arduino microcontroller

    Science.gov (United States)

    Murad, S. A. Z.; Harun, A.; Mohyar, S. N.; Sapawi, R.; Ten, S. Y.

    2017-09-01

    This paper describes the design of aquaponics water monitoring system using Arduino microcontroller. Arduino Development Environment (IDE) software is used to develop a program for the microcontroller to communicate with multiple sensors and other hardware. The circuit of pH sensor, temperature sensor, water sensor, servo, liquid crystal displays (LCD), peristaltic pump, solar and Global System for Mobile communication (GSM) are constructed and connected to the system. The system powered by a rechargeable battery using solar energy. When the results of pH, temperature and water sensor are out of range, a notification message will be sent to a mobile phone through GSM. If the pH of water is out of range, peristaltic pump is automatic on to maintain back the pH value of water. The water sensor is fixed in the siphon outlet water flow to detect water flow from grow bed to the fish tank. In addition, servo is used to auto feeding the fish for every 12 hours. Meanwhile, the LCD is indicated the pH, temperature, siphon outlet water flow and remaining time for the next feeding cycle. The pH and temperature of water are set in the ranges of 6 to 7 and 25 °C to 30 °C, respectively.