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Sample records for polarizable water force

  1. Polarizable water model for the coarse-grained MARTINI force field.

    Directory of Open Access Journals (Sweden)

    Semen O Yesylevskyy

    2010-06-01

    Full Text Available Coarse-grained (CG simulations have become an essential tool to study a large variety of biomolecular processes, exploring temporal and spatial scales inaccessible to traditional models of atomistic resolution. One of the major simplifications of CG models is the representation of the solvent, which is either implicit or modeled explicitly as a van der Waals particle. The effect of polarization, and thus a proper screening of interactions depending on the local environment, is absent. Given the important role of water as a ubiquitous solvent in biological systems, its treatment is crucial to the properties derived from simulation studies. Here, we parameterize a polarizable coarse-grained water model to be used in combination with the CG MARTINI force field. Using a three-bead model to represent four water molecules, we show that the orientational polarizability of real water can be effectively accounted for. This has the consequence that the dielectric screening of bulk water is reproduced. At the same time, we parameterized our new water model such that bulk water density and oil/water partitioning data remain at the same level of accuracy as for the standard MARTINI force field. We apply the new model to two cases for which current CG force fields are inadequate. First, we address the transport of ions across a lipid membrane. The computed potential of mean force shows that the ions now naturally feel the change in dielectric medium when moving from the high dielectric aqueous phase toward the low dielectric membrane interior. In the second application we consider the electroporation process of both an oil slab and a lipid bilayer. The electrostatic field drives the formation of water filled pores in both cases, following a similar mechanism as seen with atomistically detailed models.

  2. Quantum Gravitational Force Between Polarizable Objects

    Science.gov (United States)

    Ford, L. H.; Hertzberg, Mark P.; Karouby, J.

    2016-04-01

    Since general relativity is a consistent low energy effective field theory, it is possible to compute quantum corrections to classical forces. Here we compute a quantum correction to the gravitational potential between a pair of polarizable objects. We study two distant bodies and compute a quantum force from their induced quadrupole moments due to two-graviton exchange. The effect is in close analogy to the Casimir-Polder and London-van der Waals forces between a pair of atoms from their induced dipole moments due to two photon exchange. The new effect is computed from the shift in vacuum energy of metric fluctuations due to the polarizability of the objects. We compute the potential energy at arbitrary distances compared to the wavelengths in the system, including the far and near regimes. In the far distance, or retarded, regime, the potential energy takes on a particularly simple form: V (r )=-3987 ℏc G2α1 Sα2 S/(4 π r11) , where α1 S , α2 S are the static gravitational quadrupole polarizabilities of each object. We provide estimates of this effect.

  3. Accounting for electronic polarization in non-polarizable force fields.

    Science.gov (United States)

    Leontyev, Igor; Stuchebrukhov, Alexei

    2011-02-21

    The issues of electronic polarizability in molecular dynamics simulations are discussed. We argue that the charges of ionized groups in proteins, and charges of ions in conventional non-polarizable force fields such as CHARMM, AMBER, GROMOS, etc should be scaled by a factor about 0.7. Our model explains why a neglect of electronic solvation energy, which typically amounts to about a half of total solvation energy, in non-polarizable simulations with un-scaled charges can produce a correct result; however, the correct solvation energy of ions does not guarantee the correctness of ion-ion pair interactions in many non-polarizable simulations. The inclusion of electronic screening for charged moieties is shown to result in significant changes in protein dynamics and can give rise to new qualitative results compared with the traditional non-polarizable force field simulations. The model also explains the striking difference between the value of water dipole μ∼ 3D reported in recent ab initio and experimental studies with the value μ(eff)∼ 2.3D typically used in the empirical potentials, such as TIP3P or SPC/E. It is shown that the effective dipole of water can be understood as a scaled value μ(eff) = μ/√ε(el), where ε(el) = 1.78 is the electronic (high-frequency) dielectric constant of water. This simple 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.

  4. AUTOMATED FORCE FIELD PARAMETERIZATION FOR NON-POLARIZABLE AND POLARIZABLE ATOMIC MODELS BASED ONAB INITIOTARGET DATA.

    Science.gov (United States)

    Huang, Lei; Roux, Benoît

    2013-08-13

    Classical molecular dynamics (MD) simulations based on atomistic models are increasingly used to study a wide range of biological systems. A prerequisite for meaningful results from such simulations is an accurate molecular mechanical force field. Most biomolecular simulations are currently based on the widely used AMBER and CHARMM force fields, which were parameterized and optimized to cover a small set of basic compounds corresponding to the natural amino acids and nucleic acid bases. Atomic models of additional compounds are commonly generated by analogy to the parameter set of a given force field. While this procedure yields models that are internally consistent, the accuracy of the resulting models can be limited. In this work, we propose a method, General Automated Atomic Model Parameterization (GAAMP), for generating automatically the parameters of atomic models of small molecules using the results from ab initio quantum mechanical (QM) calculations as target data. Force fields that were previously developed for a wide range of model compounds serve as initial guess, although any of the final parameter can be optimized. The electrostatic parameters (partial charges, polarizabilities and shielding) are optimized on the basis of QM electrostatic potential (ESP) and, if applicable, the interaction energies between the compound and water molecules. The soft dihedrals are automatically identified and parameterized by targeting QM dihedral scans as well as the energies of stable conformers. To validate the approach, the solvation free energy is calculated for more than 200 small molecules and MD simulations of 3 different proteins are carried out.

  5. 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.

  6. 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.

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

    Science.gov (United States)

    Laury, Marie L; Wang, Lee-Ping; Pande, Vijay S; Head-Gordon, Teresa; Ponder, Jay W

    2015-07-23

    A set of improved parameters for the AMOEBA polarizable atomic multipole water model is developed. An automated procedure, ForceBalance, is used to adjust model parameters to enforce agreement with ab initio-derived results for water clusters and experimental 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 AMOEBA14 model accurately predicts the temperature of maximum density and qualitatively matches the experimental density curve across temperatures from 249 to 373 K. Excellent agreement is observed for the AMOEBA14 model in comparison to experimental properties as a function of temperature, including the second 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 2-20 water molecules, the AMOEBA14 model yields results similar to 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.

  8. Polarizable Empirical Force Field for Halogen-Containing Compounds Based on the Classical Drude Oscillator.

    Science.gov (United States)

    Lin, Fang-Yu; MacKerell, Alexander D

    2018-02-13

    The quality of the force field is crucial to ensure the accuracy of simulations used in molecular modeling, including computer-aided drug design (CADD). To perform more accurate modeling and simulations of halogenated molecules, in this study the polarizable force field based on the classical Drude oscillator model was extended to both aliphatic and aromatic systems using halogenated ethane and benzene model compounds for the halogens F, Cl, Br, and I. The force field parameters were optimized targeting quantum mechanical dipole moments, water interactions, and molecular polarizabilities as well as experimental observables, including enthalpies of vaporization, molecular volumes, hydration free energies, and dielectric constants. The developed halogenated polarizable force field is capable of reproducing QM relative energies and geometries of both halogen bonds and halogen-hydrogen bond donor interactions at an unprecedented level due to the inclusion of a virtual particle and anisotropic atomic polarizability on the halogen and, notably, the inclusion of Lennard-Jones parameters on the halogen Drude particle. The model was validated on the basis of its ability to accurately reproduce pure solvent properties for halogenated naphthalenes and alkanes, including species analogous to those used as refrigerants. Accordingly, it is anticipated that the model will be applicable for the study of halogenated derivatives in CADD as well as in other chemical and biophysical studies.

  9. A Polarizable Atomic Multipole-Based Force Field for Molecular Dynamics Simulations of Anionic Lipids.

    Science.gov (United States)

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

    2017-12-31

    In all of the classical force fields, electrostatic interaction is simply treated and explicit electronic polarizability is neglected. The condensed-phase polarization, relative to the gas-phase charge distributions, is commonly accounted for in an average way by increasing the atomic charges, which remain fixed throughout simulations. Based on the lipid polarizable force field DMPC and following the same framework as Atomic Multipole Optimized Energetics for BiomoleculAr (AMOEBA) simulation, the present effort expands the force field to new anionic lipid models, in which the new lipids contain DMPG and POPS. The parameters are compatible with the AMOEBA force field, which includes water, ions, proteins, etc. The charge distribution of each atom is represented by the permanent atomic monopole, dipole and quadrupole moments, which are derived from the ab initio gas phase calculations. Many-body polarization including the inter- and intramolecular polarization is modeled in a consistent manner with distributed atomic polarizabilities. Molecular dynamics simulations of the two aqueous DMPG and POPS membrane bilayer systems, consisting of 72 lipids with water molecules, were then carried out to validate the force field parameters. Membrane width, area per lipid, volume per lipid, deuterium order parameters, electron density profile, electrostatic potential difference between the center of the bilayer and water are all calculated, and compared with limited experimental data.

  10. Drude polarizable force field for aliphatic ketones and aldehydes, and their associated acyclic carbohydrates

    Science.gov (United States)

    Small, Meagan C.; Aytenfisu, Asaminew H.; Lin, Fang-Yu; He, Xibing; MacKerell, Alexander D.

    2017-04-01

    The majority of computer simulations exploring biomolecular function employ Class I additive force fields (FF), which do not treat polarization explicitly. Accordingly, much effort has been made into developing models that go beyond the additive approximation. Development and optimization of the Drude polarizable FF has yielded parameters for selected lipids, proteins, DNA and a limited number of carbohydrates. The work presented here details parametrization of aliphatic aldehydes and ketones (viz. acetaldehyde, propionaldehyde, butaryaldehyde, isobutaryaldehyde, acetone, and butanone) as well as their associated acyclic sugars ( d-allose and d-psicose). LJ parameters are optimized targeting experimental heats of vaporization and molecular volumes, while the electrostatic parameters are optimized targeting QM water interactions, dipole moments, and molecular polarizabilities. Bonded parameters are targeted to both QM and crystal survey values, with the models for ketones and aldehydes shown to be in good agreement with QM and experimental target data. The reported heats of vaporization and molecular volumes represent a compromise between the studied model compounds. Simulations of the model compounds show an increase in the magnitude and the fluctuations of the dipole moments in moving from gas phase to condensed phases, which is a phenomenon that the additive FF is intrinsically unable to reproduce. The result is a polarizable model for aliphatic ketones and aldehydes including the acyclic sugars d-allose and d-psicose, thereby extending the available biomolecules in the Drude polarizable FF.

  11. Solvation structure and dynamics of Ni{sup 2+}(aq) from a polarizable force field

    Energy Technology Data Exchange (ETDEWEB)

    Mareš, Jiří, E-mail: jiri.mares@oulu.fi; Vaara, Juha

    2014-10-31

    Highlights: • We parameterize the Ni{sup 2+} ion within the AMOEBA polarizable forcefield. • Besides vdW parameters, we fit also polarizability, Thole damping and charge. • We use an empirical adjustment to account for the transition into condensed phase. • Very good structural and dynamical properties of Ni{sup 2+}(aq) are demonstrated. - Abstract: An aqueous solution of Ni{sup 2+} has often been used as a prototypic transition-metal system for experimental and theoretical studies in nuclear and electron-spin magnetic resonance (NMR and ESR). Molecular dynamics (MD) simulation of Ni{sup 2+}(aq) has been a part of many of these studies. As a transition metal complex, its MD simulation is particularly difficult using common force fields. In this work, we parameterize the Ni{sup 2+} ion for a simulation of the aqueous solution within the modern polarizable force field AMOEBA. We show that a successful parameterization is possible for this specific case when releasing the physical interpretation of the electrostatic and polarization parameters of the force field. In doing so, particularly the Thole damping parameter and also the ion charge and polarizability were used as fitting parameters. The resulting parameterizations give in a MD simulation good structural and dynamical properties of the [Ni(H{sub 2}O){sub 6}]{sup 2+} complex, along with the expected excellent performance of AMOEBA for the water solvent. The presented parameterization is appropriate for high-accuracy simulations of both structural and dynamic properties of Ni{sup 2+}(aq). This work documents possible approaches of parameterization of a transition metal within the AMOEBA force field.

  12. United polarizable multipole water model for molecular mechanics simulation

    Energy Technology Data Exchange (ETDEWEB)

    Qi, Rui; Wang, Qiantao; Ren, Pengyu, E-mail: pren@mail.utexas.edu [Department of Biomedical Engineering, The University of Texas at Austin, Austin, Texas 78712 (United States); Wang, Lee-Ping; Pande, Vijay S. [Department of Chemistry, Stanford University, Stanford, California 94305 (United States)

    2015-07-07

    We report the development of a united AMOEBA (uAMOEBA) polarizable water model, which is computationally 3–5 times more efficient than the three-site AMOEBA03 model in molecular dynamics simulations while providing comparable accuracy for gas-phase and liquid properties. In this coarse-grained polarizable water model, both electrostatic (permanent and induced) and van der Waals representations have been reduced to a single site located at the oxygen atom. The permanent charge distribution is described via the molecular dipole and quadrupole moments and the many-body polarization via an isotropic molecular polarizability, all located at the oxygen center. Similarly, a single van der Waals interaction site is used for each water molecule. Hydrogen atoms are retained only for the purpose of defining local frames for the molecular multipole moments and intramolecular vibrational modes. The parameters have been derived based on a combination of ab initio quantum mechanical and experimental data set containing gas-phase cluster structures and energies, and liquid thermodynamic properties. For validation, additional properties including dimer interaction energy, liquid structures, self-diffusion coefficient, and shear viscosity have been evaluated. The results demonstrate good transferability from the gas to the liquid phase over a wide range of temperatures, and from nonpolar to polar environments, due to the presence of molecular polarizability. The water coordination, hydrogen-bonding structure, and dynamic properties given by uAMOEBA are similar to those derived from the all-atom AMOEBA03 model and experiments. Thus, the current model is an accurate and efficient alternative for modeling water.

  13. 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

  14. 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.

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

    Science.gov (United States)

    Schwörer, Magnus; Wichmann, Christoph; Tavan, Paul

    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. 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|mIL)...

  17. Tailored long range forces on polarizable particles by collective scattering of broadband radiation

    International Nuclear Information System (INIS)

    Holzmann, D; Ritsch, H

    2016-01-01

    Collective coherent light scattering by polarizable particles creates surprisingly strong, long range inter-particle forces originating from interference of the light scattered by different particles. While for monochromatic laser beams this interaction decays with the inverse distance, we show here that in general the effective interaction range and geometry can be controlled by the illumination bandwidth and geometry. As generic example we study the modifications inter-particle forces within a 1D chain of atoms trapped in the field of a confined optical nanofiber mode. For two particles we find short range attraction as well as optical binding at multiple distances. The range of stable distances shrinks with increasing light bandwidth and for a very large bandwidth field as e.g. blackbody radiation. We find a strongly attractive potential up to a critical distance beyond which the force gets repulsive. Including multiple scattering can even lead to the appearance of a stable configuration at a large distance. Such broadband scattering forces should be observable contributions in ultra-cold atom interferometers or atomic clocks setups. They could be studied in detail in 1D geometries with ultra-cold atoms trapped along or within an optical nanofiber. Broadband radiation force interactions might also contribute in astrophysical scenarios as illuminated cold dust clouds. (paper)

  18. 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

  19. The Ice-Vapor Interface and the Melting Point of Ice I-h for the Polarizable POL3 Water Model

    Czech Academy of Sciences Publication Activity Database

    Muchová, E.; Gladich, Ivan; Picaud, S.; Hoang, P. N. M.; Roeselová, Martina

    2011-01-01

    Roč. 115, č. 23 (2011), s. 5973-5982 ISSN 1089-5639 R&D Projects: GA ČR(CZ) GAP208/10/1724; GA MŠk LC512; GA MŠk MEB020919; GA MŠk MEB020715 Institutional research plan: CEZ:AV0Z40550506 Keywords : polarizable water force field * ice surface * melting point * ice slab Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.946, year: 2011

  20. 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 2 O 3 and Na 2 O, have been used to simulate the R7T7 industrial nuclear glass (a 30 oxides glass). The inclusion of La 2 O 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 2 O 3 -Na 2 O and SiO 2 -B 2 O 3 -Na 2 O-La 2 O 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

  1. Molecular dynamics simulations of the d(CCAACGTTGG)2 decamer in crystal environment: comparison of atom-centered charge, extra-point and polarizable force fields.

    Science.gov (United States)

    Baucom, Jason; Transue, Thomas; Fuentes-Cabrera, Miguel; Krahn, Joseph; Darden, Thomas; Sagui, Celeste

    2004-03-01

    Molecular dynamics simulations of the DNA duplex d(CCAACGTTGG)2 were used to study the relationship between DNA sequence and structure. Three different force fields were used: a traditional description based on atomic point charges, a polarizable force field and an ``extra-point" force field (with additional charges on extra-nuclear sites). It is found that in crystal environment all the force fields reproduce fairly well the sequence-dependent features of the experimental structure. The polarizable force fields, however, outperforms the other two, pointing out to the need of the inclusion of polarization for accurate descriptions of DNA.

  2. Domain nucleation in the contact layer at an interface of water and a polarizable substrate

    Science.gov (United States)

    Shevkunov, S. V.

    2013-10-01

    The growth of a molecular water film on the basic plane of a silver iodide monocrystal is studied through computer simulation. Decomposition into domains with spontaneous polarization is observed in the contact layer of the film at the interface with the substrate. The formation of domains is found to be sharply enhanced on a model substrate with the double polarizability of iodine ions; heteropolarization interactions caused by the formation of domain structures increase the film's coupling with the substrate. It is demonstrated that the vapor pressure needed for molecular film growth is reduced appreciably via heteropolarization interactions.

  3. 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.

  4. Molecular dynamics study of response of liquid N,N-dimethylformamide to externally applied electric field using a polarizable force field

    Energy Technology Data Exchange (ETDEWEB)

    Gao, Weimin; Niu, Haitao; Lin, Tong; Wang, Xungai; Kong, Lingxue [Institute for Frontier Materials, Deakin University, Waurn Ponds VIC 3216 (Australia)

    2014-01-28

    The behavior of Liquid N,N-dimethylformamide subjected to a wide range of externally applied electric fields (from 0.001 V/nm to 1 V/nm) has been investigated through molecular dynamics simulation. To approach the objective the AMOEBA polarizable force field was extended to include the interaction of the external electric field with atomic partial charges and the contribution to the atomic polarization. The simulation results were evaluated with quantum mechanical calculations. The results from the present force field for the liquid at normal conditions were compared with the experimental and molecular dynamics results with non-polarizable and other polarizable force fields. The uniform external electric fields of higher than 0.01 V/nm have a significant effect on the structure of the liquid, which exhibits a variation in numerous properties, including molecular polarization, local cluster structure, rotation, alignment, energetics, and bulk thermodynamic and structural properties.

  5. Molecular dynamics simulations of nonpolarizable inorganic salt solution interfaces: NaCl, NaBr, and NaI in transferable intermolecular potential 4-point with charge dependent polarizability (TIP4P-QDP) water

    Science.gov (United States)

    Bauer, Brad A.; Patel, Sandeep

    2010-01-01

    calculations of the condensed-phase polarizability reduction in liquid water, the present simulations highlight the role of water polarizability in inducing water molecular dipole moments parallel to the interface normal (and within the interfacial region) so as to favorably oppose the macrodipole generated by the separation of anion and cation charge. Since the TIP4P-QDP water polarizability approaches that of the experimental vapor phase value for water, the present results suggest a fundamental role of solvent polarizability in accommodating the large spatial dipole generated by the separation of ion charges. The present results draw further attention to the question of what exact value of condensed phase water polarizability to incorporate in classical polarizable water force fields.

  6. 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

  7. 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.

  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. Evaluating excited state atomic polarizabilities of chromophores.

    Science.gov (United States)

    Heid, Esther; Hunt, Patricia A; Schröder, Christian

    2018-03-28

    Ground and excited state dipoles and polarizabilities of the chromophores N-methyl-6-oxyquinolinium betaine (MQ) and coumarin 153 (C153) in solution have been evaluated using time-dependent density functional theory (TD-DFT). A method for determining the atomic polarizabilities has been developed; the molecular dipole has been decomposed into atomic charge transfer and polarizability terms, and variation in the presence of an electric field has been used to evaluate atomic polarizabilities. On excitation, MQ undergoes very site-specific changes in polarizability while C153 shows significantly less variation. We also conclude that MQ cannot be adequately described by standard atomic polarizabilities based on atomic number and hybridization state. Changes in the molecular polarizability of MQ (on excitation) are not representative of the local site-specific changes in atomic polarizability, thus the overall molecular polarizability ratio does not provide a good approximation for local atom-specific polarizability changes on excitation. Accurate excited state force fields are needed for computer simulation of solvation dynamics. The chromophores considered in this study are often used as molecular probes. The methods and data reported here can be used for the construction of polarizable ground and excited state force fields. Atomic and molecular polarizabilities (ground and excited states) have been evaluated over a range of functionals and basis sets. Different mechanisms for including solvation effects have been examined; using a polarizable continuum model, explicit solvation and via sampling of clusters extracted from a MD simulation. A range of different solvents have also been considered.

  10. Polarizability of DNA Block Copolymer Nanoparticles Observed by Electrostatic Force Microscopy

    NARCIS (Netherlands)

    Sowwan, Mukhles; Faroun, Maryam; Mentovich, Elad; Ibrahim, Imad; Haboush, Shayma; Alemdaroglu, Fikri Emrah; Kwak, Minseok; Richter, Shachar; Herrmann, Andreas

    2010-01-01

    In this study, DNA block copolymer (DBC) micelles with a polystyrene (PS) core and a single-stranded (ss) DNA shell were doped with ferrocene (Fc) molecules. Tapping mode atomic force microscopy (AFM) was used to study the morphology of the doped and undoped block copolymer aggregates. We show that

  11. Frequency-dependent local field factors in dielectric liquids by a polarizable force field and molecular dynamics simulations

    International Nuclear Information System (INIS)

    Davari, Nazanin; Haghdani, Shokouh; Åstrand, Per-Olof

    2015-01-01

    A force field model for calculating local field factors, i.e. the linear response of the local electric field for example at a nucleus in a molecule with respect to an applied electric field, is discussed. It is based on a combined charge-transfer and point-dipole interaction model for the polarizability, and thereby it includes two physically distinct terms for describing electronic polarization: changes in atomic charges arising from transfer of charge between the atoms and atomic induced dipole moments. A time dependence is included both for the atomic charges and the atomic dipole moments and if they are assumed to oscillate with the same frequency as the applied electric field, a model for frequency-dependent properties are obtained. Furthermore, if a life-time of excited states are included, a model for the complex frequency-dependent polariability is obtained including also information about excited states and the absorption spectrum. We thus present a model for the frequency-dependent local field factors through the first molecular excitation energy. It is combined with molecular dynamics simulations of liquids where a large set of configurations are sampled and for which local field factors are calculated. We are normally not interested in the average of the local field factor but rather in configurations where it is as high as possible. In electrical insulation, we would like to avoid high local field factors to reduce the risk for electrical breakdown, whereas for example in surface-enhanced Raman spectroscopy, high local field factors are desired to give dramatically increased intensities

  12. Water density and polarizability deduced from the refractive index determined by interferometric measurements up to 250 MPa.

    Science.gov (United States)

    Weiss, L; Tazibt, A; Tidu, A; Aillerie, M

    2012-03-28

    The refractive index of water is precisely determined in the visible light range as a function of the pressure until 250 MPa by means of a new measurement device that uses a special pipe tee included in an interferometer set. This technique allows revisiting the Bradley-Tait and Sellmeier equations to make them dependent on the wavelength and the pressure, respectively. The Bradley-Tait equation for the pressure dependence of the water refractive index is completed by a wavelength-dependent factor. Also, in the considered pressure and wavelength ranges, it is shown that the Sellmeier coefficients can be straightforwardly linked to the pressure, allowing the determination of the refractive index of water for either any wavelength or pressure. A new simple model allows the determination of the density of water as a function of the measured refractive index. Finally, the polarizability of water as function of pressure and wavelength is calculated by means of the Lorentz-Lorenz equation.

  13. 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.

  14. Structural study of Na2O-B2O3-SiO2 glasses from molecular simulations using a polarizable force field

    Science.gov (United States)

    Pacaud, Fabien; Delaye, Jean-Marc; Charpentier, Thibault; Cormier, Laurent; Salanne, Mathieu

    2017-10-01

    Sodium borosilicate glasses Na2O-B2O3-SiO2 (NBS) are complex systems from a structural point of view. Three main building units are present: tetrahedral SiO4 and BO4 (BIV) and triangular BO3 (BIII). One of the salient features of these compounds is the change of the BIII/BIV ratio with the alkali concentration, which is very difficult to capture in force fields-based molecular dynamics simulations. In this work, we develop a polarizable force field that is able to reproduce the boron coordination and more generally the structure of several NBS systems in the glass and in the melt. The parameters of the potential are fitted from density functional theory calculations only, in contrast with the existing empirical potentials for NBS systems. This ensures a strong improvement on the transferability of the parameters from one composition to another. Using this new force field, the structure of NBS systems is validated against neutron diffraction and nuclear magnetic resonance experiments. A special focus is given to the distribution of BIII/BIV with respect to the composition and the temperature.

  15. GROMOS polarizable charge-on-spring models for liquid urea: COS/U and COS/U2.

    Science.gov (United States)

    Lin, Zhixiong; Bachmann, Stephan J; van Gunsteren, Wilfred F

    2015-03-07

    Two one-site polarizable urea models, COS/U and COS/U2, based on the charge-on-spring model are proposed. The models are parametrized against thermodynamic properties of urea-water mixtures in combination with the polarizable COS/G2 and COS/D2 models for liquid water, respectively, and have the same functional form of the inter-atomic interaction function and are based on the same parameter calibration procedure and type of experimental data as used to develop the GROMOS biomolecular force field. Thermodynamic, dielectric, and dynamic properties of urea-water mixtures simulated using the polarizable models are closer to experimental data than using the non-polarizable models. The COS/U and COS/U2 models may be used in biomolecular simulations of protein denaturation.

  16. 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

  17. 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

  18. Quantum mechanical force field for water with explicit electronic polarization.

    Science.gov (United States)

    Han, Jaebeom; Mazack, Michael J M; Zhang, Peng; Truhlar, Donald G; Gao, Jiali

    2013-08-07

    A quantum mechanical force field (QMFF) for water is described. Unlike traditional approaches that use quantum mechanical results and experimental data to parameterize empirical potential energy functions, the present QMFF uses a quantum mechanical framework to represent intramolecular and intermolecular interactions in an entire condensed-phase system. In particular, the internal energy terms used in molecular mechanics are replaced by a quantum mechanical formalism that naturally includes electronic polarization due to intermolecular interactions and its effects on the force constants of the intramolecular force field. As a quantum mechanical force field, both intermolecular interactions and the Hamiltonian describing the individual molecular fragments can be parameterized to strive for accuracy and computational efficiency. In this work, we introduce a polarizable molecular orbital model Hamiltonian for water and for oxygen- and hydrogen-containing compounds, whereas the electrostatic potential responsible for intermolecular interactions in the liquid and in solution is modeled by a three-point charge representation that realistically reproduces the total molecular dipole moment and the local hybridization contributions. The present QMFF for water, which is called the XP3P (explicit polarization with three-point-charge potential) model, is suitable for modeling both gas-phase clusters and liquid water. The paper demonstrates the performance of the XP3P model for water and proton clusters and the properties of the pure liquid from about 900 × 10(6) self-consistent-field calculations on a periodic system consisting of 267 water molecules. The unusual dipole derivative behavior of water, which is incorrectly modeled in molecular mechanics, is naturally reproduced as a result of an electronic structural treatment of chemical bonding by XP3P. We anticipate that the XP3P model will be useful for studying proton transport in solution and solid phases as well as across

  19. QM/MM based fitting of atomic polarizabilities for use in condensed-phase biomolecular simulation

    NARCIS (Netherlands)

    Vosmeer, C.R.; Rustenburg, A.S.; Rice, J.E.; Horn, H.W.; Swope, W.C.; Geerke, D.P.

    2012-01-01

    Accounting for electronic polarization effects in biomolecular simulation (by using a polarizable force field) can increase the accuracy of simulation results. However, the use of gas-phase estimates of atomic polarizabilities α

  20. Molecule-specific determination of atomic polarizabilities with the polarizable atomic multipole model.

    Science.gov (United States)

    Woo Kim, Hyun; Rhee, Young Min

    2012-07-30

    Recently, many polarizable force fields have been devised to describe induction effects between molecules. In popular polarizable models based on induced dipole moments, atomic polarizabilities are the essential parameters and should be derived carefully. Here, we present a parameterization scheme for atomic polarizabilities using a minimization target function containing both molecular and atomic information. The main idea is to adopt reference data only from quantum chemical calculations, to perform atomic polarizability parameterizations even when relevant experimental data are scarce as in the case of electronically excited molecules. Specifically, our scheme assigns the atomic polarizabilities of any given molecule in such a way that its molecular polarizability tensor is well reproduced. We show that our scheme successfully works for various molecules in mimicking dipole responses not only in ground states but also in valence excited states. The electrostatic potential around a molecule with an externally perturbing nearby charge also exhibits a near-quantitative agreement with the reference data from quantum chemical calculations. The limitation of the model with isotropic atoms is also discussed to examine the scope of its applicability. Copyright © 2012 Wiley Periodicals, Inc.

  1. 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

    is underlined for the description of larger assemblies of lipids, that is, membranes. In conclusion, we find that specially developed polarizable parameters are needed for embedding calculations in membranes, while common non-polarizable point-charge force fields usually perform well enough for structural...

  2. Polarizable Water Model for the Coarse-Grained MARTINI Force Field

    NARCIS (Netherlands)

    Yesylevskyy, Semen O.; Schafer, Lars V.; Sengupta, Durba; Marrink, Siewert J.

    Coarse-grained (CG) simulations have become an essential tool to study a large variety of biomolecular processes, exploring temporal and spatial scales inaccessible to traditional models of atomistic resolution. One of the major simplifications of CG models is the representation of the solvent,

  3. Interfacial Structural Transition in Hydration Shells of a Polarizable Solute.

    Science.gov (United States)

    Dinpajooh, Mohammadhasan; Matyushov, Dmitry V

    2015-05-22

    Electrostatics of polar solvation is typically described by harmonic free energy functionals. Polarizability contributes a negative polarization term that can make the harmonic free energy negative. The harmonic truncation fails in this regime. Simulations of polarizable ideal dipoles in water show that water's susceptibility passes through a maximum in the range of polarizabilities zeroing the harmonic term out. The microscopic origin of the nonmonotonic behavior is an interfacial structural transition involving the density collapse of the first hydration layer and enhanced number of dangling OH bonds.

  4. 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

  5. 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.

  6. 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....

  7. On the use of pseudostates to calculate molecular polarizabilities

    Energy Technology Data Exchange (ETDEWEB)

    Jones, Marc; Tennyson, Jonathan [Department of Physics and Astronomy, University College London, Gower St, London WC1E 6BT (United Kingdom)

    2010-02-28

    The polarizability of a molecule is an intrinsic property which is important for a large variety of problems. However, determining reliable values for these polarizabilities is not straightforward: for instance the standard sum over states formulation of the problem does not converge because of the need to include not only many excited states but also to allow for contributions from the continuum. Here a formulation of this technique is given which uses pseudostates to allow for physical and continuum states otherwise omitted from the expansion. The pseudostates are represented by even-tempered expansions of Gaussian-type orbitals at the molecular centre-of-mass. The method is tested for LiH, Li{sub 2}, water and CO molecules. For LiH and CO, calculations for the polarizability of low-lying excited states are presented including that for the A {sup 3}PI state of CO, whose polarizability appears not to have been previously determined. It is suggested that the use of pseudostates provides a straightforward method of calculating static polarizabilities of molecules in both ground and excited electronic states. The extension of the method to the calculation of dynamic polarizabilities is discussed.

  8. Radiation damping of a polarizable particle

    Science.gov (United States)

    Novotny, Lukas

    2017-09-01

    A polarizable body moving in an external electromagnetic field will slow down. This effect is referred to as radiation damping and is analogous to Doppler cooling in atomic physics. Using the principles of special relativity we derive an expression for the radiation damping force and find that it solely depends on the scattered power. The cooling of the particle's center-of-mass motion is balanced by heating due to radiation pressure shot noise, giving rise to an equilibrium that depends on the ratio of the field's frequency and the particle's mass. While damping is of relativistic nature, heating has its roots in quantum mechanics.

  9. 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...

  10. Derivation of Distributed Models of Atomic Polarizability for Molecular Simulations.

    Science.gov (United States)

    Soteras, Ignacio; Curutchet, Carles; Bidon-Chanal, Axel; Dehez, François; Ángyán, János G; Orozco, Modesto; Chipot, Christophe; Luque, F Javier

    2007-11-01

    The main thrust of this investigation is the development of models of distributed atomic polarizabilities for the treatment of induction effects in molecular mechanics simulations. The models are obtained within the framework of the induced dipole theory by fitting the induction energies computed via a fast but accurate MP2/Sadlej-adjusted perturbational approach in a grid of points surrounding the molecule. Particular care is paid in the examination of the atomic quantities obtained from models of implicitly and explicitly interacting polarizabilities. Appropriateness and accuracy of the distributed models are assessed by comparing the molecular polarizabilities recovered from the models and those obtained experimentally and from MP2/Sadlej calculations. The behavior of the models is further explored by computing the polarization energy for aromatic compounds in the context of cation-π interactions and for selected neutral compounds in a TIP3P aqueous environment. The present results suggest that the computational strategy described here constitutes a very effective tool for the development of distributed models of atomic polarizabilities and can be used in the generation of new polarizable force fields.

  11. Thole's interacting polarizability model in computational chemistry practice

    NARCIS (Netherlands)

    deVries, AH; vanDuijnen, PT; Zijlstra, RWJ; Swart, M

    Thole's interacting polarizability model to calculate molecular polarizabilities from interacting atomic polarizabilities is reviewed and its major applications in computational chemistry are illustrated. The applications include prediction of molecular polarizabilities, use in classical expressions

  12. 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.

  13. Variation of the electronic dipole polarizability on the reaction path.

    Science.gov (United States)

    Jędrzejewski, Mateusz; Ordon, Piotr; Komorowski, Ludwik

    2013-10-01

    The reaction force and the electronic flux, first proposed by Toro-Labbé et al. (J Phys Chem A 103:4398, 1999) have been expressed by the existing conceptual DFT apparatus. The critical points (extremes) of the chemical potential, global hardness and softness have been identified by means of the existing and computable energy derivatives: the Hellman-Feynman force, nuclear reactivity and nuclear stiffness. Specific role of atoms at the reaction center has been unveiled by indicating an alternative method of calculation of the reaction force and the reaction electronic flux. The electron dipole polarizability on the IRC has been analyzed for the model reaction HF + CO→HCOF. The electron polarizability determined on the IRC α e (ξ) was found to be reasonably parallel to the global softness curve S(ξ). The softest state on the IRC (not TS) coincides with zero electronic flux.

  14. 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...

  15. 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.

  16. Pion Polarizability Status Report (2017)

    OpenAIRE

    Moinester, Murray

    2017-01-01

    The electric ${\\alpha}_{\\pi}$ and magnetic $\\beta_{\\pi}$ charged pion Compton polarizabilities are of fundamental interest in the low-energy sector of quantum chromodynamics (QCD).They are directly linked to the phenomenon of spontaneously broken chiral symmetry within QCD and to the dynamics of the pion-photon interaction.The combination (${\\alpha}_{\\pi}-\\beta_{\\pi}$) was measured by:(1) CERN COMPASS via radiative pion Primakoff scattering (Bremsstrahlung) in the nuclear Coulomb field, ${\\pi...

  17. 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

  18. 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 ...

  19. Forces due to surface water measured by force microscopy. Consequences for anchoring biological cells to surfaces

    International Nuclear Information System (INIS)

    Schilcher, K.

    1997-05-01

    Interaction forces in 'Scanning Force Microscopy' (SFM). Force curves revealed exponentially decaying, attractive forces between silicon tip and silicon sample in aqueous media. Replacing the silicon sample by a sheet of mica, the interaction forces had both, an attractive and a repulsive component. Addition of salts generally reduced the forces. At 500 mM salt concentration, the attractive force became quantized with a residual force value of 23 pN. The attractive force is attributed to the gain in energy of water molecules which are released from surface water into free water during tip-sample approach. This conclusion is supported by a statistical model. The repulsive force contribution in the case of mica, is caused by hydration forces due to the spatial organization of crystalline water on the mica surface. Anchoring of biological cells. Molecular resolution of cell surfaces by SFM requires cell anchoring without interference with cell physiology. For this a novel strategy, 'hydrophobic anchoring' was designed. It avoids strong attractive forces between cell and by using a flexible spacer molecule. It establishes anchoring by a lipid (bound to the spacer), which weakly interacts with the hydrophobic core of the cell membrane. The method was subjected to tests using RBL-2H3, CH0 αβ and HEK-293 cells. The strength of cell anchoring was assayed by shear forces. In all cases 'hydrophobic anchoring' via a spacer caused elective anchoring much beyond controls. Such cell anchoring was employed for the imaging of RBL-2H3 cells by SFM. Images showed considerable finer details than images of loosely adsorbed cells. With about 50 rim resolution, SFM succeeded in imaging microvilli, filopodia, single cytoskeletal fibers (microtubules, microfilaments) and vesicles. In addition, as a consequence of cell stimulation upon ionomycin treatment, lamellae formation and the appearance of secretory granules on top of them were observed which indicates the viability of anchored

  20. Classification of Simple Oxides: A Polarizability Approach

    Science.gov (United States)

    Dimitrov, Vesselin; Komatsu, Takayuki

    2002-01-01

    A simple oxide classification has been proposed on the basis of correlation between electronic polarizabilities of the ions and their binding energies determined by XPS. Three groups of oxides have been considered taking into account the values obtained on refractive-index- or energy-gap-based oxide ion polarizability, cation polarizability, optical basicity, O 1s binding energy, metal (or nonmetal) binding energy, and Yamashita-Kurosawa's interaction parameter of the oxides. The group of semicovalent predominantly acidic oxides includes BeO, B2O3, P2O5, SiO2, Al2O3, GeO2, and Ga2O3 with low oxide ion polarizability, high O 1s binding energy, low cation polarizability, high metal (or nonmetal) outermost binding energy, comparatively low optical basicity, and strong interionic interaction, leading to the formation of strong covalent bonds. Some main group oxides so-called ionic or basic such as CaO, In2O3, SnO2, and TeO2 and most transition metal oxides show relatively high oxide ion polarizability, O 1s binding energy in a very narrow medium range, high cation polarizability, and low metal (or nonmetal) binding energy. Their optical basicity varies in a narrow range and it is close to that of CaO. The group of very ionic or very basic oxides includes CdO, SrO, and BaO as well as PbO, Sb2O3, and Bi2O3, which possess very high oxide ion polarizability, low O 1s binding energy, very high cation polarizability, and very low metal (or nonmetal) binding energy. Their optical basicity is higher than that of CaO and the interionic interaction is very weak, giving rise to the formation of very ionic chemical bonds.

  1. Excited States in Solution through Polarizable Embedding

    DEFF Research Database (Denmark)

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

    2010-01-01

    We present theory and implementation of an advanced quantum mechanics/molecular mechanics (QM/MM) approach using a fully self-consistent polarizable embedding (PE) scheme. It is a polarizable layered model designed for effective yet accurate inclusion of an anisotropic medium in a quantum...... a nonequilibrium formulation of the environmental response. In our formulation of polarizable embedding we explicitly take into account the full self-consistent many-body environmental response from both ground and excited states. The PE-DFT method can be applied to any molecular system, e.g., proteins...

  2. Boiling of subcooled water in forced convection

    International Nuclear Information System (INIS)

    Ricque, R.; Siboul, R.

    1970-01-01

    As a part of a research about water cooled high magnetic field coils, an experimental study of heat transfer and pressure drop is made with the following conditions: local boiling in tubes of small diameters (2 and 4 mm), high heat fluxes (about 1000 W/cm 2 ), high coolant velocities (up to 25 meters/s), low outlet absolute pressures (below a few atmospheres). Wall temperatures are determined with a good accuracy, because very thin tubes are used and heat losses are prevented. Two regimes of boiling are observed: the establishment regime and the established boiling regime and the inception of each regime is correlated. Important delays on boiling inception are also observed. The pressure drop is measured; provided the axial temperature distribution of the fluid and the axial distributions of the wall temperatures, in other words the axial distribution of the heat transfer coefficients under boiling and non boiling conditions, at the same heat flux or the same wall temperatures, are taken in account, then total pressure drop can be correlated, but probably under certain limits of void fraction only. Using the same parameters, it seems possible to correlate the experimental values on critical heat flux obtained previously, which show very important effect of length and hydraulic diameter of the test sections. (authors) [fr

  3. Unravelling the effects of radiation forces in water.

    Science.gov (United States)

    Astrath, Nelson G C; Malacarne, Luis C; Baesso, Mauro L; Lukasievicz, Gustavo V B; Bialkowski, Stephen E

    2014-07-07

    The effect of radiation forces at the interface between dielectric materials has been a long-standing debate for over a century. Yet there has been so far only limited experimental verification in complete accordance with the theory. Here we measure the surface deformation at the air-water interface induced by continuous and pulsed laser excitation and match this to rigorous theory of radiation forces. We demonstrate that the experimental results are quantitatively described by the numerical calculations of radiation forces. The Helmholtz force is used for the surface radiation pressure. The resulting surface pressure obtained is consistent with the momentum conservation using the Minkowski momentum density expression assuming that the averaged momentum per photon is given by the Minkowski momentum. Considering the total momentum as a sum of that propagating with the electromagnetic wave and that deposited locally in the material, the Abraham momentum interpretation also appears to be appropriate.

  4. Geometry Optimization in Polarizable QM/MM Models: The Induced Dipole Formulation.

    Science.gov (United States)

    Caprasecca, Stefano; Jurinovich, Sandro; Viani, Lucas; Curutchet, Carles; Mennucci, Benedetta

    2014-04-08

    We present the mathematical derivation and the computational implementation of the analytical geometry derivatives for a polarizable QM/MM model (QM/MMPol). In the adopted QM/MMPol model, the focused part is treated at QM level of theory, while the remaining part (the environment) is described classically as a set of fixed charges and induced dipoles. The implementation is performed within the ONIOM procedure, resulting in a polarizable embedding scheme, which can be applied to solvated and embedded systems and combined with different polarizable force fields available in the literature. Two test cases characterized by strong hydrogen-bond and dipole-dipole interactions, respectively, are used to validate the method with respect to the nonpolarizable one. Finally, an application to geometry optimization of the chromophore of Rhodopsin is presented to investigate the impact of including mutual polarization between the QM and the classical parts in conjugated systems.

  5. Impact of climate forcing uncertainty and human water use on global and continental water balance components

    OpenAIRE

    Müller Schmied, Hannes; Adam, Linda; Eisner, Stephanie; Fink, Gabriel; Flörke, Martina; Kim, Hyungjun; Oki, Taikan; Portmann, Felix Theodor; Reinecke, Robert; Riedel, Claudia; Song, Qi; Zhang, Jing; Döll, Petra

    2016-01-01

    The assessment of water balance components using global hydrological models is subject to climate forcing uncertainty as well as to an increasing intensity of human water use within the 20th century. The uncertainty of five state-of-the-art climate forcings and the resulting range of cell runoff that is simulated by the global hydrological model WaterGAP is presented. On the global land surface, about 62 % of precipitation evapotranspires, whereas 38 % discharges into oceans...

  6. Parallelization of the polarizable embedding scheme for higher-order response functions

    Science.gov (United States)

    Hykkerud Steindal, Arnfinn; Magnus Haugaard Olsen, Jógvan; Frediani, Luca; Kongsted, Jacob; Ruud, Kenneth

    2012-10-01

    We present a parallel implementation of the Polarizable Embedding (PE) method, an advanced quantum mechanics/molecular mechanics (QM/MM) approach, for Hartree-Fock (PE-HF) and density functional theory (PE-DFT). The parallelization includes calculations of energies and linear, quadratic, and cubic response functions. The couplings to the QM system due to the polarizable embedding potential have been implemented using a master/slave approach. The implementation shows good scaling behaviour, demonstrated through calculations on a small (a water molecule in a bulk of water molecules) and a larger system (Green Fluorescent Protein (GFP)).

  7. 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.

  8. Measurement of the pion polarizabilities at COMPASS

    CERN Document Server

    Guskov, A V

    2006-01-01

    The electromagnetic structure of pions is probed in $\\pi\\gamma$ Compton scattering in inverse kinematics (Primakoff effect) and described by the electric ($\\alpha_{\\pi}$) and 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 theoretically predicted (under approximation of unstructured pion) cross section of Primakoff scattering and the measured cross section. The high beam intensity, good spectrometer resolution, the high rate capability, the high acceptance and possibility to use pion and muon beams, that are unique to the COMPASS experiment provide the tools to measure precisely the pion polarizabilities in the $\\pi^{-} + (A,Z)\\rightarrow\\pi^{-} + (A,Z) + \\gamma$ Primakoff reaction. This cross section is related to the cross section of Compton scattering on pion. A precise tracking system, electromagnetic and hadron calorimeters provide good conditions for...

  9. 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......). In the PDE-CC method, the smaller, but chemically important core region is described with a high-level CC method. The environment surrounding the core region can be separated into two levels of description: an inner and an outer region. The effect of the inner region on the core region is described......We present the theory and implementation of the polarizable density embedding (PDE) model in combination with coupled cluster (CC) theory (PDE-CC). This model has been implemented in the Dalton quantum chemistry program by adapting the CC code to the polarizable embedding library (PElib...

  10. Impact of climate forcing uncertainty and human water use on global and continental water balance components

    Directory of Open Access Journals (Sweden)

    H. Müller Schmied

    2016-10-01

    Full Text Available The assessment of water balance components using global hydrological models is subject to climate forcing uncertainty as well as to an increasing intensity of human water use within the 20th century. The uncertainty of five state-of-the-art climate forcings and the resulting range of cell runoff that is simulated by the global hydrological model WaterGAP is presented. On the global land surface, about 62 % of precipitation evapotranspires, whereas 38 % discharges into oceans and inland sinks. During 1971–2000, evapotranspiration due to human water use amounted to almost 1 % of precipitation, while this anthropogenic water flow increased by a factor of approximately 5 between 1901 and 2010. Deviation of estimated global discharge from the ensemble mean due to climate forcing uncertainty is approximately 4 %. Precipitation uncertainty is the most important reason for the uncertainty of discharge and evapotranspiration, followed by shortwave downward radiation. At continental levels, deviations of water balance components due to uncertain climate forcing are higher, with the highest discharge deviations occurring for river discharge in Africa (−6 to 11 % from the ensemble mean. Uncertain climate forcings also affect the estimation of irrigation water use and thus the estimated human impact of river discharge. The uncertainty range of global irrigation water consumption amounts to approximately 50 % of the global sum of water consumption in the other water use sector.

  11. 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).

  12. 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

  13. Enhancement of polarizabilities of cylinders with cylinder-slab resonances.

    Science.gov (United States)

    Xiao, Meng; Huang, Xueqin; Liu, H; Chan, C T

    2015-02-02

    If an object is very small in size compared with the wavelength of light, it does not scatter light efficiently. It is hence difficult to detect a very small object with light. We show using analytic theory as well as full wave numerical calculation that the effective polarizability of a small cylinder can be greatly enhanced by coupling it with a superlens type metamaterial slab. This kind of enhancement is not due to the individual resonance effect of the metamaterial slab, nor due to that of the object, but is caused by a collective resonant mode between the cylinder and the slab. We show that this type of particle-slab resonance which makes a small two-dimensional object much "brighter" is actually closely related to the reverse effect known in the literature as "cloaking by anomalous resonance" which can make a small cylinder undetectable. We also show that the enhancement of polarizability can lead to strongly enhanced electromagnetic forces that can be attractive or repulsive, depending on the material properties of the cylinder.

  14. 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...

  15. Ground-water contamination at Wurtsmith Air Force Base, Michigan

    Science.gov (United States)

    Stark, J.R.; Cummings, T.R.; Twenter, F.R.

    1983-01-01

    A sand and gravel aquifer of glacial origin underlies Wurtsmith Air Force Base in northeastern lower Michigan. The aquifer overlies a thick clay layer at an average depth of 65 feet. The water table is about 10 feet below land surface in the western part of the Base and about 25 feet below land surface in the eastern part. A ground-water divide cuts diagonally across the Base from northwest to southeast. South of the divide, ground water flows to the Au Sable River; north of the divide, it flows to Van Etten Creek and Van Etten Lake. Mathematical models were used to aid in calculating rates of groundwater flow. Rates range from about 0.8 feet per day in the eastern part of the Base to about 0.3 feet per day in the western part. Models also were used as an aid in making decisions regarding purging of contaminated water from the aquifer. In 1977, trichloroethylene was detected in the Air Force Base water-supply system. It had leaked from a buried storage tank near Building 43 in the southeastern part of the Base and moved northeastward under the influence of the natural ground-water gradient and the pumping of Base water-supply wells. In the most highly contaminated part of the plume, concentrations are greater than 1,000 micrograms per liter. Current purge pumping is removing some of the trichloroethylene, and seems to have arrested its eastward movement. Pumping of additional purge wells could increase the rate of removal. Trichloroethylene has also been detected in ground water in the vicinity of the Base alert apron, where a plume from an unknown source extends northeastward off Base. A smaller, less well-defined area of contamination also occurs just north of the larger plume. Trichloroethylene, identified near the waste-treatment plant, seepage lagoons, and the northern landfill area, is related to activities and operations in these areas. Dichloroethylene and trichloroethylene occur in significant quantities westward of Building 43, upgradient from the major

  16. The nonadditive intermolecular potential for water revised

    International Nuclear Information System (INIS)

    Dang, L.X.

    1992-01-01

    The results of an improved version of a nonadditive intermolecular model for water that explicitly includes the nonadditive polarization energy are reported. The original polarizable water potential model (POL1), upon which the improved version is based, was developed by Caldwell, Dang, and Kollman [J. Am. Soc. Chem. 112, 9144 (1990)]. To improve the POL1 model, we developed a new set of atomic polarizabilities that reproduce the experimental molecular polarizability for water using the atom--dipole interaction model (Applequist, Carl, and Fung [J. Am. Soc. Chem. 94, 2952 (1972)]). Using the new atomic polarizabilities, we optimized the Lennard-Jones parameters for O--O interactions to improve the model. As expected, the new model has improved the radial distribution functions and the average potential energy for liquid water as well as the density and the average total dipole moment. The model is then used to compute the binding energies of Cs + --water clusters. Without the need for three-body forces (ion--water--water interaction), the agreement between the results of molecular-dynamics simulations and experimental energies of cluster formation is very good

  17. Forced convection heat transfer to air/water vapor mixtures

    International Nuclear Information System (INIS)

    Richards, D.R.; Florschuetz, L.W.

    1986-01-01

    Heat transfer coefficients were measured using both dry air and air/water vapor mixtures in the same forced convection cooling test rig (jet array impingement configurations) with mass ratios of water vapor to air up to 0.23. The primary objective was to verify by direct experiment that selected existing methods for evaluation of viscosity and thermal conductivity of air/water vapor mixtures could be used with confidence to predict heat transfer coefficients for such mixtures using as a basis heat transfer data for dry air only. The property evaluation methods deemed most appropriate require as a basis a measured property value at one mixture composition in addition to the property values for the pure components. 20 references

  18. 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.

  19. The study of dynamic force acted on water strider leg departing from water surface

    Directory of Open Access Journals (Sweden)

    Peiyuan Sun

    2018-01-01

    Full Text Available Water-walking insects such as water striders can skate on the water surface easily with the help of the hierarchical structure on legs. Numerous theoretical and experimental studies show that the hierarchical structure would help water strider in quasi-static case such as load-bearing capacity. However, the advantage of the hierarchical structure in the dynamic stage has not been reported yet. In this paper, the function of super hydrophobicity and the hierarchical structure was investigated by measuring the adhesion force of legs departing from the water surface at different lifting speed by a dynamic force sensor. The results show that the adhesion force decreased with the increase of lifting speed from 0.02 m/s to 0.4 m/s, whose mechanic is investigated by Energy analysis. In addition, it can be found that the needle shape setae on water strider leg can help them depart from water surface easily. Thus, it can serve as a starting point to understand how the hierarchical structure on the legs help water-walking insects to jump upward rapidly to avoid preying by other insects.

  20. The study of dynamic force acted on water strider leg departing from water surface

    Science.gov (United States)

    Sun, Peiyuan; Zhao, Meirong; Jiang, Jile; Zheng, Yelong

    2018-01-01

    Water-walking insects such as water striders can skate on the water surface easily with the help of the hierarchical structure on legs. Numerous theoretical and experimental studies show that the hierarchical structure would help water strider in quasi-static case such as load-bearing capacity. However, the advantage of the hierarchical structure in the dynamic stage has not been reported yet. In this paper, the function of super hydrophobicity and the hierarchical structure was investigated by measuring the adhesion force of legs departing from the water surface at different lifting speed by a dynamic force sensor. The results show that the adhesion force decreased with the increase of lifting speed from 0.02 m/s to 0.4 m/s, whose mechanic is investigated by Energy analysis. In addition, it can be found that the needle shape setae on water strider leg can help them depart from water surface easily. Thus, it can serve as a starting point to understand how the hierarchical structure on the legs help water-walking insects to jump upward rapidly to avoid preying by other insects.

  1. 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.

  2. Axial polarizability and weak currents in nuclei

    International Nuclear Information System (INIS)

    Ericson, M.

    1977-01-01

    The weak interaction nucleonic coupling constants in nuclei are modified by the presence of the neighbouring nucleons. One type of modification is due to the virtual excitation of the isobars through meson exchange. The influence of the isobars is described by means of the nuclear axial polarizability coefficient. This polarizability is known; it is linked to the p-wave πN scattering volume. A relation is derived between the axial nuclear current and the pion field which incorporates the polarizability effects. This relation has an electromagnetic analogue. It is then possible to derive the axial and pseudoscalar coupling constants from a knowledge of the pion field. This field in turn obeys a Klein-Gordon equation which has to include the isobaric excitations. The propagation of the pion field is similar to that of an electromagnetic wave in a dielectric medium. The strong interaction coupling constant is shown to be renormalized in nuclei by the effect of the various types of correlations. (author)

  3. Integral-functional representation of mass operator of quasiparticles interacting with polarizational phonons at T = 0 K

    International Nuclear Information System (INIS)

    Tkach, M.V.

    2002-01-01

    The integral-functional representation of mass operator of spinless quasiparticles interacting with polarizational phonons at T = 0 K is obtained for the first time. This representation is equivalent to the infinite branched integral fraction. It does not depend on the binding force and effectively takes into account the many phonon processes

  4. 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

  5. Radiative corrections for pion polarizability experiments

    International Nuclear Information System (INIS)

    Akhundov, A.A.; Gerzon, S.; Kananov, S.; Moinester, M.A.

    1994-08-01

    We use the semi-analytical program RCFORGV to evaluate radiative corrections to one-photon radiative emission in the high-energy scattering of pions in the Coulomb field of a nucleus with atomic number Z. It is shown that radiative corrections can simulate a pion polarizability effect. The average effect is α rc π =-β rc π =(0.20±0.05) x 10 -43 cm 3 , for pion energies 40-600 GeV. We also study the range of applicability of the equivalent photon approximation in describing one-photon radiative emission. (author). 21 refs, 6 figs, 1 tab

  6. Relativistic corrections to molecular dynamic dipole polarizabilities

    DEFF Research Database (Denmark)

    Kirpekar, Sheela; Oddershede, Jens; Jensen, Hans Jørgen Aagaard

    1995-01-01

    in the correlated calculations, as has also been observed for other properties. For SnH4 the correlation contribution and the pure relativistic correction are of the same order of magnitude, whereas for PbH 4 the relativistic correction becomes more important than the correlation contribution. We report estimated...... Cauchy moments, obtained from fitting the dispersion of the calculated corrections as a function of ω2. The frequency dependence of the nonrelativistic polarizability is most pronounced at the correlated level, mainly due to lower excitation energies in the multiconfigurational calculations than those...

  7. 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......-called PE-CCSDR(3) model. Finally, we utilize the presented method in the description of a full protein by investigating the shift of the intense electronic excitation energy of the photoactive yellow protein due to the surrounding amino acids....

  8. Crop modeling: Studying the effect of water stress on the driving forces governing plant water potential

    Science.gov (United States)

    van Emmerik, T. H. M.; Mirfenderesgi, G.; Bohrer, G.; Steele-Dunne, S. C.; Van De Giesen, N.

    2015-12-01

    Water stress is one of the most important environmental factors that influence plant water dynamics. To prevent excessive water loss and physiological damage, plants can regulate transpiration by adjusting the stomatal aperture. This enhances survival, but also reduced photosynthesis and productivity. During periods of low water availability, stomatal regulation is a trade-off between optimization of either survival or production. Water stress defence mechanisms lead to significant changes in plant dynamics, e.g. leaf and stem water content. Recent research has shown that water content in a corn canopy can change up to 30% diurnally as a result of water stress, which has a considerable influence on radar backscatter from a corn canopy [1]. This highlighted the potential of water stress detection using radar. To fully explore the potential of water stress monitoring using radar, we need to understand the driving forces governing plant water potential. For this study, the recently developed the Finite-Element Tree-Crown Hydrodynamic model version 2 (FETCH2) model is applied to a corn canopy. FETCH2 is developed to resolve the hydrodynamic processes within a plant using the porous media analogy, allowing investigation of the influence of environmental stress factors on plant dynamics such as transpiration, photosynthesis, stomatal conductance, and leaf and stem water content. The model is parameterized and evaluated using a detailed dataset obtained during a three-month field experiment in Flevoland, the Netherlands, on a corn canopy. [1] van Emmerik, T., S. Steele-Dunne, J. Judge and N. van de Giesen: "Impact of Diurnal Variation in Vegetation Water Content on Radar Backscatter of Maize During Water Stress", Geosciences and Remote Sensing, IEEE Transactions on, vol. 52, issue 7, doi: 10.1109/TGRS.2014.2386142, 2015.

  9. 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...

  10. A polarizable embedding DFT study of one-photon absorption in fluorescent proteins

    DEFF Research Database (Denmark)

    Beerepoot, Maarten; Steindal, Arnfinn H.; Kongsted, Jacob

    2013-01-01

    A theoretical study of the one-photon absorption of five fluorescent proteins (FPs) is presented. The absorption properties are calculated using a polarizable embedding approach combined with density functional theory (PE-DFT) on the wild-type green fluorescent protein (wtGFP) and several of its...... shift from vacuum to protein. This is the first computational study of a range of fluorescent proteins using a polarizable embedding potential....... optimization of the chromophores within a frozen protein environment is needed in order to reproduce the experimental trends. Explicit account of polarization in the force field is not needed to yield the correct trend between the different FPs, but is necessary for reproducing the experimentally observed red...

  11. Research on water hammer forces caused by rapid growth of bubbles at severe accidents of water cooled reactors

    International Nuclear Information System (INIS)

    Inasaka, Fujio; Adachi, Masaki; Aya, Izuo

    2004-01-01

    At severe accidents of Water Cooled Reactors a great deal of gas is expected to be produced in a short time within the water of lower part of nuclear pressure vessel and containment vessel caused by hydrogen production with a metal water reaction and steam explosions with direct contact of melting core and water. Water hammer forces caused by rapid growth of bubbles shall work on the wall of containment vessel and affect its integrity. Coherency of water block movement is not clear, whether simultaneous or in the same direction. Water block behavior and water hammer forces caused by rapid growth of bubbles have been tested using a modified scale model and analyzed to obtain experimental correlated equation to estimate water block's rising distance and velocity from water hammer data. Numerical analysis using RELAP5-3D (Reactor Excursion and Leak Analysis Program) has been conducted to evaluate water hammer forces and makes clear its modifications needed. (T. Tanaka)

  12. 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

  13. Force

    CERN Document Server

    Graybill, George

    2007-01-01

    Forces are at work all around us. Discover what a force is, and different kinds of forces that work on contact and at a distance. We use simple language and vocabulary to make this invisible world easy for students to ""see"" and understand. Examine how forces ""add up"" to create the total force on an object, and reinforce concepts and extend learning with sample problems.

  14. The multi-configuration self-consistent field method within a polarizable embedded framework

    Science.gov (United States)

    Hedegârd, Erik Donovan; List, Nanna H.; Jensen, Hans Jørgen Aagaard; Kongsted, Jacob

    2013-07-01

    We present a detailed derivation of Multi-Configuration Self-Consistent Field (MCSCF) optimization and linear response equations within the polarizable embedding scheme: PE-MCSCF. The MCSCF model enables a proper description of multiconfigurational effects in reaction paths, spin systems, excited states, and other properties which cannot be described adequately with current implementations of polarizable embedding in density functional or coupled cluster theories. In the PE-MCSCF scheme the environment surrounding the central quantum mechanical system is represented by distributed multipole moments and anisotropic dipole-dipole polarizabilities. The PE-MCSCF model has been implemented in DALTON. As a preliminary application, the low lying valence states of acetone and uracil in water has been calculated using Complete Active Space Self-Consistent Field (CASSCF) wave functions. The dynamics of the water environment have been simulated using a series of snapshots generated from classical Molecular Dynamics. The calculated shifts from gas-phase to water display between good and excellent correlation with experiment and previous calculations. As an illustration of another area of potential applications we present calculations of electronic transitions in the transition metal complex, [Fe(NO)(CN)5]2 - in a micro-solvated environment. This system is highly multiconfigurational and the influence of solvation is significant.

  15. 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

  16. 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....

  17. Bounds on complex polarizabilities and a new perspective on scattering by a lossy inclusion

    Science.gov (United States)

    Milton, Graeme W.

    2017-09-01

    Here, we obtain explicit formulas for bounds on the complex electrical polarizability at a given frequency of an inclusion with known volume that follow directly from the quasistatic bounds of Bergman and Milton on the effective complex dielectric constant of a two-phase medium. We also describe how analogous bounds on the orientationally averaged bulk and shear polarizabilities at a given frequency can be obtained from bounds on the effective complex bulk and shear moduli of a two-phase medium obtained by Milton, Gibiansky, and Berryman, using the quasistatic variational principles of Cherkaev and Gibiansky. We also show how the polarizability problem and the acoustic scattering problem can both be reformulated in an abstract setting as "Y problems." In the acoustic scattering context, to avoid explicit introduction of the Sommerfeld radiation condition, we introduce auxiliary fields at infinity and an appropriate "constitutive law" there, which forces the Sommerfeld radiation condition to hold. As a consequence, we obtain minimization variational principles for acoustic scattering that can be used to obtain bounds on the complex backwards scattering amplitude. Some explicit elementary bounds are given.

  18. Effect of particle shape on capillary forces acting on particles at the air-water interface.

    Science.gov (United States)

    Chatterjee, Nirmalya; Flury, Markus

    2013-06-25

    The capillary forces exerted by moving air-water interfaces can dislodge particles from stationary surfaces. The magnitude of the capillary forces depends on particle shape, orientation, and surface properties, such as contact angle and roughness. The objective was to quantify, both experimentally and theoretically, capillary force variations as an air-water interface moves over the particles. We measured capillary forces as a function of position, i.e., force-position curves, on particles of different shape by using force tensiometry. The particles (5 mm nominal size) were made of polyacrylate and were fabricated using a 3D printer. Experimental measurements were compared with theoretical calculations. We found that force-position curves could be classified into in three categories according to particle shapes: (1) curves for particles with round cross sections, such as spheroidal particles, (2) curves for particles with fixed cross sections, such cylindrical or cubical particles, and (3) curves for particles with tapering cross sections, such as prismatic or tetrahedral particles. Spheroidal particles showed a continuously varying capillary force. Cylindrical or cubical particles showed pronounced pinning of the air-water interface line at edges. The pinning led to an increased capillary force, which was relaxed when the interface snapped off from the edges. Particles with tapering cross section did not show pinning and showed reduced capillary forces as the air-water interface line perimeter and displacement cross section continuously decrease when the air-water interface moved over the particles.

  19. Contribution of Leg-Muscle Forces to Paddle Force and Kayak Speed During Maximal-Effort Flat-Water Paddling.

    Science.gov (United States)

    Nilsson, Johnny E; Rosdahl, Hans G

    2016-01-01

    The purpose was to investigate the contribution of leg-muscle-generated forces to paddle force and kayak speed during maximal-effort flat-water paddling. Five elite male kayakers at national and international level participated. The participants warmed up at progressively increasing speeds and then performed a maximal-effort, nonrestricted paddling sequence. This was followed after 5 min rest by a maximal-effort paddling sequence with the leg action restricted--the knee joints "locked." Left- and right-side foot-bar and paddle forces were recorded with specially designed force devices. In addition, knee angular displacement of the right and left knees was recorded with electrogoniometric technique, and the kayak speed was calculated from GPS signals sampled at 5 Hz. The results showed that reduction in both push and pull foot-bar forces resulted in a reduction of 21% and 16% in mean paddle-stroke force and mean kayak speed, respectively. Thus, the contribution of foot-bar force from lower-limb action significantly contributes to kayakers' paddling performance.

  20. 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).

  1. 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

  2. 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.

  3. Why Is MP2-Water "Cooler" and "Denser" than DFT-Water?

    Science.gov (United States)

    Willow, Soohaeng Yoo; Zeng, Xiao Cheng; Xantheas, Sotiris S; Kim, Kwang S; Hirata, So

    2016-02-18

    Density functional theory (DFT) with a dispersionless generalized gradient approximation (GGA) needs much higher temperature and pressure than the ambient conditions to maintain water in the liquid phase at the correct (1 g/cm(3)) density during first-principles simulations. Conversely, ab initio second-order many-body perturbation (MP2) calculations of liquid water require lower temperature and pressure than DFT/GGA to keep water liquid. Here we present a unifying explanation of these trends derived from classical water simulations using a polarizable force field with different sets of parameters. We show that the different temperatures and pressures between DFT/GGA and MP2 at which the simulated water displays the experimentally observed liquid structure under the ambient conditions can be largely explained by their differences in polarizability and dispersion interaction, respectively. In DFT/GGA, the polarizability and thus the induced dipole moments and the hydrogen-bond strength are all overestimated. This hinders the rotational motion of molecules and requires a higher temperature for DFT-water to be liquid. MP2 gives a stronger dispersion interaction and thus shorter intermolecular distances than dispersionless DFT/GGA, which is why MP2-water is denser than DFT-water under the same external pressure.

  4. Effect of the deuteron anisotropy: longitudinal and transverse components of the electric dipole polarizability

    International Nuclear Information System (INIS)

    Kharchenko, A.V.

    1997-01-01

    The anisotropy effect of the electric polarization (stretching) of the deuteron in the Coulomb field, caused by the tensor character of the nuclear force, is investigated. The values of the longitudinal (with the major axis, or the spin of the deuteron, directed along the electric field), and transverse components of the deuteron electric dipole polarizability that correspond to the low-energy n-p data, are predicted to be α parallel =0.669 fm 3 and α perpendicular to =0.555 fm 3 (the potential YYm). The values of the major and minor semi-axes of the deuteron are calculated. (orig.)

  5. Influence of self-consistent screening and polarizability contractions on interlayer sliding behavior of hexagonal boron nitride

    Science.gov (United States)

    Gong, Wenbin; Zhang, Wei; Wang, Chengbin; Yao, Yagang; Lu, Weibang

    2017-11-01

    The interlayer sliding behaviors of hexagonal boron nitride (h -BN) were investigated via a density functional theory approach with dispersion interaction included. It was found that the self-consistent screening effect (SCS) and the polarizability contractions had significant influences on London dispersion forces, which are responsible for not only the stacking modes but also for the sliding behaviors of h -BN. In consideration of the ionic characteristics of h -BN, surprisingly, the calculated dispersion force was found to dominate the electrostatic interaction along a minimum-energy sliding pathway and make a pronounced contribution (˜35 %) to the barrier during the constrained sliding. This study demonstrates that the SCS and polarizability contractions play important roles in the sliding behaviors of h -BN and that the long-range dispersion interaction should be carefully treated, even in systems with ionic characteristics.

  6. Event horizons in the Polarizable Vacuum Model

    CERN Document Server

    Desiato, J T

    2003-01-01

    The Polarizable Vacuum (PV) Model representation of General Relativity (GR) is used to show that an in-falling particle of matter will reach the central mass object in a finite amount of proper time, as measured along the world line of the particle, when using the PV Metric. It is shown that the in-falling particle passes through an event horizon, analogous to that found in the Schwarzschild solution of GR. Once it passes through this horizon, any light signal emitted outward by the in-falling particle will be moving slower than the in-falling particle, due to the reduced speed of light in this region. Therefore the signal can never escape this horizon. However, the light emitted by a stationary object below the horizon is exponentially red-shifted and can escape along the null geodesics, as was originally predicted by the PV Model. A static, non-rotating charge distribution is added to the central mass and the PV equivalent to the Reissner-Nordstrom metric is derived. It is illustrated that the dipole moment...

  7. Isometric force exaggeration in simulated weightlessness by water immersion: role of visual feedback.

    Science.gov (United States)

    Dalecki, Marc; Bock, Otmar

    2014-06-01

    Previous studies reported that humans produce exaggerated isometric forces (20-50%) in microgravity, hypergravity, and under water. Subjects were not provided with visual feedback and exaggerations were attributed to proprioceptive deficits. The few studies that provided visual feedback in micro- and hypergravity found no deficits. The present work was undertaken to find out whether visual feedback can reduce or eliminate isometric force exaggerations during shallow water immersion, a working environment for astronauts and divers. There were 48 subjects who had to produce isometric forces of 15 N with a joystick; targets were presented via screen. Procedures were similar to earlier studies, but provided visual feedback. Subjects were tested 16.4 ft (5 m) under water (WET) and on dry land (DRY). Response accuracy was calculated with landmarks such as initial and peak force magnitude, and response timing. Initial force and response timing were equal in WET compared to DRY. A small but significant force exaggeration (+5%) remained for peak force in WET that was limited to directions toward the trunk. Force exaggeration under water is largely compensated, but not completely eliminated by visual feedback. As in earlier studies without visual feedback, force exaggeration manifested during later but not early response parts, speaking for impaired proprioceptive feedback rather than for erroneous central motor planning. Since in contrast to micro/hypergravity, visual feedback did not sufficiently abolish force deficits under water, proprioceptive information seems to be weighted differently in micro/hypergravity and shallow water immersion, probably because only the latter environment produces increased ambient pressure, which is known to induce neuronal changes.

  8. Soft colloidal probes for AFM force measurements between water droplets in oil

    KAUST Repository

    Vakarelski, Ivan Uriev

    2014-11-01

    Here we introduce an extension of the atomic force microscopy (AFM) colloidal probe technique, as a simple and reliable experimental approach to measure the interaction forces between small water droplets (~80-160. μm) dispersed in oil. Small water droplets are formed by capillary breakup of a microscale water jet in air, which is forced out of a fine capillary nozzle, and deposited on a superhydrophobic substrate immersed in tetradecane oil medium. In these conditions the water droplets are very loosely attached to the superhydrophobic substrate and are easily picked up with a hydrophobic AFM cantilever to form a soft colloidal probe. Sample force measurements are conducted to demonstrate the capability of the technique.

  9. (Environmental investigation of ground water contamination at Wright-Patterson Air Force Base, Ohio)

    Energy Technology Data Exchange (ETDEWEB)

    1991-10-01

    This report presents information concerning field procedures employed during the monitoring, well construction, well purging, sampling, and well logging at the Wright-Patterson Air Force Base. Activities were conducted in an effort to evaluate ground water contamination.

  10. Laboratory study of forced rotating shallow water turbulence

    Science.gov (United States)

    Espa, Stefania; Di Nitto, Gabriella; Cenedese, Antonio

    2011-12-01

    During the last three decades several authors have studied the appearance of multiple zonal jets in planetary atmospheres and in the Earths oceans. The appearance of zonal jets has been recovered in numerical simulations (Yoden & Yamada, 1993), laboratory experiments (Afanasyev & Wells, 2005; Espa et al., 2008, 2010) and in field measurements of the atmosphere of giant planets (Galperin et al., 2001). Recent studies have revealed the presence of zonation also in the Earths oceans, in fact zonal jets have been found in the outputs of Oceanic General Circulation Models-GCMs (Nakano & Hasumi, 2005) and from the analysis of satellite altimetry observations (Maximenko et al., 2005). In previous works (Espa et al., 2008, 2010) we have investigated the impact of the variation of the rotation rate and of the fluid depth on jets organization in decaying and forced regimes. In this work we show results from experiments performed in a bigger domain in which the fluid is forced continuously. The experimental set-up consists of a rotating tank (1m in diameter) where the initial distribution of vorticity has been generated via the Lorentz force in an electromagnetic cell. The latitudinal variation of the Coriolis parameter has been simulated by the parabolic profile assumed by the free surface of the rotating fluid. Flow measurements have been performed using an image analysis technique. Experiments have been performed changing the tank rotation rate and the fluid thickness. We have investigated the flow in terms of zonal and radial flow pattern, flow variability and jet scales.

  11. Feel the Force of Cogs, Pulleys and Water Power

    Science.gov (United States)

    Pugh, Julie

    2016-01-01

    Quarry Bank Mill in Cheshire was built in 1784 and was one of the first water-powered cotton mills of the Industrial Revolution. While the machines are now powered by electricity, the water wheel still turns and the machines run. Linking the two are cogs, shafts and belts, so it is possible to see how the power of the river was captured and then…

  12. The effect of inertia force in water lubricated thrust bearings of canned reactor coolant pump

    International Nuclear Information System (INIS)

    Deng Liping

    1994-01-01

    The water lubricated thrust bearings are analyzed. According to characteristic of low viscosity of water the lubricated equation for design and calculation of water lubricated thrust bearings is established. The calculation and analyses show that the effect of inertia force in water lubricated thrust bearings should not be neglected except the conditions of low speed, high angle of inclination and low radius ratio of pad

  13. Static and dynamic force/moment measurements in the Eidetics water tunnel

    Science.gov (United States)

    Suarez, Carlos J.; Malcolm, Gerald N.

    1994-01-01

    Water tunnels have been utilized in one form or another to explore fluid mechanics and aerodynamics phenomena since the days of Leonardo da Vinci. Water tunnel testing is attractive because of the relatively low cost and quick turn-around time to perform flow visualization experiments and evaluate the results. The principal limitation of a water tunnel is that the low flow speed, which provides for detailed visualization, also results in very small hydrodynamic (aerodynamic) forces on the model, which, in the past, have proven to be difficult to measure accurately. However, the advent of semi-conductor strain gage technology and devices associated with data acquisition such as low-noise amplifiers, electronic filters, and digital recording have made accurate measurements of very low strain levels feasible. The principal objective of this research effort was to develop a multi-component strain gage balance to measure forces and moments on models tested in flow visualization water tunnels. A balance was designed that allows measuring normal and side forces, and pitching, yawing and rolling moments (no axial force). The balance mounts internally in the model and is used in a manner typical of wind tunnel balances. The key differences between a water tunnel balance and a wind tunnel balance are the requirement for very high sensitivity since the loads are very low (typical normal force is 0.2 lbs), the need for water proofing the gage elements, and the small size required to fit into typical water tunnel models.

  14. Superhydrophobic gecko feet with high adhesive forces towards water and their bio-inspired materials

    Science.gov (United States)

    Liu, Kesong; Du, Jiexing; Wu, Juntao; Jiang, Lei

    2012-01-01

    Functional integration is an inherent characteristic for multiscale structures of biological materials. In this contribution, we first investigate the liquid-solid adhesive forces between water droplets and superhydrophobic gecko feet using a high-sensitivity micro-electromechanical balance system. It was found, in addition to the well-known solid-solid adhesion, the gecko foot, with a multiscale structure, possesses both superhydrophobic functionality and a high adhesive force towards water. The origin of the high adhesive forces of gecko feet to water could be attributed to the high density nanopillars that contact the water. Inspired by this, polyimide films with gecko-like multiscale structures were constructed by using anodic aluminum oxide templates, exhibiting superhydrophobicity and a strong adhesive force towards water. The static water contact angle is larger than 150° and the adhesive force to water is about 66 μN. The resultant gecko-inspired polyimide film can be used as a ``mechanical hand'' to snatch micro-liter liquids. We expect this work will provide the inspiration to reveal the mechanism of the high-adhesive superhydrophobic of geckos and extend the practical applications of polyimide materials.

  15. Development of polarizable models for molecular mechanical calculations I: parameterization of atomic polarizability.

    Science.gov (United States)

    Wang, Junmei; Cieplak, Piotr; Li, Jie; Hou, Tingjun; Luo, Ray; Duan, Yong

    2011-03-31

    In this work, four types of polarizable models have been developed for calculating interactions between atomic charges and induced point dipoles. These include the Applequist, Thole linear, Thole exponential model, and the Thole Tinker-like. The polarizability models have been optimized to reproduce the experimental static molecular polarizabilities obtained from the molecular refraction measurements on a set of 420 molecules reported by Bosque and Sales. We grouped the models into five sets depending on the interaction types, that is, whether the interactions of two atoms that form the bond, bond angle, and dihedral angle are turned off or scaled down. When 1-2 (bonded) and 1-3 (separated by two bonds) interactions are turned off, 1-4 (separated by three bonds) interactions are scaled down, or both, all models including the Applequist model achieved similar performance: the average percentage error (APE) ranges from 1.15 to 1.23%, and the average unsigned error (AUE) ranges from 0.143 to 0.158 Å(3). When the short-range 1-2, 1-3, and full 1-4 terms are taken into account (set D models), the APE ranges from 1.30 to 1.58% for the three Thole models, whereas the Applequist model (DA) has a significantly larger APE (3.82%). The AUE ranges from 0.166 to 0.196 Å(3) for the three Thole models, compared with 0.446 Å(3) for the Applequist model. Further assessment using the 70-molecule van Duijnen and Swart data set clearly showed that the developed models are both accurate and highly transferable and are in fact have smaller errors than the models developed using this particular data set (set E models). The fact that A, B, and C model sets are notably more accurate than both D and E model sets strongly suggests that the inclusion of 1-2 and 1-3 interactions reduces the transferability and accuracy.

  16. Timescales of AMOC decline in response to fresh water forcing

    Science.gov (United States)

    Jackson, Laura C.; Wood, Richard A.

    2017-12-01

    The Atlantic meridional overturning circulation (AMOC) is predicted to weaken over the coming century due to warming from greenhouse gases and increased input of fresh water into the North Atlantic, however there is considerable uncertainty as to the amount and rate of AMOC weakening. Understanding what controls the rate and timescale of AMOC weakening may help to reduce this uncertainty and hence reduce the uncertainty surrounding associated impacts. As a first step towards this we consider the timescales associated with weakening in response to idealized freshening scenarios. Here we explore timescales of AMOC weakening in response to a freshening of the North Atlantic in a suite of experiments with an eddy-permitting global climate model (GCM). When the rate of fresh water added to the North Atlantic is small (0.1 Sv; 1 Sv =1× 10^6 m^3 /s), the timescale of AMOC weakening depends mainly on the rate of fresh water input itself and can be longer than a century. When the rate of fresh water added is large (≥ 0.3 Sv) however, the timescale is a few decades and is insensitive to the actual rate of fresh water input. This insensitivity is because with a greater rate of fresh water input the advective feedbacks become more important at exporting fresh anomalies, so the rate of freshening is similar. We find advective feedbacks from: an export of fresh anomalies by the mean flow; less volume import through the Bering Strait; a weakening AMOC transporting less subtropical water northwards; and anomalous subtropical circulations which amplify export of the fresh anomalies. This latter circulation change is driven itself by the presence of fresh anomalies exported from the subpolar gyre through geostrophy. This feedback has not been identified in previous model studies and when the rate of freshening is strong it is found to dominate the total export of fresh anomalies, and hence the timescale of AMOC decline. Although results may be model dependent, qualitatively

  17. Elegant Shadow Making Tiny Force Visible for Water-Walking Arthropods and Updated Archimedes' Principle.

    Science.gov (United States)

    Zheng, Yelong; Lu, Hongyu; Yin, Wei; Tao, Dashuai; Shi, Lichun; Tian, Yu

    2016-10-07

    Forces acted on legs of water-walking arthropods with weights in dynes are of great interest for entomologist, physicists, and engineers. While their floating mechanism has been recognized, the in vivo leg forces stationary have not yet been simultaneously achieved. In this study, their elegant bright-edged leg shadows are used to make the tiny forces visible and measurable based on the updated Archimedes' principle. The force was approximately proportional to the shadow area with a resolution from nanonewton to piconewton/pixel. The sum of leg forces agreed well with the body weight measured with an accurate electronic balance, which verified updated Archimedes' principle at the arthropod level. The slight changes of vertical body weight focus position and the body pitch angle have also been revealed for the first time. The visualization of tiny force by shadow is cost-effective and very sensitive and could be used in many other applications.

  18. 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.

  19. Dipole (hyper)polarizabilities of neutral silver clusters

    Science.gov (United States)

    Jorge, Francisco E.; de Macedo, Luiz G. M.

    2016-12-01

    At the Douglas-Kroll-Hess (DKH) level, the B3PW91 functional along with the all-electron relativistic basis sets of valence triple and quadruple zeta qualities are used to determine the structure, stability, and electronic properties of the small silver clusters (Agn, n ⩽ 7). The results presented in this study are in good agreement with the experimental data and theoretical values obtained at a higher level of theory from the literature. Static polarizability and hyperpolarizability are also reported. It is verified that the mean dipole polarizability per atom exhibits an odd-even oscillation and that the polarizability anisotropy is directly related to the cluster shape. In this article, the first study of hyperpolarizabilities of small silver clusters is presented. Except for the monomer, the second hyperpolarizabilities of the silver clusters are significantly larger than those of the copper clusters. Project supported by CNPq, CAPES, and FAPES (Brazilian Agencies).

  20. 33 CFR 165.1411 - Security zone; waters surrounding U.S. Forces vessel SBX-1, HI.

    Science.gov (United States)

    2010-07-01

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

  1. Lanczos-driven coupled-cluster damped linear response theory for molecules in polarizable environments

    DEFF Research Database (Denmark)

    List, Nanna Holmgaard; Coriani, Sonia; Kongsted, Jacob

    2014-01-01

    We present an extension of a previously reported implementation of a Lanczos-driven coupled-cluster (CC) damped linear response approach to molecules in condensed phases, where the effects of a surrounding environment are incorporated by means of the polarizable embedding formalism. We...... by confirming numerically the validity of the routinely invoked neglect of the J matrix contribution as well as motivating future use of the approximation that offers a reduction of the dimensionality of the eigenvalue problem. Preliminary applications to K-edge absorption of liquid water and aqueous acrolein...

  2. Force-detected nanoscale absorption spectroscopy in water at room temperature using an optical trap

    Science.gov (United States)

    Parobek, Alexander; Black, Jacob W.; Kamenetska, Maria; Ganim, Ziad

    2018-04-01

    Measuring absorption spectra of single molecules presents a fundamental challenge for standard transmission-based instruments because of the inherently low signal relative to the large background of the excitation source. Here we demonstrate a new approach for performing absorption spectroscopy in solution using a force measurement to read out optical excitation at the nanoscale. The photoinduced force between model chromophores and an optically trapped gold nanoshell has been measured in water at room temperature. This photoinduced force is characterized as a function of wavelength to yield the force spectrum, which is shown to be correlated to the absorption spectrum for four model systems. The instrument constructed for these measurements combines an optical tweezer with frequency domain absorption spectroscopy over the 400-800 nm range. These measurements provide proof-of-principle experiments for force-detected nanoscale spectroscopies that operate under ambient chemical conditions.

  3. Gaussian-Charge Polarizable and Nonpolarizable Models for CO2.

    Science.gov (United States)

    Jiang, Hao; Moultos, Othonas A; Economou, Ioannis G; Panagiotopoulos, Athanassios Z

    2016-02-11

    A polarizable intermolecular potential model using three classical Drude oscillators on the atomic sites has been developed for CO2. The model is rigid with bond lengths and molecular geometries set to their experimental values. Electrostatic interactions are represented by three Gaussian charges connected to the molecular frame by harmonic springs. Nonelectrostatic interactions are represented by the Buckingham exponential-6 potential, with potential parameters optimized to vapor-liquid equilibria (VLE) data. A nonpolarizable CO2 model that shares the other ingredients of the polarizable model was also developed and optimized to VLE data. Gibbs ensemble Monte Carlo and molecular dynamics simulations were used to evaluate the two models with respect to a variety of thermodynamic and transport properties, including the enthalpy of vaporization, second virial coefficient, density in the one-phase fluid region, isobaric and isochoric heat capacities, radial distribution functions, self-diffusion coefficient, and shear viscosity. Excellent agreement between model predictions and experimental data was found for all properties studied. The polarizable and nonpolarizable models provide a similar representation of CO2 properties, which indicates that the properties of pure CO2 fluid are not strongly affected by polarization. The polarizable model, which has an order of magnitude higher computational cost than the nonpolarizable model, will likely be useful for the study of a mixture of CO2 and polar components for which polarization is important.

  4. 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

  5. Neutron polarizability. Possibilities of its determination in neutron experiments

    CERN Document Server

    Aleksandrov, Y A

    2001-01-01

    The history of question of neutron polarizability is discussed. Most of the neutron physical experiments conducted at neutron energies below 14 MeV to discover the electric polarizability of the neutron are reviewed.The existence of additional scattering after all known long range-related phenomena are taken into account are emphasized. In the keV neutron energy region, the effect of neutron polarizability on the angular distribution of scattering (over a wide range of angles) and the energy behavior of the total cross section of neutron interaction is studied. Finally, in the region of low energies (below 1 keV) the focus is on the influence of polarizability on the energy dependence of total neutron cross sections. It is emphasized that measurements at energies below several hundreds keV have not given any positive results yet due to the smallness of the experimental effect. Possible existence of an additional potential of neutron scattering on nuclei with a longer range than that of the usual nuclear poten...

  6. 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)

  7. 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)

  8. Calculations of the thermal conductivities of ionic materials by simulation with polarizable interaction potentials.

    Science.gov (United States)

    Ohtori, Norikazu; Salanne, Mathieu; Madden, Paul A

    2009-03-14

    Expressions for the energy current of a system of charged, polarizable ions in periodic boundary conditions are developed in order to allow the thermal conductivity in such a system to be calculated by computer simulation using the Green-Kubo method. Dipole polarizable potentials for LiCl, NaCl, and KCl are obtained on a first-principles basis by "force matching" to the results of ab initio calculations on suitable condensed-phase ionic configurations. Simulation results for the thermal conductivity, and also other transport coefficients, for the melts are compared with experimental data and with results obtained with other interaction potentials. The agreement with experiment is almost quantitative, especially for NaCl and KCl, indicating that these methodologies, perhaps with more sophisticated forms for the potential, can be used to predict thermal conductivities for melts for which experimental determination is very difficult. It is demonstrated that the polarization effects have an important effect on the energy current and are crucial to a predictive scheme for the thermal conductivity.

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

    Energy Technology Data Exchange (ETDEWEB)

    Canbazoglu, F. M.; Fan, B.; Kargar, A.; Vemuri, K.; Bandaru, P. R., E-mail: pbandaru@ucsd.edu [Department of Mechanical Engineering, University of California, San Diego, La Jolla, CA (United States)

    2016-08-15

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

  10. A Force Field for Water over Pt(111): Development, Assessment and Comparison.

    Science.gov (United States)

    Steinmann, Stephan N; Ferreira de Morais, Rodrigo; Götz, Andreas W; Fleurat-Lessard, Paul; Iannuzzi, Marcella; Sautet, Philippe; Michel, Carine

    2018-04-16

    Metal/water interfaces are key in many natural and industrial processes, such as corrosion, atmospheric or environmental chemistry. Even today, the only practical approach to simulate large interfaces between a metal and water is to perform force field simulations. In this work, we propose a novel force field, GAL17, to describe the interaction of water and a Pt(111) surface. GAL17 builds on three terms: (i) a standard Lennard-Jones potential for the bonding interaction between the surface and water; (ii) a Gaussian term to improve the surface corrugation and (iii) two terms describing the angular dependence of the interaction energy. The 12 parameters of this force field are fitted against a set of 210 adsorption geometries of water on Pt(111). The performance of GAL17 is compared to several other approaches, that have not been validated against extensive first principles computations yet. Their respective accuracy is evaluated on an extended set of 802 adsorption geometries of H2O on Pt(111), 52 geometries derived from ice-like layers and an MD simulation of an interface between a c(4x6) Pt(111) surface and a water layer of 14 Å thickness. The newly developed GAL17 force field provides a significant improvement over previously existing force fields for Pt(111)/H2O interactions. Its well-balanced performance suggests that it is an ideal candidate to generate relevant geometries for the metal/water interface, paving the way to a representative sampling of the equilibrium distribution at the interface and to predict solvation free energies at the solid/liquid interface.

  11. Driving force analysis of the agricultural water footprint in China based on the LMDI method.

    Science.gov (United States)

    Zhao, Chunfu; Chen, Bin

    2014-11-04

    China's water scarcity problems have become more severe because of the unprecedented economic development and population explosion. Considering agriculture's large share of water consumption, obtaining a clear understanding of Chinese agricultural consumptive water use plays a key role in addressing China's water resource stress and providing appropriate water mitigation policies. We account for the Chinese agricultural water footprint from 1990 to 2009 based on bottom up approach. Then, the underlying driving forces are decomposed into diet structure effect, efficiency effect, economic activity effect, and population effect, and analyzed by applying a log-mean Divisia index (LMDI) model. The results reveal that the Chinese agricultural water footprint has risen from the 94.1 Gm3 in 1990 to 141 Gm3 in 2009. The economic activity effect is the largest positive contributor to promoting the water footprint growth, followed by the population effect and diet structure effect. Although water efficiency improvement as a significant negative effect has reduced overall water footprint, the water footprint decline from water efficiency improvement cannot compensate for the huge increase from the three positive driving factors. The combination of water efficiency improvement and dietary structure adjustment is the most effective approach for controlling the Chinese agricultural water footprint's further growth.

  12. Measuring q/m for Water Drops--An Introduction to the Effects of Electrical Forces

    Science.gov (United States)

    Hart, Francis X.

    1974-01-01

    Discusses an experiment which introduces students to the effects of electrical forces on the motion of macroscopic objects. Included are the proecedures of measuring the charge-to-mass ratio from deflections of charged water drops in horizontal fields and the overall charges delivered in a Faraday cup. (CC)

  13. Influence of forced air volume on water evaporation during sewage sludge bio-drying.

    Science.gov (United States)

    Cai, Lu; Chen, Tong-Bin; Gao, Ding; Zheng, Guo-Di; Liu, Hong-Tao; Pan, Tian-Hao

    2013-09-01

    Mechanical aeration is critical to sewage sludge bio-drying, and the actual water loss caused by aeration can be better understood from investigations of the relationship between aeration and water evaporation from the sewage sludge bio-drying pile based on in situ measurements. This study was conducted to investigate the effects of forced air volume on the evaporation of water from a sewage sludge bio-drying pile. Dewatered sewage sludge was bio-dried using control technology for bio-drying, during which time the temperature, superficial air velocity and water evaporation were measured and calculated. The results indicated that the peak air velocity and water evaporation occurred in the thermophilic phase and second temperature-increasing phase, with the highest values of 0.063 ± 0.027 m s(-1) and 28.9 kg ton(-1) matrix d(-1), respectively, being observed on day 4. Air velocity above the pile during aeration was 43-100% higher than when there was no aeration, and there was a significantly positive correlation between air volume and water evaporation from day 1 to 15. The order of daily means of water evaporation was thermophilic phase > second temperature-increasing phase > temperature-increasing phase > cooling phase. Forced aeration controlled the pile temperature and improved evaporation, making it the key factor influencing water loss during the process of sewage sludge bio-drying. Copyright © 2013 Elsevier Ltd. All rights reserved.

  14. Water exchange estimates derived from forcing for the hydraulically coupled basins surrounding Aespoe island and adjacent coastal water

    International Nuclear Information System (INIS)

    Engqvist, A.

    1997-08-01

    A numerical model study based on representative physical forcing data (statistically averaged from approximately 10 years) has been performed of the Aespoe area, subdivided into five separate basins, interconnected by four straits and connected to the Baltic coast through three straits. The water exchange of the shallow Borholmsfjaerden, with comparatively small section areas of its straits, is dominated by the sea level variations while the baroclinic exchange components (estuarine and intermediary circulation) also contribute. The average transit retention time (averaged over the basin volume for a full year cycle) is found to be a little over 40 days for exogenous water (i.e. coastal water and freshwater combined); this measure of the water exchange is comparable to the combined average of an ensemble consisting of 157 similarly analyzed basins distributed along the Swedish east and west coasts. The exchange mechanisms and model assumptions are discussed. The consequences for the retention times by short- and long-term variations of the forcing is also analyzed. The standard deviation (SD) of the retention time during an average year (intra-annual variation) is greater than the SD between years (interannual variation) for all basins except Borholmsfjaerden for which these two measures are in parity. The range of the retention times that results from an extreme combination of forcing factor variation between years is found to be greater the farther a particular basin is located from the coast, measured as the minimal number of separating straits. The results of an earlier investigation are also reviewed

  15. Nuclear dipole polarizability from mean-field modeling constrained by chiral effective field theory

    Science.gov (United States)

    Zhang, Zhen; Lim, Yeunhwan; Holt, Jeremy W.; Ko, Che Ming

    2018-02-01

    We construct a new Skyrme interaction Skχm* by fitting the equation of state and nucleon effective masses in asymmetric nuclear matter from chiral two- and three-body forces as well as the binding energies of finite nuclei. Employing this interaction to study the electric dipole polarizabilities of 48Ca, 68Ni, 120Sn, and 208Pb in the random-phase approximation, we find that the theoretical predictions are in good agreement with experimentally measured values without additional fine tuning of the Skyrme interaction, thus confirming the usefulness of the new Skyrme interaction in studying the properties of nuclei. We further use this interaction to study the neutron skin thicknesses of 48Ca and 208Pb, and they are found to be consistent with the experimental data.

  16. 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.

  17. 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.

  18. Polarizability of deformed nuclei and energy shifts in muonic atoms

    International Nuclear Information System (INIS)

    Nali, P.F.; Quarati, P.

    1980-01-01

    The polarizability and nuclear-polarization energy shifts of nuclei composed of closed shells plus valence nucleons in muonic atoms have been calculated: the harmonic-oscillator results of the El polarizability and the energy shifts have been corrected by means of a perturbative approach, which takes into account the effects introduced by the deformation Nilsson potential. Furthermore, to take into account the core polarization effect, different harmonic-oscillator parameters for the core and the valence nucleons have been assumed. The energy shifts of a sequence of states occupied by the muon during its atomic electromagnetic cascade for the nuclei 17 O and 17 F, 41 Ca and 41 Sc have been calculated. (author)

  19. 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

  20. Polarizability of π-mesons in the quark confinement model

    International Nuclear Information System (INIS)

    Avakyan, E.Z.; Avakyan, S.L.; Efimov, G.V.; Ivanov, M.A.

    1988-01-01

    The electric α π and magnetic β π polarizabilities are calculated in the Quark Confinement Model (QCM). The diagrams with vector, scalar and axial intermediate states are taken into account. It is found that intermediate scalar mesons give an essential contribution to electric and magnetic polarizabilities of pions. The following values for α π and β π are obtained: α π ± =4.06x10 -43 cm 3 ; β π ± =-3.84x10 -43 ; α π 0 =-0.18x10 -43 cm 3 ; β π 0 =1.92x10 -43 cm 3 . The widths of strong (α 0 (980) → πη, f 0 (975) → ππ, ε(730) → ππ) and radiative (α 0 (980), f 0 (980), ε(730) → γγ) decays are calculated. The results are obtained to be in satisfactory agreement with expermental data

  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. Real and virtual Compton scattering: The nucleon polarizabilities

    International Nuclear Information System (INIS)

    Downie, E.J.; Fonvieille, H.

    2011-01-01

    We give an overview of low-energy Compton scattering γ (*) p → γp with a real or virtual incoming photon. These processes allow the investigation of one of the fundamental properties of the nucleon, i.e. how its internal structure deforms under an applied static electromagnetic field. Our knowledge of nucleon polarizabilities and their generalization to non-zero four-momentum transfer will be reviewed, including the presently ongoing experiments and future perspectives. (authors)

  4. 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...

  5. Density Functional Studies of Molecular Polarizabilities. 10. Fulvenes and Fulvalenes

    Directory of Open Access Journals (Sweden)

    Humberto J. Soscún Machado

    2000-09-01

    Full Text Available We report accurate Ab Initio Hartree Fock (HF and Density Functional Theory (DFT studies of the static dipole polarizabilities and first hyperpolarizabilities of the [n] fulvene and the [n,m] fulvalene series of molecules (with n, m = 3,5,7. Calculations are also reported for the parent cycloalkenes: cyclopropene, cyclopentadiene and cycloheptatriene (1-3 respectively. Geometries were optimized at the HF/6-311G(3d,2p level of theory. All the fulvenes (4-6 and the smaller fulvalenes (7, 9 and 10 are found to be planar. Pentaheptafulvalene (11 is slightly non-planar whilst heptafulvalene (12 has a folded C2h structure. Calculated C-C bond lengths are consistently smaller than the experimental values. Dipole polarizabilities and non-zero hyperpolarizabilities 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. Dipole polarizabilities correlate well with those given on the basis of atom additivity. Molecules (8, (9 and (11 show very large dipole hyperpolarizabilities.

  6. Force Field Benchmark of Amino Acids: I. Hydration and Diffusion in Different Water Models.

    Science.gov (United States)

    Zhang, Haiyang; Yin, Chunhua; Jiang, Yang; van der Spoel, David

    2018-04-18

    Thermodynamic and kinetic properties are of critical importance for the applicability of computational models to biomolecules such as proteins. Here we present an extensive evaluation of the Amber ff99SB-ILDN force field for modeling of hydration and diffusion of amino acids with three-site (SPC, SPC/E, SPC/E b , and TIP3P), four-site (TIP4P, TIP4P-Ew, and TIP4P/2005), and five-site (TIP5P and TIP5P-Ew) water models. Hydration free energies (HFEs) of neutral amino acid side chain analogues have little dependence on the water model, with a root-mean-square error (RMSE) of ∼1 kcal/mol from experimental observations. On the basis of the number of interacting sites in the water model, HFEs of charged side chains can be putatively classified into three groups, of which the group of three-site models lies between those of four- and five-site water models; for each group, the water model dependence is greatly eliminated when the solvent Galvani potential is considered. Some discrepancies in the location of the first hydration peak ( R RDF ) in the ion-water radial distribution function between experimental and calculated observations were detected, such as a systematic underestimation of the acetate (Asp side chain) ion. The RMSE of calculated diffusion coefficients of amino acids from experiment increases linearly with the increasing diffusion coefficients of the solvent water models at infinite dilution. TIP3P has the fastest diffusivity, in line with literature findings, while the "FB" and "OPC" water model families as well as TIP4P/2005 perform well, within a relative error of 5%, and TIP4P/2005 yields the most accurate estimate for the water diffusion coefficient. All of the tested water models overestimate amino acid diffusion coefficients by approximately 40% (TIP4P/2005) to 200% (TIP3P). Scaling of protein-water interactions with TIP4P/2005 in the Amber ff99SBws and ff03ws force fields leads to more negative HFEs but has little influence on the diffusion of

  7. 33 CFR 334.635 - Hillsborough Bay and waters contiguous to MacDill Air Force Base, Fla.; restricted area.

    Science.gov (United States)

    2010-07-01

    ... 33 Navigation and Navigable Waters 3 2010-07-01 2010-07-01 false Hillsborough Bay and waters... Waters CORPS OF ENGINEERS, DEPARTMENT OF THE ARMY, DEPARTMENT OF DEFENSE DANGER ZONE AND RESTRICTED AREA REGULATIONS § 334.635 Hillsborough Bay and waters contiguous to MacDill Air Force Base, Fla.; restricted area...

  8. Influence of plane bed on the force exerted on a cylinder oscillating in still water

    Energy Technology Data Exchange (ETDEWEB)

    Naeeni, S.T.O. [Tehran Univ., Dept. of Civil Engineering, Tehran (Iran); Narayanan, R. [Universiti Teknologi Malaysia, Faculty of Civil Engineering, Johor Bahru (Malaysia)

    2005-12-01

    The wall pressure field on a cylinder oscillating over a plane bed in still water is reported in this paper. Two gaps between the cylinder and the bed were considered. Pressures on the periphery of the cylinder were measured by a transducer and were found to be essentially repeatable from one cycle to the next. The forces determined from the pressure profiles compare well with those measured directly by a force transducer except significantly at Keulegan-Carpenter number of 15.0. The importance of the plane bed when it is stationary or moving with the cylinder is examined. The significance of the roughness of the bed with respect to the oscillatory forces exerted on the cylinder is also assessed. (Author)

  9. Air–water interface of submerged superhydrophobic surfaces imaged by atomic force microscopy

    Directory of Open Access Journals (Sweden)

    Markus Moosmann

    2017-08-01

    Full Text Available Underwater air retention of superhydrophobic hierarchically structured surfaces is of increasing interest for technical applications. Persistent air layers (the Salvinia effect are known from biological species, for example, the floating fern Salvinia or the backswimmer Notonecta. The use of this concept opens up new possibilities for biomimetic technical applications in the fields of drag reduction, antifouling, anticorrosion and under water sensing. Current knowledge regarding the shape of the air–water interface is insufficient, although it plays a crucial role with regards to stability in terms of diffusion and dynamic conditions. Optical methods for imaging the interface have been limited to the micrometer regime. In this work, we utilized a nondynamic and nondestructive atomic force microscopy (AFM method to image the interface of submerged superhydrophobic structures with nanometer resolution. Up to now, only the interfaces of nanobubbles (acting almost like solids have been characterized by AFM at these dimensions. In this study, we show for the first time that it is possible to image the air–water interface of submerged hierarchically structured (micro-pillars surfaces by AFM in contact mode. By scanning with zero resulting force applied, we were able to determine the shape of the interface and thereby the depth of the water penetrating into the underlying structures. This approach is complemented by a second method: the interface was scanned with different applied force loads and the height for zero force was determined by linear regression. These methods open new possibilities for the investigation of air-retaining surfaces, specifically in terms of measuring contact area and in comparing different coatings, and thus will lead to the development of new applications.

  10. Creep and stick-slip in subglacial granular beds forced by variations in water pressure

    DEFF Research Database (Denmark)

    Damsgaard, Anders; Egholm, David Lundbek; Beem, Lucas H.

    Observations show that the flow velocities of several marine-terminating glaciers and ice streams are strongly linked to variations in the subglacial water pressure and tidal stage. Deformation of subglacial sediments often accounts for much of the flow, but the mechanical behavior...... of grain and fluid dynamics to show that rapid rearrangements of load-bearing force chains within the granular sediments drive mechanical transitions between stability and failure. Cyclic variations in driving stresses or pore-water pressure give rise to strain-rate dependent creeping motion at stress...

  11. 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.

  12. 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.

  13. 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

  14. External task force review of the U.S. Geological Survey Federal-State Cooperative Water Program, August 1999

    Science.gov (United States)

    Blanchard, Stephen F.

    1999-01-01

    This Task Force review is the first external review of the Federal-State Cooperative Water Program through its more than 100-year history. The purpose of the Task Force is to gather information, assess the effectiveness of the program, and recommend improvements. This report describes the process used by the Task Force to review the Cooperative Water Program and presents the findings and recommendations resulting from the review. This report provides information about Task Force structure and meetings, the information collected and analyzed, and the decision-making process used to arrive at the findings and recommendations.

  15. Research on Hydrodynamic Force Enhancement and Water Environment Protection Measures of Dachan Bay, Shenzhen

    Directory of Open Access Journals (Sweden)

    Lv Wenbin

    2015-01-01

    Full Text Available With the research purpose of protection of water environmental quality in Dachan Bay Area in Shenzhen City, especially in National Development Zone in Qianhai Area, this paper establishes a horizontal two-dimensional water quality model of Dachan Bay and its branches by the use of WQ Module of Delft 3D. And this paper respectively simulates distribution of water quality in full high flow year, normal flow year and low flow year before and after the implementation of protection measures, predicts the effect of the water environment protection measures and focuses on the analysis of two kinds of hydrodynamic force enhancement pat-terns, that is, “water replenishing in dead zones” and “pollution discharge at back doors”, and finally recommends water environment protection measures with the core of “pollution discharge at back gates” by taking full advantage of natural dynamic, thus obtaining a better effect than that of the traditional “water replenishing in dead zones”.

  16. Diabatic forcing and intialization with assimilation of cloud water and rainwater in a forecast model

    Science.gov (United States)

    Raymond, William H.; Olson, William S.; Callan, Geary

    1995-01-01

    In this study, diabatic forcing, and liquid water assimilation techniques are tested in a semi-implicit hydrostatic regional forecast model containing explicit representations of grid-scale cloud water and rainwater. Diabatic forcing, in conjunction with diabatic contributions in the initialization, is found to help the forecast retain the diabatic signal found in the liquid water or heating rate data, consequently reducing the spinup time associated with grid-scale precipitation processes. Both observational Special Sensor Microwave/Imager (SSM/I) and model-generated data are used. A physical retrieval method incorporating SSM/I radiance data is utilized to estimate the 3D distribution of precipitating storms. In the retrieval method the relationship between precipitation distributions and upwelling microwave radiances is parameterized, based upon cloud ensemble-radiative model simulations. Regression formulae relating vertically integrated liquid and ice-phase precipitation amounts to latent heating rates are also derived from the cloud ensemble simulations. Thus, retrieved SSM/I precipitation structures can be used in conjunction with the regression-formulas to infer the 3D distribution of latent heating rates. These heating rates are used directly in the forecast model to help initiate Tropical Storm Emily (21 September 1987). The 14-h forecast of Emily's development yields atmospheric precipitation water contents that compare favorably with coincident SSM/I estimates.

  17. Sea breeze forcing of estuary turbulence and air-water CO2 exchange

    Science.gov (United States)

    Orton, Philip M.; McGillis, Wade R.; Zappa, Christopher J.

    2010-07-01

    The sea breeze is often a dominant meteorological feature at the coastline, but little is known about its estuarine impacts. Measurements at an anchored catamaran and meteorological stations along the Hudson River and New York Bay estuarine system are used to illustrate some basic characteristics and impacts of the feature. The sea breeze propagates inland, arriving in phase with peak solar forcing at seaward stations, but several hours later at up-estuary stations. Passage of the sea breeze front raises the water-to-air CO2 flux by 1-2 orders of magnitude, and drives turbulence comparable to spring tide levels in the upper meter of the water column, where most primary productivity occurs in this highly turbid system. Modeling and observational studies often use remotely-measured winds to compute air-water fluxes (e.g., momentum, CO2), and this leads to a factor of two flux error on sea breeze days during the study.

  18. Low-noise humidity controller for imaging water mediated processes in atomic force microscopy

    Science.gov (United States)

    Gaponenko, I.; Gamperle, L.; Herberg, K.; Muller, S. C.; Paruch, P.

    2016-06-01

    We demonstrate the construction of a novel low-noise continuous flow humidity controller and its integration with a commercial variable-temperature atomic force microscope fluid cell, allowing precise control of humidity and temperature at the sample during nanoscale measurements. Based on wet and dry gas mixing, the design allows a high mechanical stability to be achieved by means of an ultrasonic atomiser for the generation of water-saturated gas, improving upon previous bubbler-based architectures. Water content in the flow is measured both at the inflow and outflow of the fluid cell, enabling the monitoring of water condensation and icing, and allowing controlled variation of the sample temperature independently of the humidity. To benchmark the performance of the controller, the results of detailed noise studies and time-based imaging of the formation of ice layers on highly oriented pyrolytic graphite are shown.

  19. Low-noise humidity controller for imaging water mediated processes in atomic force microscopy

    International Nuclear Information System (INIS)

    Gaponenko, I.; Gamperle, L.; Herberg, K.; Muller, S. C.; Paruch, P.

    2016-01-01

    We demonstrate the construction of a novel low-noise continuous flow humidity controller and its integration with a commercial variable-temperature atomic force microscope fluid cell, allowing precise control of humidity and temperature at the sample during nanoscale measurements. Based on wet and dry gas mixing, the design allows a high mechanical stability to be achieved by means of an ultrasonic atomiser for the generation of water-saturated gas, improving upon previous bubbler-based architectures. Water content in the flow is measured both at the inflow and outflow of the fluid cell, enabling the monitoring of water condensation and icing, and allowing controlled variation of the sample temperature independently of the humidity. To benchmark the performance of the controller, the results of detailed noise studies and time-based imaging of the formation of ice layers on highly oriented pyrolytic graphite are shown.

  20. 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......) 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...

  1. Polarizability expressions for predicting resonances in plasmonic and Mie scatterers

    Science.gov (United States)

    Colom, Rémi; Devilez, Alexis; Enoch, Stefan; Stout, Brian; Bonod, Nicolas

    2017-06-01

    Polarizability expressions are commonly used in optics and photonics to model light scattering by small particles. Models based on Taylor series of the scattering coefficients of the particles fail to predict the morphologic resonances hosted by dielectric particles. Here we propose to use the factorization of the special functions appearing in the expression of the Mie scattering coefficients to derive pointlike models. These models can be applied to reproduce both Mie resonances of dielectric particles and plasmonic resonances of metallic particles. They provide simple but robust tools to predict accurately the electric and magnetic Mie resonances in dielectric particles.

  2. On the magnetic polarizability tensor of US coinage

    Science.gov (United States)

    Davidson, John L.; Abdel-Rehim, Omar A.; Hu, Peipei; Marsh, Liam A.; O’Toole, Michael D.; Peyton, Anthony J.

    2018-03-01

    The magnetic dipole polarizability tensor of a metallic object gives unique information about the size, shape and electromagnetic properties of the object. In this paper, we present a novel method of coin characterization based on the spectroscopic response of the absolute tensor. The experimental measurements are validated using a combination of tests with a small set of bespoke coin surrogates and simulated data. The method is applied to an uncirculated set of US coins. Measured and simulated spectroscopic tensor responses of the coins show significant differences between different coin denominations. The presented results are encouraging as they strongly demonstrate the ability to characterize coins using an absolute tensor approach.

  3. 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.

  4. Pion and kaon polarizabilities in the quark confinement model

    International Nuclear Information System (INIS)

    Ivanov, M.A.; Mizutani, T.

    1992-01-01

    The quark confinement model (QCM) which is based on quark confinement and the composite nature of hadrons, is applied to the study of electromagnetic polarizabilities of the π and K mesons. The Compton scattering amplitude for pseudoscalar meson in the QCM obtains contributions from the following processes (or diagrams): (1) the photon scattering by a point charge, (2) diagrams which involve only one quark loop, (3) the scalar, vector, and axial meson exchanges. The presence of quark loops in QCM diagrams introduces nontrivial momentum dependences which do not exist in the effective Lagrangian scheme with only meson degrees of freedom

  5. Climatic and oceanic forcing of new, net, and diatom production in the North Water

    Science.gov (United States)

    Tremblay, Jean-Eric; Gratton, Yves; Fauchot, Juliette; Price, Neil M.

    New, net, and diatom production in the North Water were estimated during May to July 1998 from in vitro measurements of nitrate uptake and mesoscale temporal changes in the inventories of nitrate, silicate, oxygen, and inorganic carbon (DIC). Sampling stations were divided into two domains according to the position of the dominant water types: the silicate-rich Arctic water (SRAW) and Baffin Bay Water (BBW). BBW dominated in the southeast and was associated with relatively shallow upper mixed layers (UMLs) and weak horizontal advection. A phytoplankton bloom started in late April in BBW and grew slowly over 7 weeks, during which time the build-up of particulate organic nitrogen and carbon accounted for ca. 80% of the nitrate and DIC deficit, respectively. Over half of the new production (1.37 g C m -2 d -1) during this period was attributed to wind-driven replenishment of nitrate in the euphotic zone. The bloom culminated when seasonally declining winds and rising temperatures severed the UML from the deep nutrient reservoir. The same change in weather induced ice melt, stratification, and bloom development in northern SRAW, which had previously been characterized by deep UMLs. Collectively, the results imply that the timing and magnitude of blooms in the North Water are controlled by a succession of oceanic and climatic forcings. New C production in the North Water during April to July (1.11 g C m -2 d -1) was an order of magnitude higher than in adjacent waters and up to 8 times higher than in the Northeast Water polynya. As much as 80% of this production was mediated by diatoms >5 μm, suggesting potentially high and efficient C transfer to the herbivorous food web and deep waters.

  6. Non-contact quantification of laser micro-impulse in water by atomic force microscopy and its application for biomechanics

    Science.gov (United States)

    Hosokawa, Yoichiroh

    2011-12-01

    We developed a local force measurement system of a femtosecond laser-induced impulsive force, which is due to shock and stress waves generated by focusing an intense femtosecond laser into water with a highly numerical aperture objective lens. In this system, the force localized in micron-sized region was detected by bending movement of a cantilever of atomic force microscope (AFM). Here we calculated the bending movement of the AFM cantilever when the femtosecond laser is focused in water at the vicinity of the cantilever and the impulsive force is loaded on the cantilever. From the result, a method to estimate the total of the impulsive force at the laser focal point was suggested and applied to estimate intercellular adhesion strength.

  7. Comparison of two temperature control techniques in a forced water heater solar system

    Science.gov (United States)

    Hernández, E.; E Guzmán, R.; Santos, A.; Cordoba, E.

    2017-12-01

    a study on the performance of a forced solar heating system in which a comparative analysis of two control strategies, including the classic on-off control and PID control is presented. From the experimental results it was found that the two control strategies show a similar behaviour in the solar heating system forced an approximate settling time of 60 min and over-elongation 2°C for the two control strategies. Furthermore, the maximum temperature in the storage tank was 46°C and the maximum efficiency of flat plate collector was 76.7% given that this efficiency is the ratio of the energy of the radiation on the collector and the energy used to heat water. The efficiency obtained is a fact well accepted because the business efficiencies of flat plate collectors are approximately 70%.

  8. Forcing of a bottom-mounted circular cylinder by steep regular water waves at finite depth

    DEFF Research Database (Denmark)

    Paulsen, Bo Terp; Bredmose, Henrik; Bingham, Harry B.

    2014-01-01

    surface, but the strong nonlinear motion of the free surface was included. The numerical model was verified and validated by grid convergence and by comparison to relevant experimental measurements. First-order convergence towards an analytical solution was demonstrated and an excellent agreement...... with the experimental data was found. Time-domain computations of the normalized inline force history on the cylinder were analysed as a function of dimensionless wave height, water depth and wavelength. Here the dependence on depth was weak, while an increase in wavelength or wave height both lead to the formation...... at the back of the cylinder following the passage of the wave crest. The numerical computations were further analysed in the frequency domain. For a representative example, the secondary load cycle was found to be associated with frequencies above the fifth- and sixth-harmonic force component. For the third...

  9. Sea Breeze Forcing of Estuary Turbulence and Air-Water Exchanges

    Science.gov (United States)

    Orton, P. M.; McGillis, W. R.; Zappa, C. J.

    2010-12-01

    The sea breeze is often a dominant meteorological feature at the coastline, but little is known about its estuarine impacts. It arises on sunny days with weak synoptic weather forcing, due to O(100 km) scale atmospheric pressure differences that develop as a result of the different solar absorption properties of sea and land. Here, measurements at an anchored catamaran and meteorological stations along the Hudson River and New York Bay estuarine system are used to illustrate some basic characteristics and impacts of the feature. The sea breeze propagates inland, arriving in phase with peak solar forcing at seaward stations, but several hours later at up-estuary stations. Passage of the sea breeze front raises the water-to-air CO2 flux by 1-2 orders of magnitude, and drives turbulence comparable to spring tide levels in the upper meter of the water column, where most primary productivity occurs in this highly turbid system. Modeling and observational studies often use remotely-measured winds with quadratic parameterizations to compute air-water fluxes (e.g. momentum, CO2), and this leads to a factor of two flux error on sea breeze days during the study. We conclude with a survey of how common these features are in the Hudson as well as other estuaries.

  10. Weak-field Hall effect and static polarizability of Bloch electrons

    Czech Academy of Sciences Publication Activity Database

    Středa, Pavel; Jonckheere, T.

    2009-01-01

    Roč. 79, č. 11 (2009), 115115/1-115115/8 ISSN 1098-0121 R&D Projects: GA ČR GA202/08/0551 Institutional research plan: CEZ:AV0Z10100521 Keywords : Hall effect * magnetization * Bloch electrons electron polarizability * electron polarizability Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 3.475, year: 2009

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

    NARCIS (Netherlands)

    Hatlo, M. M.|info:eu-repo/dai/nl/412640678; van Roij, R.H.H.G.|info:eu-repo/dai/nl/152978984; 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

  12. Polarizability and alignment of dielectric nanoparticles in an external electric field: Bowls, dumbbells, and cuboids

    NARCIS (Netherlands)

    Kwaadgras, B.W.; Verdult, M.; Dijkstra, M.; van Roij, R.H.H.G.

    2011-01-01

    We employ the coupled dipole method to calculate the polarizability tensor of various anisotropic dielectric clusters of polarizable atoms, such as cuboid-, bowl-, and dumbbell-shaped nanoparticles. Starting from a Hamiltonian of a many-atom system, we investigate how this tensor depends on the size

  13. Numerical Study of Laminar Flow Forced Convection of Water-Al2O3 Nanofluids under Constant Wall Temperature Condition

    Directory of Open Access Journals (Sweden)

    Hsien-Hung Ting

    2015-01-01

    Full Text Available This numerical study is aimed at investigating the forced convection heat transfer and flow characteristics of water-based Al2O3 nanofluids inside a horizontal circular tube in the laminar flow regime under the constant wall temperature boundary condition. Five volume concentrations of nanoparticle, 0.1, 0.5, 1, 1.5, and 2 vol.%, are used and diameter of nanoparticle is 40 nm. Characteristics of heat transfer coefficient, Nusselt number, and pressure drop are reported. The results show that heat transfer coefficient of nanofluids increases with increasing Reynolds number or particle volume concentration. The heat transfer coefficient of the water-based nanofluid with 2 vol.% Al2O3 nanoparticles is enhanced by 32% compared with that of pure water. Increasing particle volume concentration causes an increase in pressure drop. At 2 vol.% of particle concentration, the pressure drop reaches a maximum that is nearly 5.7 times compared with that of pure water. It is important to note that the numerical results are in good agreement with published experimental data.

  14. (Environmental investigation of ground water contamination at Wright- Patterson Air Force Base, Ohio)

    Energy Technology Data Exchange (ETDEWEB)

    1991-10-01

    This Health and Safety Plan (HSP) was developed for the Environmental Investigation of Ground-water Contamination Investigation at Wright-Patterson Air Force Base near Dayton, Ohio, based on the projected scope of work for the Phase 1, Task 4 Field Investigation. The HSP describes hazards that may be encountered during the investigation, assesses the hazards, and indicates what type of personal protective equipment is to be used for each task performed. The HSP also addresses the medical monitoring program, decontamination procedures, air monitoring, training, site control, accident prevention, and emergency response.

  15. Statistical field theory description of inhomogeneous polarizable soft matter.

    Science.gov (United States)

    Martin, Jonathan M; Li, Wei; Delaney, Kris T; Fredrickson, Glenn H

    2016-10-21

    We present a new molecularly informed statistical field theory model of inhomogeneous polarizable soft matter. The model is based on fluid elements, referred to as beads, that can carry a net monopole of charge at their center of mass and a fixed or induced dipole through a Drude-type distributed charge approach. The beads are thus polarizable and naturally manifest attractive van der Waals interactions. Beyond electrostatic interactions, beads can be given soft repulsions to sustain fluid phases at arbitrary densities. Beads of different types can be mixed or linked into polymers with arbitrary chain models and sequences of charged and uncharged beads. By such an approach, it is possible to construct models suitable for describing a vast range of soft-matter systems including electrolyte and polyelectrolyte solutions, ionic liquids, polymerized ionic liquids, polymer blends, ionomers, and block copolymers, among others. These bead models can be constructed in virtually any ensemble and converted to complex-valued statistical field theories by Hubbard-Stratonovich transforms. One of the fields entering the resulting theories is a fluctuating electrostatic potential; other fields are necessary to decouple non-electrostatic interactions. We elucidate the structure of these field theories, their consistency with macroscopic electrostatic theory in the absence and presence of external electric fields, and the way in which they embed van der Waals interactions and non-uniform dielectric properties. Their suitability as a framework for computational studies of heterogeneous soft matter systems using field-theoretic simulation techniques is discussed.

  16. 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

  17. (Environmental investigation of ground water contamination at Wright-Patterson Air Force Base, Ohio)

    Energy Technology Data Exchange (ETDEWEB)

    1992-03-01

    An environmental investigation of ground water conditions has been undertaken at Wright-Patterson Air Force Base (WPAFB), Ohio to obtain data to assist in the evaluation of a potential removal action to prevent, to the extent practicable, migration of the contaminated ground water across Base boundaries. Field investigations were limited to the central section of the southwestern boundary of Area C and the Springfield Pike boundary of Area B. Further, the study was limited to a maximum depth of 150 feet below grade. Three primary activities of the field investigation were: (1) installation of 22 monitoring wells, (2) collection and analysis of ground water from 71 locations, (3) measurement of ground water elevations at 69 locations. Volatile organic compounds including trichloroethylene, perchloroethylene, and/or vinyl chloride were detected in concentrations exceeding Maximum Contaminant Levels (MCL) at three locations within the Area C investigation area. Ground water at the Springfield Pike boundary of Area B occurs in two primary units, separated by a thicker-than-expected clay layers. One well within Area B was determined to exceed the MCL for trichloroethylene.

  18. Polarizability and alignment of dielectric nanoparticles in an external electric field: bowls, dumbbells, and cuboids.

    Science.gov (United States)

    Kwaadgras, Bas W; Verdult, Maarten; Dijkstra, Marjolein; van Roij, René

    2011-10-07

    We employ the coupled dipole method to calculate the polarizability tensor of various anisotropic dielectric clusters of polarizable atoms, such as cuboid-, bowl-, and dumbbell-shaped nanoparticles. Starting from a Hamiltonian of a many-atom system, we investigate how this tensor depends on the size and shape of the cluster. We use the polarizability tensor to calculate the energy difference associated with turning a nanocluster from its least to its most favorable orientation in a homogeneous static electric field, and we determine the cluster dimension for which this energy difference exceeds the thermal energy such that particle alignment by the field is possible. Finally, we study in detail the (local) polarizability of a cubic-shaped cluster and present results indicating that, when retardation is ignored, a bulk polarizability cannot be reached by scaling up the system. © 2011 American Institute of Physics

  19. Effects on Water Management and Quality Characteristics of Ozone Application in Chicory Forcing Process: A Pilot System

    Directory of Open Access Journals (Sweden)

    Carlo Nicoletto

    2017-04-01

    Full Text Available Agriculture is the largest user of world water resources, accounting for 70% of all consumption. Reducing water consumption and increasing water use efficiency in agriculture are two of the main challenges that need to be faced in the coming decades. Radicchio Rosso di Treviso Tardivo (RTT is a vegetable that requires a water forcing process prior to final commercialization which presents a significant environmental impact due to the high water volumes used and then dispersed into the environment. The experiment was aimed at reducing the water use in the forcing process of RTT, by developing a pilot system with recycled water in a closed loop through ozone treatment. Concerning water quality, the redox potential value was higher in the ozonized system, whereas turbidity, pH and electrical conductivity of the ozonized system did not change significantly from the control. Yield and quality of plants obtained in the ozonized system did not significantly differ from the control plants except for the antioxidant activity that was higher in plants forced using the water treated with ozone. Our initial results suggest that the ozone treatment could be applied in the forcing process and is suitable for growers, saving up to 95% of water volumes normally used for this cultivation practice.

  20. Physics-based scoring of protein-ligand interactions: explicit polarizability, quantum mechanics and free energies.

    Science.gov (United States)

    Bryce, Richard A

    2011-04-01

    The ability to accurately predict the interaction of a ligand with its receptor is a key limitation in computer-aided drug design approaches such as virtual screening and de novo design. In this article, we examine current strategies for a physics-based approach to scoring of protein-ligand affinity, as well as outlining recent developments in force fields and quantum chemical techniques. We also consider advances in the development and application of simulation-based free energy methods to study protein-ligand interactions. Fuelled by recent advances in computational algorithms and hardware, there is the opportunity for increased integration of physics-based scoring approaches at earlier stages in computationally guided drug discovery. Specifically, we envisage increased use of implicit solvent models and simulation-based scoring methods as tools for computing the affinities of large virtual ligand libraries. Approaches based on end point simulations and reference potentials allow the application of more advanced potential energy functions to prediction of protein-ligand binding affinities. Comprehensive evaluation of polarizable force fields and quantum mechanical (QM)/molecular mechanical and QM methods in scoring of protein-ligand interactions is required, particularly in their ability to address challenging targets such as metalloproteins and other proteins that make highly polar interactions. Finally, we anticipate increasingly quantitative free energy perturbation and thermodynamic integration methods that are practical for optimization of hits obtained from screened ligand libraries.

  1. Coating thickness and coverage effects on the forces between silica nanoparticles in water.

    Science.gov (United States)

    Salerno, K Michael; Ismail, Ahmed E; Lane, J Matthew D; Grest, Gary S

    2014-05-21

    The structure and interactions of coated silica nanoparticles have been studied in water using molecular dynamics simulations. For 5 nm diameter amorphous silica nanoparticles, we studied the effects of varying the chain length and grafting density of polyethylene oxide on the nanoparticle coating's shape and on nanoparticle-nanoparticle effective forces. For short ligands of length n = 6 and n = 20 repeat units, the coatings are radially symmetric while for longer chains (n = 100) the coatings are highly anisotropic. This anisotropy appears to be governed primarily by chain length, with coverage playing a secondary role. For the largest chain lengths considered, the strongly anisotropic shape makes fitting to a simple radial force model impossible. For shorter ligands, where the coatings are isotropic, we found that the force between pairs of nanoparticles is purely repulsive and can be fit to the form (R/2r(core) - 1)(-b) where R is the separation between the center of the nanoparticles, r(core) is the radius of the silica core, and b is measured to be between 2.3 and 4.1.

  2. An investigation on steam-water two-phase forced convection boiling heat transfer in helical-coiled tubes

    International Nuclear Information System (INIS)

    Zhou Yunlong; Sun Bin; Chen Tingkuan; Chen Xuejun

    2002-01-01

    Two-phase flow forced convection boiling heat transfer on helical-coiled tubes has been systematically studied. The experiments have been done on high pressure water loop in Xi'an Jiaotong University. The test condition is as follows: system pressures 6.0 to 11 MPa, mass velocity 400 to 1200 kg/(m 2 ·s), helical diameter 1.37 m and helical angles 3.94 degree. Two-phase forced convection heat transfer coefficients are correlated as function of Lockhart-Martinelli parameter. Subcooling water and superheated vapor forced convection heat transfer coefficient are also presented and compared with other literatures

  3. Adhesion forces of the sea-water bacterium Paracoccus seriniphilus on titanium: Influence of microstructures and environmental conditions.

    Science.gov (United States)

    Davoudi, Neda; Huttenlochner, Katharina; Chodorski, Jonas; Schlegel, Christin; Bohley, Martin; Müller-Renno, Christine; Aurich, Jan C; Ulber, Roland; Ziegler, Christiane

    2017-11-06

    The bacterial attachment to surfaces is the first step of biofilm formation. This attachment is governed by adhesion forces which act between the bacterium and the substrate. Such forces can be measured by single cell force spectroscopy, where a single bacterium is attached to a cantilever of a scanning force microscope, and force-distance curves are measured. For the productive sea-water bacterium Paracoccus seriniphilus, pH dependent measurements reveal the highest adhesion forces at pH 4. Adhesion forces measured at salinities between 0% and 4.5% NaCl are in general higher for higher salinity. However, there is an exception for 0.9% where a higher adhesion force was measured than expected. These results are in line with zeta potential measurements of the bacterium, which also show an exceptionally low zeta potential at 0.9% NaCl. In the absence of macromolecular interactions, the adhesion forces are thus governed by (unspecific) electrostatic interactions, which can be adjusted by pH and ionic strength. It is further shown that microstructures on the titanium surface increase the adhesion force. Growth medium reduces the interaction forces dramatically, most probably through macromolecular bridging.

  4. [Environmental investigation of ground water contamination at Wright-Patterson Air Force Base, Ohio

    International Nuclear Information System (INIS)

    1992-04-01

    This Removal Action System Design has been prepared as a Phase I Volume for the implementation of the Phase II removal action at Wright-Patterson Air Force Base (WPAFB) near Dayton, Ohio. The objective of the removal action is to prevent, to the extent practicable, the migration of ground water contaminated with chlorinated volatile organic compounds (VOCS) across the southwest boundary of Area C. The Phase 1, Volume 9 Removal Action System Design compiles the design documents prepared for the Phase II Removal Action. These documents, which are presented in Appendices to Volume 9, include: Process Design, which presents the 30 percent design for the ground water treatment system (GWTS); Design Packages 1 and 2 for Earthwork and Road Construction, and the Discharge Pipeline, respectively; no drawings are included in the appendix; Design Package 3 for installation of the Ground Water Extraction Well(s); Design Package 4 for installation of the Monitoring Well Instrumentation; and Design Package 5 for installation of the Ground Water Treatment System; this Design Package is incorporated by reference because of its size

  5. A review on data and predictions of water dielectric spectra for calculations of van der Waals surface forces.

    Science.gov (United States)

    Wang, Jianlong; Nguyen, Anh V

    2017-12-01

    Van der Waals forces are one of the important components of intermolecular, colloidal and surface forces governing many phenomena and processes. The latest examples include the colloidal interactions between hydrophobic colloids and interfaces in ambient (non-degassed) water in which dissolved gases and nanobubbles are shown to affect the van der Waals attractions significantly. The advanced computation of van der Waals forces in aqueous systems by the Lifshitz theory requires reliable data for water dielectric spectra. In this paper we review the available predictions of water dielectric spectra for calculating colloidal and surface van der Waals forces. Specifically, the available experimental data for the real and imaginary parts of the complex dielectric function of liquid water in the microwave, IR and UV regions and various corresponding predictions of the water spectra are critically reviewed. The data in the UV region are critical, but the available predictions are still based on the outdated data obtained in 1974 (for frequency only up to 25.5eV). We also reviewed and analysed the experimental data obtained for the UV region in 2000 (for frequency up to 50eV) and 2015 (for frequency up to 100eV). The 1974 and 2000 data require extrapolations to higher frequencies needed for calculating the van der Waals forces but remain inaccurate. Our analysis shows that the latest data of 2015 do not require the extrapolation and can be used to reliably calculate van der Waals forces. The most recent water dielectric spectra gives the (non-retarded) Hamaker constant, A=5.20×10 -20 J, for foam films of liquid water. This review provides the most updated and reliable water dielectric spectra to compute van der Waals forces in aqueous systems. Copyright © 2017 Elsevier B.V. All rights reserved.

  6. Polarizability extraction of complementary metamaterial elements in waveguides for aperture modeling

    Science.gov (United States)

    Pulido-Mancera, Laura; Bowen, Patrick T.; Imani, Mohammadreza F.; Kundtz, Nathan; Smith, David

    2017-12-01

    We consider the design and modeling of metasurfaces that couple energy from guided waves to propagating wave fronts. To this purpose, we develop a comprehensive, multiscale dipolar interpretation for large arrays of complementary metamaterial elements embedded in a waveguide structure. Within this modeling technique, the detailed electromagnetic response of each metamaterial element is replaced by a polarizable dipole, described by means of an effective polarizability. In this paper, we present two methods to extract this effective polarizability. The first method invokes surface equivalence principles, averaging over the effective surface currents and charges induced in the element's surface in order to obtain the effective dipole moments, from which the effective polarizability can be inferred. The second method is based in the coupled-mode theory, from which a direct relationship between the effective polarizability and the amplitude coefficients of the scattered waves can be deduced. We demonstrate these methods on several variants of waveguide-fed metasurface elements (both one- and two-dimensional waveguides), finding excellent agreement between the two, as well as with the analytical expressions derived for circular and elliptical irises. With the effective polarizabilities of the metamaterial elements accurately determined, the radiated fields generated by a waveguide-fed metasurface can be found self-consistently by including the interactions between polarizable dipoles. The dipole description provides an effective perspective and computational framework for engineering metasurface structures such as holograms, lenses, and beam-forming arrays, among others.

  7. Multipolar Polarizabilities and Hyperpolarizabilities in the Sr Optical Lattice Clock

    Science.gov (United States)

    Porsev, S. G.; Safronova, M. S.; Safronova, U. I.; Kozlov, M. G.

    2018-02-01

    We address the problem of the lattice Stark shifts in the Sr clock caused by the multipolar M 1 and E 2 atom-field interactions and by the term nonlinear in lattice intensity and determined by the hyperpolarizability. We develop an approach to calculate hyperpolarizabilities for atoms and ions based on a solution of the inhomogeneous equation which allows us to effectively and accurately carry out complete summations over intermediate states. We apply our method to the calculation of the hyperpolarizabilities for the clock states in Sr. We also carry out an accurate calculation of the multipolar polarizabilities for these states at the magic frequency. Understanding these Stark shifts in optical lattice clocks is crucial for further improvement of the clock accuracy.

  8. Forced convective boiling of water inside helically coiled tube. Characteristics of oscillation of dryout point

    International Nuclear Information System (INIS)

    Nagai, Niro; Sugiyama, Kenta; Takeuchi, Masanori; Yoshikawa, Shinji; Yamamoto, Fujio

    2006-01-01

    The helically coiled tube of heat exchanger is used for the evaporator of prototype fast breeder reactor 'Monju'. This paper aims at the grasp of two-phase flow phenomena of forced convective boiling of water inside helical coiled tube, especially focusing on oscillation phenomena of dryout point. A glass-made helically coiled tube was used to observe the inside water boiling behavior flowing upward, which was heated by high temperature oil outside the tube. This oil was also circulated through a glass made tank to provide the heat source for water evaporation. The criterion for oscillation of dryout point was found to be a function of inlet liquid velocity and hot oil temperature. The observation results suggest the mechanism of dryout point oscillation mainly consists of intensive nucleate boiling near the dryout point and evaporation of thin liquid film flowing along the helical tube. In addition, the oscillation characteristics were experimentally confirmed. As inlet liquid velocity increases, oscillation amplitude also increases but oscillation cycle does not change so much. As hot oil temperature increases, oscillation amplitude and cycle gradually decreases. (author)

  9. (Environmental investigation of ground water contamination at Wright-Patterson Air Force Base, Ohio)

    Energy Technology Data Exchange (ETDEWEB)

    Thompson, Bill

    1991-10-01

    In April 1990, Wright-Patterson Air Force Base (WPAFB), initiated an investigation to evaluate a potential Comprehensive Environmental Response, Compensation, and Liability Act (CERCLA) removal action to prevent, to the extent practicable, the offsite migration of contaminated ground water from WPAFB. WPAFB retained the services of the Environmental Management Operations (EMO) and its principle subcontractor, International Technology Corporation (IT) to complete Phase 1 of the environmental investigation of ground-water contamination at WPAFB. Phase 1 of the investigation involves the short-term evaluation and potential design for a program to remove ground-water contamination that appears to be migrating across the western boundary of Area C, and across the northern boundary of Area B along Springfield Pike. Primarily, Task 4 of Phase 1 focuses on collection of information at the Area C and Springfield Pike boundaries of WPAFB. This Sampling and Analysis Plan (SAP) has been prepared to assist in completion of the Task 4 field investigation and is comprised of the Quality Assurance Project Plan (QAPP) and the Field Sampling Plan (FSP).

  10. Influence of ions on two-dimensional and three-dimensional atomic force microscopy at fluorite-water interfaces

    Science.gov (United States)

    Miyazawa, K.; Watkins, M.; Shluger, A. L.; Fukuma, T.

    2017-06-01

    Recent advancement in liquid-environment atomic force microscopy (AFM) has enabled us to visualize three-dimensional (3D) hydration structures as well as two-dimensional (2D) surface structures with subnanometer-scale resolution at solid-water interfaces. However, the influence of ions present in solution on the 2D- and 3D-AFM measurements has not been well understood. In this study, we perform atomic-scale 2D- and 3D-AFM measurements at fluorite-water interfaces in pure water and a supersaturated solution of fluorite. The images obtained in these two environments are compared to understand the influence of the ions in solution on these measurements. In the 2D images, we found clear difference in the nanoscale structures but no significant difference in the atomic-scale contrasts. However, the 3D force images show clear difference in the subnanometer-scale contrasts. The force contrasts measured in pure water largely agree with those expected from the molecular dynamics simulation and the solvent tip approximation model. In the supersaturated solution, an additional force peak is observed over the negatively charged fluorine ion site. This location suggests that the observed force peak may originate from cations adsorbed on the fluorite surface. These results demonstrate that the ions can significantly alter the subnanometer-scale force contrasts in the 3D-AFM images.

  11. 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.

  12. 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

  13. Assessing water resources in Azerbaijan using a local distributed model forced and constrained with global data

    Science.gov (United States)

    Bouaziz, Laurène; Hegnauer, Mark; Schellekens, Jaap; Sperna Weiland, Frederiek; ten Velden, Corine

    2017-04-01

    with NOAA stations and that MSWEP slightly overestimated precipitation amounts. On a daily basis, there were discrepancies in the peak timing and magnitude between measured precipitation and the global products. A bias between EU-WATCH and WFDEI temperature and potential evaporation was observed and to model the water balance correctly, it was needed to correct EU-WATCH to WFDEI mean monthly values. Overall, the available sources enabled rapid set-up of a hydrological model including the forcing of the model with a relatively good performance to assess water resources in Azerbaijan with a limited calibration effort and allow for a similar set-up anywhere in the world. Timing and quantification of peak volume remains a weakness in global data, making it difficult to be used for some applications (flooding) and for detailed calibration. Selecting and comparing different sources of global meteorological data is important to have a reliable set which improves model performance. - Beck et al., 2016. MSWEP: 3-hourly 0.25° global gridded precipitation (1979-2014) by merging gauge, satellite, and reanalysis data. Hydrol. Earth Syst. Sci. Discuss. - Dai Y. et al. ,2013. Development of a China Dataset of Soil Hydraulic Parameters Using Pedotransfer Functions for Land Surface Modeling. Journal of Hydrometeorology - Harding, R. et al., 2011., WATCH: Current knowledge of the Terrestrial global water cycle, J. Hydrometeorol. - Schellekens, J. et al., 2014. Rapid setup of hydrological and hydraulic models using OpenStreetMap and the SRTM derived digital elevation model. Environmental Modelling&Software - Wang-Erlandsson L. et al., 2016. Global Root Zone Storage Capacity from Satellite-Based Evaporation. Hydrology and Earth System Sciences - Weedon, G. et al., 2014. The WFDEI meteorological forcing data set: WATCH Forcing Data methodology applied to ERA-Interim reanalysis data, Water Resources Research.

  14. Nutrient variability in Subantarctic Mode Waters forced by the Southern Annular Mode and ENSO

    Science.gov (United States)

    Ayers, Jennifer M.; Strutton, Peter G.

    2013-07-01

    As the primary source of nutrients to the global thermocline, Subantarctic Mode Waters (SAMWs) play a key role in primary production and climate. Here we use repeat hydrographic World Ocean Circulation Experiment/Climate Variability and Predictability data to quantify interannual SAMW nutrient variability and its forcing. Pacific sector SAMW nutrients were significantly correlated with the Southern Annular Mode (SAM) and wind stress curl anomalies associated with a faster meridional overturning circulation (MOC). A stronger MOC results in greater upwelling of nutrients at high latitudes, increased Ekman transport of nutrients equatorward, and subduction of higher preformed nutrient loads in SAMWs. Australian sector SAMWs were significantly correlated with El Niño-Southern Oscillation (ENSO), likely due to its modulation of transport in the East Australian Current extension. Interannual variability in SAMW nutrients impacts downstream tropical export production by as much as 5-12% of the annual mean.

  15. Response of the Water Cycle of West Africa and Atlantic to Radiative Forcing by Saharan Dust

    Science.gov (United States)

    Lau, K. M.; Kim, Kyu-Myong; Sud, Yogesh C.; Walker, Gregory L.

    2010-01-01

    The responses of the atmospheric water cycle and climate of West Africa and the Atlantic to radiative forcing of Saharan dust are studied using the NASA finite volume general circulation model (fvGCM), coupled to a mixed layer ocean. We find evidence in support of the "elevated heat pump" (EHP) mechanism that underlines the responses of the atmospheric water cycle to dust forcing as follow. During the boreal summer, as a result of large-scale atmospheric feed back triggered by absorbing dust aerosols, rainfall and cloudiness are enhanced over the West Africa/Easter Atlantic ITCZ, and suppressed over the West Atlantic and Caribbean. region. Shortwave radiation absorption by dust warms the atmosphere and cools the surface, while long wave has the opposite response. The elevated dust layer warms the air over Nest Africa and the eastern Atlantic. The condensation heating associated with the induced deep convection drives and maintains an anomalous large-scale east-west overturning circulation with rising motion over West Africa/eastern Atlantic, and sinking motion over the Caribbean region. The response also includes a strengthening of the West African monsoon, manifested in northward shift of the West Africa precipitation over land, increased low-level westerlies flow over West Africa at the southern edge of the dust layer, and a near surface energy fluxes, resulting in cooling of the Nest African land and the eastern Atlantic, and a warming in the West Atlantic and Caribbean. The EHP effect is most effective for moderate to highly absorbing dusts, and becomes minimized for reflecting dust with single scattering albedo at 0.95 or higher.

  16. Study and modeling of fluctuating fluid forces exerted on fuel rods in pressurized water reactors

    International Nuclear Information System (INIS)

    Bhattacharjee, Saptarshi

    2016-01-01

    Flow-induced vibrations in a pressurized water reactor (PWR) core can cause fretting wear in the fuel rods. Due to friction, wear occurs at the contact locations between the spacer grid and the fuel rod. This could compromise the first safety barrier of the nuclear reactor by damaging the fuel rod cladding. In order to ensure the integrity of the cladding, it is necessary to know the random fluctuating forces acting on the rods. However, the spectra for these fluid forces are not well known. The goal of this PhD thesis was to use simple geometrical elements to check the reproducibility of realistic pressurized water reactor spacer grids. As a first step, large eddy simulations were performed on a concentric annular pipe for different mesh refinements using the CFD code Trio CFD (previously Trio U) developed by CEA. A mesh sensitivity study was performed to obtain an acceptable mesh for reproducing standard literature results. This information on mesh resolution was used when carrying out simulations using various geometric obstacles inside the pipe, namely, mixing vanes, circular spacer grid and a combination of square spacer grid with mixing vanes. The last of the three configurations is the closest to a realistic PWR fuel assembly. Structured mesh was generated for the annular pipe case and circular grid case. An innovative hybrid mesh was used for the two remaining cases of the mixing vanes and the square grid: keeping unstructured mesh around the obstacles and structured mesh in the rest of the domain. The inner wall of the domain was representative of the fuel rod cladding. Both hydraulic and wall pressure characteristics were analyzed for each case. The results for the square grid case were found to be an approximate combination of the mixing vane case and circular grid case. Simulation results were compared with experiments performed at CEA Cadarache. Some preliminary comparisons were also made with classical semi-empirical models. (author) [fr

  17. Intercomparison of radiative forcing calculations of stratospheric water vapour and contrails

    Energy Technology Data Exchange (ETDEWEB)

    Myhre, Gunnar [Dept. of Geosciences, Univ. of Oslo (Norway); Center for International Climate and Environmental Research-Oslo (CICERO), Oslo (Norway); Kvalevaag, Maria [Dept. of Geosciences, Univ. of Oslo (Norway); Raedel, Gaby; Cook, Jolene; Shine, Keith P. [Dept. of Meteorology, Univ. of Reading (United Kingdom); Clark, Hannah [CNRM/GAME Meteo France, Toulouse (France); Lab. d' Aerologie, Univ. de Toulouse (France); Karcher, Fernand [CNRM/GAME Meteo France, Toulouse (France); Markowicz, Krzysztof; Kardas, Aleksandra; Wolkenberg, Paulina [Inst. of Geophysics, Univ. of Warsaw (Poland); Balkanski, Yves [LSCE/IPSL, Lab. CEA-CNRS-UVSQ (France); Ponater, Michael [Deutsches Zentrum fuer Luft und Raumfahrt (DLR), Inst. fuer Physik der Atmosphaere, Oberpfaffenhofen (Germany); Forster, Piers; Rap, Alexandru [School of Earth and Environment, Univ. of Leeds (United Kingdom); Leon, Ruben Rodriguez de [Manchester Metropolitan Univ. (United Kingdom)

    2009-12-15

    Seven groups have participated in an intercomparison study of calculations of radiative forcing (RF) due to stratospheric water vapour (SWV) and contrails. a combination of detailed radiative transfer schemes and codes for global-scale calculations have been used, as well as a combination of idealized simulations and more realistic global-scale changes in stratospheric water vapour and contrails. Detailed line-by-line codes agree within about 15% for longwave (LW) and shortwave (SW) RF, except in one case where the difference is 30%. Since the LW and SW RF due to contrails and SWV changes are of opposite sign, the differences between the models seen in the individual LW and SW components can be either compensated or strengthened in the net RF. and thus in relative terms uncertainties are much larger for the net RF. Some of the models used for global-scale simulations of changes in SWV and contrails differ substantially in RF from the more detailed radiative transfer schemes. For the global-scale calculations we use a method of weighting the results to calculate a best estimate based on their performance compared to the more detailed radiative transfer schemes in the idealized simulations. (orig.)

  18. Evaluating Force-Field London Dispersion Coefficients Using the Exchange-Hole Dipole Moment Model.

    Science.gov (United States)

    Mohebifar, Mohamad; Johnson, Erin R; Rowley, Christopher N

    2017-12-12

    London dispersion interactions play an integral role in materials science and biophysics. Force fields for atomistic molecular simulations typically represent dispersion interactions by the 12-6 Lennard-Jones potential using empirically determined parameters. These parameters are generally underdetermined, and there is no straightforward way to test if they are physically realistic. Alternatively, the exchange-hole dipole moment (XDM) model from density-functional theory predicts atomic and molecular London dispersion coefficients from first principles, providing an innovative strategy to validate the dispersion terms of molecular-mechanical force fields. In this work, the XDM model was used to obtain the London dispersion coefficients of 88 organic molecules relevant to biochemistry and pharmaceutical chemistry and the values compared with those derived from the Lennard-Jones parameters of the CGenFF, GAFF, OPLS, and Drude polarizable force fields. The molecular dispersion coefficients for the CGenFF, GAFF, and OPLS models are systematically higher than the XDM-calculated values by a factor of roughly 1.5, likely due to neglect of higher order dispersion terms and premature truncation of the dispersion-energy summation. The XDM dispersion coefficients span a large range for some molecular-mechanical atom types, suggesting an unrecognized source of error in force-field models, which assume that atoms of the same type have the same dispersion interactions. Agreement with the XDM dispersion coefficients is even poorer for the Drude polarizable force field. Popular water models were also examined, and TIP3P was found to have dispersion coefficients similar to the experimental and XDM references, although other models employ anomalously high values. Finally, XDM-derived dispersion coefficients were used to parametrize molecular-mechanical force fields for five liquids-benzene, toluene, cyclohexane, n-pentane, and n-hexane-which resulted in improved accuracy in the

  19. 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

  20. 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.

  1. 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.

  2. 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.

  3. Electric birefringence and streaming-electric birefringence of synthesized imogolite: the anisotropy of electric polarizability.

    Science.gov (United States)

    Matsumoto, Mitsuhiro; Koibuchi, Sae; Hayashi, Naoki

    2007-04-15

    Imogolite synthesized from sodium orthosilicate and aluminum trichloride was fractionated into four fractions by centrifuging at 12,000 x g (1h). The supernatant, which did not deposit by three times centrifugations, was used for all measurements. The signal of birefringence under a reversing electric pulse showed that the permanent dipole moment is negligibly small at low fields. The electric birefringence under a rectangular electric pulse is positive. The saturated value is proportional to the concentration of imogolite in the range of 0-0.1mg/ml and decreases rapidly with an increase of added salt concentration for NaCl and AgNO(3). It slightly depends on the pH of solution and is biggest in pure water. Then we have determined the anisotropy of electric polarizability (Deltaalpha) for imogolite in pure water at 0.05 mg/ml. Deltaalpha we obtained from the method decreases rapidly at low fields and slowly at high fields as shown in references [M. Matsumoto, Colloids Surf. A 148 (1999) 75, M. Matsumoto, Biophys. Chem. 58 (1996) 173]. It is approximately shown by the following expression, Deltaalpha=Deltaalpha(infinity)+(Deltaalpha(0)-Deltaalpha(infinity))/(1+KE), (Deltaalpha(0):Deltaalpha at E=0, Deltaalpha(infinity):Deltaalpha at E=infinity). Using this relation we can draw the curve of electric birefringence as a function of electric field and compare it with experimental values. The results, when Deltaalpha(0)=1.17x10(-28)Fm(2), Deltaalpha(infinity)=0.005x10(-28)Fm(2) and K=0.00031 m/V, are in good agreement with each other. In order to explain the reason why the anisotropy of electric polarizability rapidly decreases with an increase of electric field we propose that the difference of electrophoretic mobility between parts of colloidal particle causes the orientation of a rod like particle. The theoretical electric birefringence as a function of electric field we obtained is considerably in good agreement with the experimental values.

  4. Density functional for van der Waals forces accounts for hydrogen bond in benchmark set of water hexamers

    DEFF Research Database (Denmark)

    Kelkkanen, Kari André; Lundqvist, Bengt; Nørskov, Jens Kehlet

    2009-01-01

    A recent extensive study has investigated how various exchange-correlation (XC) functionals treat hydrogen bonds in water hexamers and has shown traditional generalized gradient approximation and hybrid functionals used in density-functional (DF) theory to give the wrong dissociation-energy trend...... of low-lying isomers and van der Waals (vdW) dispersion forces to give key contributions to the dissociation energy. The question raised whether functionals that incorporate vdW forces implicitly into the XC functional predict the correct lowest-energy structure for the water hexamer and yield accurate...

  5. Analytical gradients for MP2, double hybrid functionals, and TD‐DFT with polarizable embedding described by fluctuating charges

    Science.gov (United States)

    Carnimeo, Ivan; Cappelli, Chiara

    2015-01-01

    A polarizable quantum mechanics (QM)/ molecular mechanics (MM) approach recently developed for Hartree–Fock (HF) and Kohn–Sham (KS) methods has been extended to energies and analytical gradients for MP2, double hybrid functionals, and TD‐DFT models, thus allowing the computation of equilibrium structures for excited electronic states together with more accurate results for ground electronic states. After a detailed presentation of the theoretical background and of some implementation details, a number of test cases are analyzed to show that the polarizable embedding model based on fluctuating charges (FQ) is remarkably more accurate than the corresponding electronic embedding based on a fixed charge (FX) description. In particular, a set of electronegativities and hardnesses has been optimized for interactions between QM and FQ regions together with new repulsion–dispersion parameters. After validation of both the numerical implementation and of the new parameters, absorption electronic spectra have been computed for representative model systems including vibronic effects. The results show remarkable agreement with full QM computations and significant improvement with respect to the corresponding FX results. The last part of the article provides some hints about computation of solvatochromic effects on absorption spectra in aqueous solution as a function of the number of FQ water molecules and on the use of FX external shells to improve the convergence of the results. © 2015 The Authors. Journal of Computational Chemistry Published by Wiley Periodicals, Inc. PMID:26399473

  6. The electric polarizability of a particle bound by a one-dimensional ionic crystal

    International Nuclear Information System (INIS)

    Balderas, Daniel; González, Gabriel

    2013-01-01

    We consider the problem of a particle confined to a one-dimensional ionic crystal of finite length modeled by repulsive and attractive delta functions and subject to the application of an external constant electric field. Exact expressions for the electric polarizability of the system via the Dalgarno–Lewis technique are obtained in second order perturbation theory. The study uncovers the behavior of the electric polarizability as a function of the number of ions in the system. (paper)

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

    Energy Technology Data Exchange (ETDEWEB)

    Ganguly, Jayanta [Department of Chemistry, Brahmankhanda Basapara High School, Basapara, Birbhum 731 215, 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)

    2014-06-25

    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{sub xx} and α{sub 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.

  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. 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

  10. Simulated interannual variability of the Greenland Sea deep water formation and its connection to surface forcing

    Science.gov (United States)

    Haekkinen, Sirpa

    1995-01-01

    A fully prognostic Arctic ice-ocean model is used to study the interannual variability of deepwater formation in the Greenland Sea Gyre based on the simulations for the Arctic ice-ocean system for the period 1955 and 1960 - 1985. The model uses monthly climatology for thermodynamic forcing components (such as air temperature and cloudiness), together with constant annual net precipitation and river runoff. The daily wind forcing is derived from analyzed sea level air pressures from the National Center for Atmospheric Research (NCAR). In summary, the model shows that the occurence of deep convection in the Greenland Sea Gyre is controlled by the extensive Fram Strait ice export and/or local wind conditions in the Greenland Sea. In the latter case the weakening of the local wind curl allows the Polar Front to move eastward. The movement of the Polar Front causes adverse ice conditions, often together with much larger than normal ice export from the Arctic, such as in 1968, which can block convection in the gyre. The density difference between upper and lower layers is investigated as an indication of water mass formation through convection, occurring as strong diffusion in the model. The model-simulated density difference between the average top 100 m and deep levels reveals that the period 1960 - 1985 had only a few distinct years with weak stratification, and, especially, the model predicts no deep convection since the nid-1970s. The common factor for the years of the weakest decrease of the model-predicted heat content of the upper 2000 m which can, to a high degree, be explained by local heat loss.

  11. Contributing recharge areas to water-supply wells at Wright-Patterson Air Force Base, Ohio

    Science.gov (United States)

    Sheets, R.A.

    1994-01-01

    Wright-Patterson Air Force Base, in southwestern Ohio, has operated three well fields--Area B, Skeel Road, and the East Well Fields--to supply potable water for consumption and use for base activities. To protect these well fields from contamination and to comply with the Ohio Wellhead Protection Plan, the Base is developing a wellhead-protection program for the well fields. A three-dimensional, steady-state ground-water-flow model was developed in 1993 to simulate heads in (1) the buried-valley aquifer system that is tapped by the two active well fields, and in (2) an upland bedrock aquifer that may supply water to the wells. An advective particle-tracking algorithm that requires estimated porosities and simulated heads was used to estimate ground-water-flow pathlines and traveltimes to the active well fields. Contributing recharge areas (CRA's)--areas on the water table that contribute water to a well or well field--were generated for 1-, 5-, and 10-year traveltimes. Results from the simulation and subsequent particle tracking indicate that the CRA's for the Skeel Road Well Fields are oval and extend north- ward, toward the Mad River, as pumping at the well field increases. The sizes of the 1-, 5-, and 10-year CRA's of Skeel Road Well Field, under maximum pumping conditions, are approximately 0.5, 1.5 and 3.2 square miles, respectively. The CRA's for the Area B Well Field extend to the north, up the Mad River Valley; as pumping increases at the well field, the CRA's extend up the Mad River Valley under Huffman Dam. The sizes of the 1-, 5-, and 10-year CRA's of Area B Well Field, under maximum pumping conditions, are approximately 0.1, 0.5, and 0.9 square miles, respectively. The CRA's for the East Well Field are affected by nearby streams under average pumping conditions. The sizes of the 1-, 5-, and 10-year CRA's of the East Well Field, under maximum pumping conditions, are approximately 0.2, 1.2, and 2.4 square miles, respectively. However, as pumping increases

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

    DEFF Research Database (Denmark)

    List, Nanna Holmgaard; Beerepoot, Maarten; 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...... 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...

  13. Atomic-scale processes at the fluorite-water interface visualized by frequency modulation atomic force microscopy

    OpenAIRE

    Kobayashi, Naritaka; Itakura, Shiro; Asakawa, Hitoshi; Fukuma, Takeshi

    2013-01-01

    The crystal growth and dissolution processes of a fluorite (CaF 2) crystal have attracted much attention due to the importance in the industrial, environmental, and medical applications. While previous studies clarified nanoscale processes at the fluorite-water interface, atomic-scale origins of the processes have yet to be understood. In this study, we have investigated atomic-scale processes at the fluorite-water interface by frequency modulation atomic force microscopy (FM-AFM). We perform...

  14. Stark effect, polarizability, and electroabsorption in silicon nanocrystals

    Science.gov (United States)

    Bulutay, Ceyhun; Kulakci, Mustafa; Turan, Raşit

    2010-03-01

    Demonstrating the quantum-confined Stark effect (QCSE) in silicon nanocrystals (NCs) embedded in oxide has been rather elusive, unlike the other materials. Here, the recent experimental data from ion-implanted Si NCs is unambiguously explained within the context of QCSE using an atomistic pseudopotential theory. This further reveals that the majority of the Stark shift comes from the valence states which undergo a level crossing that leads to a nonmonotonic radiative recombination behavior with respect to the applied field. The polarizability of embedded Si NCs including the excitonic effects is extracted over a diameter range of 2.5-6.5 nm, which displays a cubic scaling, α=cDNC3 , with c=2.436×10-11C/(Vm) , where DNC is the NC diameter. Finally, based on intraband electroabsorption analysis, it is predicted that p -doped Si NCs will show substantial voltage tunability, whereas n -doped samples should be almost insensitive. Given the fact that bulk silicon lacks the linear electro-optic effect as being a centrosymmetric crystal, this may offer a viable alternative for electrical modulation using p -doped Si NCs.

  15. Variability along the Atlantic water pathway in the forced Norwegian Earth System Model

    Science.gov (United States)

    Langehaug, H. R.; Sandø, A. B.; Årthun, M.; Ilıcak, M.

    2018-03-01

    The growing attention on mechanisms that can provide predictability on interannual-to-decadal time scales, makes it necessary to identify how well climate models represent such mechanisms. In this study we use a high (0.25° horizontal grid) and a medium (1°) resolution version of a forced global ocean-sea ice model, utilising the Norwegian Earth System Model, to assess the impact of increased ocean resolution. Our target is the simulation of temperature and salinity anomalies along the pathway of warm Atlantic water in the subpolar North Atlantic and the Nordic Seas. Although the high resolution version has larger biases in general at the ocean surface, the poleward propagation of thermohaline anomalies is better resolved in this version, i.e., the time for an anomaly to travel northward is more similar to observation based estimates. The extent of these anomalies can be rather large in both model versions, as also seen in observations, e.g., stretching from Scotland to northern Norway. The easternmost branch into the Nordic and Barents Seas, carrying warm Atlantic water, is also improved by higher resolution, both in terms of mean heat transport and variability in thermohaline properties. A more detailed assessment of the link between the North Atlantic Ocean circulation and the thermohaline anomalies at the entrance of the Nordic Seas reveals that the high resolution is more consistent with mechanisms that are previously published. This suggests better dynamics and variability in the subpolar region and the Nordic Seas in the high resolution compared to the medium resolution. This is most likely due a better representation of the mean circulation in the studied region when using higher resolution. As the poleward propagation of ocean heat anomalies is considered to be a key source of climate predictability, we recommend that similar methodology presented herein should be performed on coupled climate models that are used for climate prediction.

  16. What is the Time Scale for Orbital Forcing of the Martian Water Cycle?

    Science.gov (United States)

    Hecht, M. H.

    2003-01-01

    Calculation of the periodic variations in the martian orbital parameters by Ward and subsequent refinements to the theory have inspired numerous models of variation of the martian water cycle. Most of these models have focused on variations in planetary obliquity on a both a short-term (110 kyr) time scale as well as larger oscillations occuring over millions of years. To a lesser extent, variations in planetary eccentricity have also been considered. The third and fastest mode of variation, the precession of the longitude of perihelion, has generally been deemphasized because, among the three parameters, it is the only one that does not change the integrated annual insolation. But as a result of this precession, the asymmetry in peak summer insolation between the poles exceeds 50%, with the maximum cycling between poles every 25.5 kyrs. The relative contribution of these different elements to orbital forcing of climate takes on particular importance in the context of apparently recent waterrelated features such as gullies or polar layered deposits (PLD). Christensen, for example, recently indentified mantling of heavily gullied crater walls as residual dust-covered snow deposits that were responsible for the formation of the gullies in a previous epoch. Christensen assumed that the snow was originally deposited at a period of high obliquity which was stabilized against sublimation by a lag deposit of dust. It is suggested here that not obliquity, but the shortterm oscillations associated with precession of the perihelion may play the dominant role in the formation of gullies, major strata in the polar layered deposits (PLD), and other water-related features.

  17. Transverse structure of tidal flow, residual flow and sediment concentration in estuaries: sensitivity to tidal forcing and water depth

    NARCIS (Netherlands)

    Huijts, K.M.H.|info:eu-repo/dai/nl/304831867; de Swart, H.E.|info:eu-repo/dai/nl/073449725; Schramkowski, G.P.; Schuttelaars, H.M.

    2011-01-01

    An analytical and a numerical model are used to understand the response of velocity and sediment distributions over Gaussian-shaped estuarine cross-sections to changes in tidal forcing and water depth. The estuaries considered here are characterized by strong mixing and a relatively weak

  18. Host and adsorbate dynamics in silicates with flexible frameworks: Empirical force field simulation of water in silicalite

    Science.gov (United States)

    Bordat, Patrice; Cazade, Pierre-André; Baraille, Isabelle; Brown, Ross

    2010-03-01

    Molecular dynamics simulations are performed on the pure silica zeolite silicalite (MFI framework code), maintaining via a new force field both framework flexibility and realistic account of electrostatic interactions with adsorbed water. The force field is similar to the well-known "BKS" model [B. W. H. van Beest et al., Phys. Rev. Lett. 64, 1955 (1990)], but with reduced partial atomic charges and reoptimized covalent bond potential wells. The present force field reproduces the monoclinic to orthorhombic transition of silicalite. The force field correctly represents the hydrophobicity of pure silica silicalite, both the adsorption energy, and the molecular diffusion constants of water. Two types of adsorption, specific and weak unspecific, are predicted on the channel walls and at the channel intersection. We discuss molecular diffusion of water in silicalite, deducing a barrier to crossing between the straight and the zigzag channels. Analysis of the thermal motion shows that at room temperature, framework oxygen atoms incurring into the zeolite channels significantly influence the dynamics of adsorbed water.

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

    International Nuclear Information System (INIS)

    Hedegård, Erik Donovan; Olsen, Jógvan Magnus Haugaard; Knecht, Stefan; Kongsted, Jacob; Jensen, Hans Jørgen Aagaard

    2015-01-01

    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, molecular properties such as excitation energies and oscillator strengths can be obtained. The PE-MC-srDFT method and the additional terms required for linear response have been implemented in a development version of DALTON. To benchmark the PE-MC-srDFT approach against the literature data, we have investigated the low-lying electronic excitations of acetone and uracil, both immersed in water solution. The PE-MC-srDFT results are consistent and accurate, both in terms of the calculated solvent shift and, unlike regular PE-MCSCF, also with respect to the individual absolute excitation energies. 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 to CASSCF/CASPT2 benchmarks

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

    Science.gov (United States)

    Hedegârd, Erik Donovan; Olsen, Jógvan Magnus Haugaard; Knecht, Stefan; Kongsted, Jacob; Jensen, Hans Jørgen Aagaard

    2015-03-01

    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, molecular properties such as excitation energies and oscillator strengths can be obtained. The PE-MC-srDFT method and the additional terms required for linear response have been implemented in a development version of Dalton. To benchmark the PE-MC-srDFT approach against the literature data, we have investigated the low-lying electronic excitations of acetone and uracil, both immersed in water solution. The PE-MC-srDFT results are consistent and accurate, both in terms of the calculated solvent shift and, unlike regular PE-MCSCF, also with respect to the individual absolute excitation energies. 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 to CASSCF/CASPT2 benchmarks.

  1. 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.

  2. Spin polarizabilities and characteristics of spin-one hadrons related to parity nonconservation in the Duffin-Kemmer-Petiau formalism

    International Nuclear Information System (INIS)

    Vakulina, E.V.; Maksimenko, N.V.

    2017-01-01

    Using the relativistic-invariant effective tensor representation of the Lagrangians of the two-photon interaction with hadrons within the Duffin-Kemmer-Petiau formalism, the spin polarizabilities of the spin 1 particles that are characteristic of spin 1/2 hadrons have been determined. Along with this, new spin polarizabilities of spin 1 particles have been determined, that are related to the presence of the tensor polarizabilities.

  3. Open Water Processes of the San Francisco Estuary: From Physical Forcing to Biological Responses

    Directory of Open Access Journals (Sweden)

    Wim Kimmerer

    2004-02-01

    Full Text Available This paper reviews the current state of knowledge of the open waters of the San Francisco Estuary. This estuary is well known for the extent to which it has been altered through loss of wetlands, changes in hydrography, and the introduction of chemical and biological contaminants. It is also one of the most studied estuaries in the world, with much of the recent research effort aimed at supporting restoration efforts. In this review I emphasize the conceptual foundations for our current understanding of estuarine dynamics, particularly those aspects relevant to restoration. Several themes run throughout this paper. First is the critical role physical dynamics play in setting the stage for chemical and biological responses. Physical forcing by the tides and by variation in freshwater input combine to control the movement of the salinity field, and to establish stratification, mixing, and dilution patterns throughout the estuary. Many aspects of estuarine dynamics respond to interannual variation in freshwater flow; in particular, abundance of several estuarine-dependent species of fish and shrimp varies positively with flow, although the mechanisms behind these relationships are largely unknown. The second theme is the importance of time scales in determining the degree of interaction between dynamic processes. Physical effects tend to dominate when they operate at shorter time scales than biological processes; when the two time scales are similar, important interactions can arise between physical and biological variability. These interactions can be seen, for example, in the response of phytoplankton blooms, with characteristic time scales of days, to stratification events occurring during neap tides. The third theme is the key role of introduced species in all estuarine habitats; particularly noteworthy are introduced waterweeds and fishes in the tidal freshwater reaches of the estuary, and introduced clams there and in brackish water. The

  4. Numerical modeling of the response of Ceará continental shelf waters to wind stress forcing

    Directory of Open Access Journals (Sweden)

    Jacyra Soares

    1996-01-01

    Full Text Available Ceará shelf waters response to steady and transicnt wind forcing, from Ponta Cajuais (04°42'S, 37°19.5'W to Ponta de Itapagé (02°50.5'S, 40000'W, was studied using a hydrodynamic numerical model. The finitc difference model was based upon the equations for a barotropic ocean in general form: advective and quadratic surface and bottom stress terms were included. Seasonal differences in the shelf waters response were characterized by simulation of summer and winter forcing. Such experiments wcre conducted for both f and equatorial beta plane domains, without significative differences in the results. Transient shelf waters response were investigated using surface winds from the Fortaleza airport , during the period extending from 14/03 to 25/03n9. Model results were compared to current data collected during the same period; modeled currents were able to roughly describe observed current pattem, but not current intensity.A resposta das águas da plataforma continental do Ceará, de Ponta Cajuais (04°42'S, 37° 19,5'W, à forçante do vento estacionária e transiente foi estudada através de um modelo numérico hidrodinâmico. O modelo, na forma de diferenças finitas, utiliza as equações do movimento e da continuidade de massa para um oceano barotr6pico no caso mais geral: estão incluídos os termos advectivos, bem como o atrito com o fundo e a tensão de cisalhamento do vento, ambos parametrizados na forma quadrática. Variações sazonais na resposta estacionária das águas da plataforma continental, da área estudada, foram caracterizadas pela simulação das condições de verão e inverno da região. Os experimentos foram realizados no plano f e no plano p equatorial sem diferenças significativas nos resultados. A resposta transiente das águas da plataforma continental, da região escolhida, foi investigada usando uma série temporal de vento de superfície do Aeroporto de Fortaleza do período de 14 à 25 de março. O per

  5. Influence of ions on two-dimensional and three-dimensional atomic force microscopy at fluorite-water interfaces

    OpenAIRE

    Miyazawa, Keisuke; Watkins, Matthew Benjamin; Shluger, Alexander L.; Fukuma, Takeshi

    2017-01-01

    Recent advancement in liquid-environment atomic force microscopy (AFM) has enabled us to visualize three-dimensional (3D) hydration structures as well as two-dimensional (2D) surface structures with subnanometer-scale resolution at solid-water interfaces. However, the influence of ions present in solution on the 2D- and 3D-AFM measurements has not been well understood. In this study, we perform atomic-scale 2D- and 3D-AFM measurements at fluorite-water interfaces in pure water and a supersatu...

  6. The Effects of Air-Borne Water Mist on a Forced Convection Boundary Layer Flame over a Non-Charring Solid

    National Research Council Canada - National Science Library

    Ndubizu, Chuka

    2003-01-01

    This report presents preliminary results of an experimental study of water mist suppression of forced flow boundary layer flames over a non-charring solid, where fine water mist was introduced with the incoming air...

  7. An integrated model for the assessment of global water resources - Part 1: Input meteorological forcing and natural hydrological cycle modules

    Science.gov (United States)

    Hanasaki, N.; Kanae, S.; Oki, T.; Masuda, K.; Motoya, K.; Shen, Y.; Tanaka, K.

    2007-10-01

    An integrated global water resources model was developed consisting of six modules: land surface hydrology, river routing, crop growth, reservoir operation, environmental flow requirement estimation, and anthropogenic water withdrawal. It simulates both natural and anthropogenic water flow globally (excluding Antarctica) on a daily basis at a spatial resolution of 1°×1° (longitude and latitude). The simulation period is 10 years, from 1986 to 1995. This first part of the two-feature report describes the input meteorological forcing and natural hydrological cycle modules of the integrated model, namely the land surface hydrology module and the river routing module. The input meteorological forcing was provided by the second Global Soil Wetness Project (GSWP2), an international land surface modeling project. Several reported shortcomings of the forcing component were improved. The land surface hydrology module was developed based on a bucket type model that simulates energy and water balance on land surfaces. Simulated runoff was compared and validated with observation-based global runoff data sets and observed streamflow records at 32 major river gauging stations around the world. Mean annual runoff agreed well with earlier studies at global, continental, and continental zonal mean scales, indicating the validity of the input meteorological data and land surface hydrology module. In individual basins, the mean bias was less than ±20% in 14 of the 32 river basins and less than ±50% in 24 of the basins. The performance was similar to the best available precedent studies with closure of energy and water. The timing of the peak in streamflow and the shape of monthly hydrographs were well simulated in most of the river basins when large lakes or reservoirs did not affect them. The results indicate that the input meteorological forcing component and the land surface hydrology module provide a framework with which to assess global water resources, with the potential

  8. Influence of orbital forcing and solar activity on water isotopes in precipitation during the mid- and late Holocene

    Directory of Open Access Journals (Sweden)

    S. Dietrich

    2013-01-01

    Full Text Available In this study we investigate the impact of mid- and late Holocene orbital forcing and solar activity on variations of the oxygen isotopic composition in precipitation. The investigation is motivated by a recently published speleothem δ18O record from the well-monitored Bunker Cave in Germany. The record reveals some high variability on multi-centennial to millennial scales that does not linearly correspond to orbital forcing. Our model study is based on a set of novel climate simulations performed with the atmosphere general circulation model ECHAM5-wiso enhanced by explicit water isotope diagnostics. From the performed model experiments, we derive the following major results: (1 the response of both orbital and solar forcing lead to changes in surface temperatures and δ18O in precipitation with similar magnitudes during the mid- and late Holocene. (2 Past δ18O anomalies correspond to changing temperatures in the orbital driven simulations. This does not hold true if an additional solar forcing is added. (3 Two orbital driven mid-Holocene experiments, simulating the mean climate state approximately 5000 and 6000 yr ago, yield very similar results. However, if an identical additional solar activity-induced forcing is added, the simulated changes of surface temperatures as well as δ18O between both periods differ. We conclude from our simulation results that non-linear effects and feedbacks of the orbital and solar activity forcing substantially alter the δ18O in precipitation pattern and its relation to temperature change.

  9. 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](-).

  10. Mean force potential of interaction between Na+ and Cl- ions in planar nanopores in contact with water under pressure

    Science.gov (United States)

    Shevkunov, S. V.

    2017-11-01

    The mean force potential (MFP) of interaction between counterions Na+ and Cl- in a planar nanopore with structureless hydrophobic walls is calculated via computer simulation under the condition that the nanopore is in contact with water at an external pressure that exceeds the saturation pressure but remains insufficient to fill the nanopore with water. For a nanopore with a liquid phase, the MFP dependence on the interionic distance indicates the dissociation of an ion pair into two hydrated ions in a nanopore that is not completely filled with water. Fluctuations in the number of water molecules drawn into the interionic space decisively influence the dissociation. The attraction between counterions, averaged over thermal fluctuations, depends largely on the pore width and grows as the shielding of the ions' electric field by water molecules in a narrow pore diminishes. The contributions from energy and entropy to the free energy of hydration are analyzed.

  11. Interannual Variation in Offshore Advection of Amazon-Orinoco Plume Waters: Observations, Forcing Mechanisms, and Impacts

    Science.gov (United States)

    Fournier, S.; Vandemark, D. C.; Gaultier, L.; Lee, T.; Jonsson, B. F.; Gierach, M. M.

    2017-12-01

    Sea surface salinity (SSS) and sea surface temperature (SST) variations in the tropical Atlantic east of the Lesser Antilles, a region impacted by freshwater advection from the Amazon and Orinoco Rivers have potential implications to late-summer tropical cyclones (TCs). This study examines these variations during late summer and their forcing mechanisms using observations. During the period 2010-2014, the largest difference in plume-affected area, defined as the extent covered by SSS lower than 35.5 pss, is found between 2011 and 2014. Plume waters covered 92% (60%) of the study region in 2011 (2014) with the averaged SSS in the study region being 2-pss lower in 2011. Lagrangian particle tracking based on satellite-derived ocean currents is used to diagnose the impacts of the river plumes on SSS and SST during 2010-2014. Northward freshwater flux in the summer of 2014 is significantly weaker than those in 2010-2013. This is not due to interannual discharge variability, but significant changes in eddy-driven transport and cross-shore winds. In particular, the stronger cross-shore wind in May 2014 restricted offshore freshwater flow, leading to a smaller extent of the plume-affected area. Persistent SST gradients are often found near the plume edge, which may have implication to ocean-atmosphere coupling associated with TC-related convection. SST in the study region is 1°C higher in 2010 than in other years, and is related to basin-scale ocean-atmosphere processes. Interannual variation in Amazon advective pathways and the associated SSS changes are also influenced by changes in the ITCZ position between 2011 and 2014.

  12. An integrated model for the assessment of global water resources Part 1: Model description and input meteorological forcing

    Science.gov (United States)

    Hanasaki, N.; Kanae, S.; Oki, T.; Masuda, K.; Motoya, K.; Shirakawa, N.; Shen, Y.; Tanaka, K.

    2008-07-01

    To assess global water availability and use at a subannual timescale, an integrated global water resources model was developed consisting of six modules: land surface hydrology, river routing, crop growth, reservoir operation, environmental flow requirement estimation, and anthropogenic water withdrawal. The model simulates both natural and anthropogenic water flow globally (excluding Antarctica) on a daily basis at a spatial resolution of 1°×1° (longitude and latitude). This first part of the two-feature report describes the six modules and the input meteorological forcing. The input meteorological forcing was provided by the second Global Soil Wetness Project (GSWP2), an international land surface modeling project. Several reported shortcomings of the forcing component were improved. The land surface hydrology module was developed based on a bucket type model that simulates energy and water balance on land surfaces. The crop growth module is a relatively simple model based on concepts of heat unit theory, potential biomass, and a harvest index. In the reservoir operation module, 452 major reservoirs with >1 km3 each of storage capacity store and release water according to their own rules of operation. Operating rules were determined for each reservoir by an algorithm that used currently available global data such as reservoir storage capacity, intended purposes, simulated inflow, and water demand in the lower reaches. The environmental flow requirement module was newly developed based on case studies from around the world. Simulated runoff was compared and validated with observation-based global runoff data sets and observed streamflow records at 32 major river gauging stations around the world. Mean annual runoff agreed well with earlier studies at global and continental scales, and in individual basins, the mean bias was less than ±20% in 14 of the 32 river basins and less than ±50% in 24 basins. The error in the peak was less than ±1 mo in 19 of the 27

  13. High-precision measurements and theoretical calculations of indium excited-state polarizabilities

    Science.gov (United States)

    Vilas, N. B.; Wang, B.-Y.; Rupasinghe, P. M.; Maser, D. L.; Safronova, M. S.; Safronova, U. I.; Majumder, P. K.

    2018-02-01

    We report measurements of the scalar and tensor static polarizabilities of the 115In7 p1 /2 and 7 p3 /2 excited states using two-step diode laser spectroscopy in an atomic beam. These scalar polarizabilities are one to two orders of magnitude larger than for lower-lying indium states due to the close proximity of the 7 p and 6 d states. For the scalar polarizabilities, we find values (in atomic units) of 1.811 (4 ) ×105a03 and 2.876 (6 ) ×105a03 for the 7 p1 /2 and 7 p3 /2 states, respectively. We determine the tensor polarizability component of the 7 p3 /2 state to be -1.43 (18 ) ×104a03 . These measurements set high-precision benchmarks of the transition properties for highly excited states in trivalent atomic systems. We also present ab initio calculations of these quantities and other In polarizabilities using two high-precision relativistic methods to make a global comparison of the accuracies of the two approaches. The precision of the experiment is sufficient to differentiate between the two theoretical methods as well as to allow precise determination of the indium 7 p -6 d matrix elements. The results obtained in this paper are applicable to other heavier and more complicated systems, and provide much needed guidance for the development of even more precise theoretical approaches.

  14. Polarizable crystals in apocrine sweat gland tumors: A series of 3 cases.

    Science.gov (United States)

    Johnson, Gina; Gardner, Jerad M; Shalin, Sara C

    2017-08-01

    Polarizable calcium oxalate (CaOx) crystals have been well documented in breast biopsies, generally associated with benign apocrine metaplasia. In contrast, polarizable crystals are only rarely reported in skin adnexal neoplasms. We report 3 different cases of sweat gland tumors with polarizable crystals morphologically suggestive of CaOx: 1 apocrine hidrocystoma and 2 tubular apocrine adenomas. The histologic features were examined in 3 cases. Clinical presentation summary included 2 males and 1 female, ages 53 to 74 years, with lesions located on the left cheek, inferior vertex scalp and the left eyebrow. All 3 cases showed polarizable, geometric, plate-like and fractured, colorless crystals within the lumens of the neoplasm. Of note, these crystals were seen only on the toluidine blue-stained section of Case #1, but were not present on the corresponding permanent section. We hypothesize that polarizable crystals may be present in sweat gland neoplasms more often than previously documented, but that they may often dissolve with routine processing, accounting for their rare visibility. We highlight this rare finding, and suggest that it may be underreported. We only noted this finding in benign apocrine tumors; further investigation would be necessary to determine whether these crystals are also seen in other cutaneous adnexal neoplasms. © 2017 John Wiley & Sons A/S. Published by John Wiley & Sons Ltd.

  15. Detailed On-Water Measurements of Blade Forces and Stroke Efficiencies in Sprint Canoe

    Directory of Open Access Journals (Sweden)

    Stephen Tullis

    2018-03-01

    Full Text Available Measurements of blade forces are made using a load cell mounted between the blade and shaft of a modified paddle. All six force components and moments are measured simultaneously to give a full picture of blade hydrodynamic forces as the centre of pressure on the blade varies throughout the stroke. Blade orientation was also measured using inertial measurement units, one on the blade shaft, and the other on the canoe giving the relative position of blade with respect to the boat, as well as boat speed, acceleration and motion. Testing of the instrumented paddle was undertaken by one of the authors, an ex-national team athlete. The measured forces (and propulsive/vertical forces are analyzed in detail through the stroke and as stroke averages. Various measures of propulsive efficiency are proposed using either the input force and propulsive force, or using input force and boat speed, and can be used for stroke analysis, or as training tools/targets.

  16. Interaction and dynamics of ambient water adlayers on graphite probed using AFM voltage nanolithography and electrostatic force microscopy

    International Nuclear Information System (INIS)

    Gowthami, T; Raina, Gargi; Kurra, Narendra

    2014-01-01

    In this work, we report the impact of the interaction and dynamics of increasing ambient water adlayers on etch patterns on a hydrophobic highly oriented pyrolytic graphite (HOPG) surface obtained using atomic force microscopy (AFM) voltage nanolithography in contact mode by applying a positive bias to the sample. The changes in the dimensions of the etch patterns were investigated as a function of the increasing number of water adlayers present on the HOPG, which is varied by changing the time interval since HOPG cleavage. Changes in the width of the etch patterns and the surrounding water droplets were monitored with time, using intermittent-contact-mode AFM. Electrostatic force microscopy (EFM) has been employed to study the charged nature of the etch patterns and the neighboring water film with time. The width of the etch patterns made on freshly cleaved HOPG shows an increase of ∼33% over 48 h, whereas nine-day-old cleaved HOPG shows a 79% increase over the same period. No changes in the dimensions are observed while imaging in a nitrogen atmosphere soon after lithography. In ambient conditions, the EFM phase shift of the patterns shows a large change of ∼84–88% over 30 h. This study demonstrates the effect of the stored electrostatic energy of a polarized ice-like water adlayer, resulting in changes in the dimensions of the etch patterns long after lithography, whereas liquid-like water droplets do not affect the etch patterns. (paper)

  17. The role of the complete Coriolis force in cross-equatorial transport of the Antarctic Bottom Water

    Science.gov (United States)

    Stewart, Andrew; Dellar, Paul

    2010-05-01

    We investigate the equatorial crossing of the Antarctic Bottom Water using a shallow water model that includes the complete Coriolis force. Most theoretical models of the atmosphere and ocean neglect the component of the Coriolis force associated with the horizontal component of the Earth's rotation vector, the so-called traditional approximation. This approximation is typically justified on the basis that ratio of the ocean depth to the Rossby radius of deformation is negligibly small, H-Rd ≪ 1. However, the steep topography and weak stratification in the abyssal ocean magnify the role of the non-traditional component of the Coriolis force. This is most pronounced in equatorial regions, where the traditional component of the Coriolis force is weakest and the non-traditional component is strongest. The inclusion of the complete Coriolis force gives rise to a range of very long sub-inertial waves, whose frequencies lie below the inertial frequency, in the two-layer shallow water equations. These waves have a dramatically different structure to their traditional counterparts, particularly when the stratification is weak. We focus on the flow of the Antarctic Bottom Water from the Brazil Basin in the western South Atlantic to the Guiana Basin in the western North Atlantic. In this region, the current traverses a deep channel directed westwards and very slightly northwards across the equator. Previous attempts to model this flow have struggled to explain why the cross-equatorial transport is so high, with around 2.0-2.2 Sv exiting at the northern end of the channel. We present analytical and numerical solutions of the non-traditional shallow water equations for the cross-equatorial flow of the Antarctic Bottom Water. We obtain analytical solutions by considering the steady-state flow of a single layer of shallow water through a northwesterly channel with a simple geometry. We assume zero potential vorticity, as it may be shown that fluid whose potential vorticity q

  18. 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.)

  19. 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.

  20. 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

  1. Evaluation of Technical and Utility Programmatic Challenges With Residential Forced-Air Integrated Space/Water Heat Systems

    Energy Technology Data Exchange (ETDEWEB)

    Kingston, Tim [Partnership for Advanced Residential Retrofit, Des Plaines, IL (United States); Vadnal, Hillary [Partnership for Advanced Residential Retrofit, Des Plaines, IL (United States); Scott, Shawn [Partnership for Advanced Residential Retrofit, Des Plaines, IL (United States); Kalensky, Dave [Partnership for Advanced Residential Retrofit, Des Plaines, IL (United States)

    2016-12-01

    This multi-unit field demonstration of combined space and water heating (combi) systems was conducted to help document combi system installation and performance issues that needed to be addressed through research. The objective of the project was to put commercialized forced-air tankless combi units into the field through local contractors that were trained by manufacturers and GTI staff under the auspices of utility-implemented ETPs.

  2. Systematic processes of land use/land cover change to identify relevant driving forces: implications on water quality.

    Science.gov (United States)

    Teixeira, Zara; Teixeira, Heliana; Marques, João C

    2014-02-01

    Land use and land cover (LULC) are driving forces that potentially exert pressures on water bodies, which are most commonly quantified by simply obtained aggregated data. However, this is insufficient to detect the drivers that arise from the landscape change itself. To achieve this objective one must distinguish between random and systematic transitions and identify the transitions that show strong signals of change, since these will make it possible to identify the transitions that have evolved due to population growth, industrial expansion and/or changes in land management policies. Our goal is to describe a method to characterize driving forces both from LULC and dominant LULC changes, recognizing that the presence of certain LULC classes as well as the processes of transition to other uses are both sources of stress with potential effects on the condition of water bodies. This paper first quantifies the driving forces from LULC and also from processes of LULC change for three nested regions within the Mondego river basin in 1990, 2000 and 2006. It then discusses the implications for the environmental water body condition and management policies. The fingerprint left on the landscape by some of the dominant changes found, such as urbanization and industrial expansion, is, as expected, low due to their proportion in the geographic regions under study, yet their magnitude of change and consistency reveal strong signals of change regarding the pressures acting in the system. Assessing dominant LULC changes is vital for a comprehensive study of driving forces with potential impacts on water condition. © 2013.

  3. The Effect of Coriolis Force on the Formation of Dip on the Free Surface of Water Draining from a Tank

    Energy Technology Data Exchange (ETDEWEB)

    Jo, Jong Chull; Kang, Dong Gu; Kim, Hho Jhung; Roh, Kyung Wan; Yune, Young Gill [Korea Institute of Nuclear Safety, Daejeon (Korea, Republic of)

    2007-10-15

    For the case of RWT (refueling water tank) connecting to the ECC (emergency core cooling) line, it can be surmised that there is a possibility of ECC pump failure due to air ingression into the ECC supply line even before the RWT is drained away. Therefore, it is important to check if the operational limit of the RWT water level is set at a value higher than the critical height that causes a dip formation on the free surface of a draining liquid. In the previous work, such complex unsteady flow fields both in a simple water tank and in the RWT at the Korean standard nuclear power plant have been simulated using the CFX5.10 code which is well-known as one of the well-validated commercial CFD (Computational Fluid Dynamics) codes. However, for the simplicity of those calculations the Coriolis force has not been taken into account. Thus, in the present paper, the effect of Coriolis force-induced vortex flow on the dip formation of dip has been investigated for the simple water tank to confirm validity of the previous work. To do this the unsteady flow fields accompanied by vortex in the simple water tank has been simulated using the CFX5.10 code.

  4. Hydrogeology and simulation of ground-water flow at Arnold Air Force Base, Coffee and Franklin counties, Tennessee

    Science.gov (United States)

    Haugh, C.J.; Mahoney, E.N.

    1994-01-01

    The U.S. Air Force at Arnold Air Force Base (AAFB), in Coffee and Franklin Counties, Tennessee, is investigating ground-water contamination in selected areas of the base. This report documents the results of a comprehensive investigation of the regional hydrogeology of the AAFB area. Three aquifers within the Highland Rim aquifer system, the shallow aquifer, the Manchester aquifer, and the Fort Payne aquifer, have been identified in the study area. Of these, the Manchester aquifer is the primary source of water for domestic use. Drilling and water- quality data indicate that the Chattanooga Shale is an effective confining unit, isolating the Highland Rim aquifer system from the deeper, upper Central Basin aquifer system. A regional ground-water divide, approximately coinciding with the Duck River-Elk River drainage divide, underlies AAFB and runs from southwest to northeast. The general direction of most ground-water flow is to the north- west or to the northwest or to the southeast from the divide towards tributary streams that drain the area. Recharge estimates range from 4 to 11 inches per year. Digital computer modeling was used to simulate and provide a better understanding of the ground-water flow system. The model indicates that most of the ground-water flow occurs in the shallow and Manchester aquifers. The model was most sensitive to increases in hydraulic conductivity and changes in recharge rates. Particle-tracking analysis from selected sites of ground-water contamination indicates a potential for contami- nants to be transported beyond the boundary of AAFB.

  5. A Fractionally Ionic Approach to Polarizability and van der Waals Many-Body Dispersion Calculations.

    Science.gov (United States)

    Gould, Tim; Lebègue, Sébastien; Ángyán, János G; Bučko, Tomáš

    2016-12-13

    By explicitly including fractionally ionic contributions to the polarizability of a many-component system, we are able to significantly improve on previous atom-wise many-body van der Waals approaches with essentially no extra numerical cost. For nonionic systems, our method is comparable in accuracy to existing approaches. However, it offers substantial improvements in ionic solids, e.g., producing better polarizabilities by over 65% in some cases. It has particular benefits for two-dimensional transition metal dichalcogenides and interactions of H 2 with modified coronenes, ionic systems of nanotechnological interest. It thus offers an efficient improvement on existing approaches, valid for a wide range of systems.

  6. Static electric dipole polarizabilities of An5+/6+ and AnO2+/2+ (An = U, Np, and Pu) ions

    International Nuclear Information System (INIS)

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

    2014-01-01

    The parallel components of static electric dipole polarizabilities have been calculated for the lowest lying spin-orbit states of the penta- and hexavalent oxidation states of the actinides (An) U, Np, and Pu, in both their atomic and molecular diyl ion forms (An 5+/6+ and AnO 2 +/2+ ) using the numerical finite-field technique within a four-component relativistic framework. The four-component Dirac-Hartree-Fock method formed the reference for MP2 and CCSD(T) calculations, while multireference Fock space coupled-cluster (FSCC), intermediate Hamiltonian Fock space coupled-cluster (IH-FSCC) and Kramers restricted configuration interaction (KRCI) methods were used to incorporate additional electron correlation. It is observed that electron correlation has significant (∼5 a.u. 3 ) impact upon the parallel component of the polarizabilities of the diyls. To the best of our knowledge, these quantities have not been previously reported and they can serve as reference values in the determination of various electronic and response properties (for example intermolecular forces, optical properties, etc.) relevant to the nuclear fuel cycle and material science applications. The highest quality numbers for the parallel components (α zz ) of the polarizability for the lowest Ω levels corresponding to the ground electronic states are (in a.u. 3 ) 44.15 and 41.17 for UO 2 + and UO 2 2+ , respectively, 45.64 and 41.42 for NpO 2 + and NpO 2 2+ , respectively, and 47.15 for the PuO 2 + ion

  7. MDVRY: a polarizable classical molecular dynamics package for biomolecules

    Science.gov (United States)

    Souaille, M.; Loirat, H.; Borgis, D.; Gaigeot, M. P.

    2009-02-01

    The MDVRY classical molecular dynamics package is presented for the study of biomolecules in the gas and liquid phase. Electrostatic polarization has been implemented in the formalism of point induced dipoles following the model of Thole. Two schemes have been implemented for the calculation of induced dipoles, i.e. resolution of the self-consistent equations and a 'Car-Parrinello' dynamical approach. In this latter, the induced dipoles are calculated at each time step of the dynamics through the dynamics of additional degrees of freedom associated with the dipoles. This method saves computer time and allows to study polarized solvated proteins at a very low CPU cost. The program is written in C-language and runs on LINUX machines. A detailed manual of the code is given. The main features of the package are illustrated taking on examples of proteins in the gas phase or immersed in liquid water. Program summaryProgram title: MDVRY Catalogue identifier: AEBY_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEBY_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 39 156 No. of bytes in distributed program, including test data, etc.: 277 197 Distribution format: tar.bz2 Programming language: C Computer: Linux machines with FFTW Fourier Transform package installed Operating system: Linux machines, SUSE & RedHat distributions Classification: 3, 16.13, 23 External routines: FFTW ( http://www.fftw.org/) Nature of problem: Molecular Dynamics Software package. Solution method: Velocity Verlet algorithm. The implemented force field is composed of intra-molecular interactions and inter-molecular interactions (electrostatics, polarization, van der Waals). Polarization is accounted through induced point dipoles at each atomic site. Supplementary degrees of freedom are

  8. Forced and combined convection of water in a vertical seven-rod bundle with P/D = 1.38

    International Nuclear Information System (INIS)

    El-Genk, M.S.; Bedrose, S.D.; Rao, D.V.

    1990-01-01

    Heat transfer experiments of forced turbulent and laminar, and combined laminar downflows of water are conducted in a uniformly heated, triangularly arranged, seven-rod bundle having a pitch-to-diameter ratio of 1.38. In the forced flow experiments Reynolds number (Re) ranged from 1200 to 24 800 and Prandtl number (Pr) from 6.8 to 9.0, while in the combined convection experiments Re varied from 148 to 3800, Grashof number (Gr q ) from 1.3 x 10 5 to 3 x 10 6 , and Richardson number (Ri) from 0.01 to 9. The data in the forced turbulent and the laminar flow regimes are in good agreement with the upflow correlations (within ±10%). Also, the transition between these two regimes, occurring at Re = 3800, is the same as that for the upflow condition. In the laminar flow regime, the flow entering the heated section is hydrodynamically developing while the flow in the heated section is thermally developed. The transition from forced laminar to combined convection occurred at Ri = 0.1, which is an order of magnitude lower than that for upflow. The combined convection data are correlated by superimposing the correlations for forced laminar and natural laminar flows as: Nu C,L =[Nu F,L 3 + Nu N,L 3 ] 1/3 , for upflow and Nu C,L =[Nu F,L 2 -Nu N,L 2 ] 1/2 , for downflow, where Nu C,L , Nu F,L and Nu N,L are the Nusselt number for combined laminar flow, forced laminar flow and natural laminar flow respectively. These correlations are within ±11 and ±15% of the upflow and downflow data, respectively. (author)

  9. Prediction of Impact Pressures, Forces, and Moments During Vertical and Oblique Water Entry

    Science.gov (United States)

    1977-01-15

    coefficient (p - p.)/(1/2 P V 2 ciý. drag coefficient assuming a constant model velocity CD (drag force)/(l/2 p VI )/( TD /4) 2 2 C (force along x... 1jJ d 1j d d dJ . d dJJ d. IIW1AW W W bJw w w w w w w t hIJWaJ IJL.~aJWaJW~J~hIIL w I- I- ~ 0 lid 60 .4 UC - * N- * w abj M N 14 4 M*PC u* 0 00N -* N

  10. Effects of clamping force on the water transport and performance of a PEM (proton electrolyte membrane) fuel cell with relative humidity and current density

    International Nuclear Information System (INIS)

    Cha, Dowon; Ahn, Jae Hwan; Kim, Hyung Soon; Kim, Yongchan

    2015-01-01

    The clamping force should be applied to a proton electrolyte membrane (PEM) fuel cell due to its structural characteristics. The clamping force affects the ohmic and mass transport resistances in the PEM fuel cell. In this study, the effects of the clamping force on the water transport and performance characteristics of a PEM fuel cell are experimentally investigated with variations in the relative humidity and current density. The water transport characteristics were analyzed by calculating the net drag coefficient. The ohmic resistance decreased with the increase in the clamping force due to the reduced contact resistance and more even membrane hydration. However, the mass transport resistance increased with the increase in the clamping force due to the gas diffusion layer compression. The net drag coefficient decreased with the increase in the clamping force due to high water back-diffusion. Additionally, the relationship between the total resistance and the net drag coefficient was investigated. - Highlights: • Effects of clamping force on the performance of a PEM fuel cell are investigated. • Water transport characteristics are analyzed using net drag coefficient. • Ohmic resistance decreased with clamping force, but mass transport resistance increased. • Net drag coefficient decreased with the increase in clamping force. • Total resistance was significantly degraded for a net drag coefficient below 0.2.

  11. Force fields for monovalent and divalent metal cations in TIP3P water based on thermodynamic and kinetic properties

    Science.gov (United States)

    Mamatkulov, Shavkat; Schwierz, Nadine

    2018-02-01

    Metal cations are essential in many vital processes. In order to capture the role of different cations in all-atom molecular dynamics simulations of biological processes, an accurate parametrization is crucial. Here, we develop force field parameters for the metal cations Li+, Na+, K+, Cs+, Mg2+, Ca2+, Sr2+, and Ba2+ in combination with the TIP3P water model that is frequently used in biomolecular simulations. In progressing toward improved force fields, the approach presented here is an extension of previous efforts and allows us to simultaneously reproduce thermodynamic and kinetic properties of aqueous solutions. We systematically derive the parameters of the 12-6 Lennard-Jones potential which accurately reproduces the experimental solvation free energy, the activity derivative, and the characteristics of water exchange from the first hydration shell of the metal cations. In order to reproduce all experimental properties, a modification of the Lorentz-Berthelot combination rule is required for Mg2+. Using a balanced set of solution properties, the optimized force field parameters aim to capture the fine differences between distinct metal cations including specific ion binding affinities and the kinetics of cation binding to biologically important anionic groups.

  12. A model with charges and polarizability for CS₂ in an ionic liquid

    Indian Academy of Sciences (India)

    The environment of a solute molecule in an ionic liquid is likely to have large fluctuating electrostatic fields, and so the electrostatic properties of such a solute including its charge distribution and its polarizability may make a difference to both its static and dynamic properties. We have developed a new model forthe static ...

  13. Bulkiness versus anisotropy: The optimal shape of polarizable Brownian nanoparticles for alignment in electric fields

    NARCIS (Netherlands)

    Kwaadgras, B.W.; Dijkstra, M.; van Roij, R.H.H.G.

    2012-01-01

    Self-assembly and alignment of anisotropic colloidal particles are important processes that can be influenced by external electric fields. However, dielectric nanoparticles are generally hard to align this way because of their small size and low polarizability. In this work, we employ the coupled

  14. The Dynamic Electric Polarizability of a Particle Bound by a Double Delta Potential

    Science.gov (United States)

    Maize, M. A.; Smetanka, J. J.

    2008-01-01

    In this paper we derive an expression for the dynamic electric polarizability of a particle bound by a double delta potential for frequencies below and above the absolute value of the particle's ground state energy. The derived expression will be used to study some of the fundamental features of the system and its representation of real systems.…

  15. 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

  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. Transcendental-function representation of Stark-modified hydrogenic states and atomic dipole polarizability

    Energy Technology Data Exchange (ETDEWEB)

    Bhattacharya, A.; Talukdar, B. [Department of Physics, Visva-Bharati University, Santiniketan (India); Banerji, G. [Mathematics Department, BU, Burdwan (India); Roy, U. [Theoretical Physics Department, IACS, Calcutta (India)

    1998-01-30

    A differential equation approach to the perturbation theoretic correction for excited hydrogenic states is introduced. The radial equations for the problem are solved in terms of known transcendental functions and the method to determine the complete primitive is discussed. The constructed perturbative correction to the wavefunction is adapted to evaluate the dipole polarizability of hydrogenic atoms. (author)

  18. A model with charges and polarizability for CS2 in an ionic liquid

    Indian Academy of Sciences (India)

    RUTH M LYNDEN-BELL

    : CS2(C) and ring C1; red-dashed: CS2(S) and ring C1: .... The red curve shows the probability distribution of induced dipoles on the C site (which is purely axial as the polarizability is axial). The values of the C site dipole follow a Gaussian.

  19. Quadrupole polarizabilities of the pion in the Nambu-Jona-Lasinio model

    International Nuclear Information System (INIS)

    Hiller, B.; Broniowski, W.; Osipov, A.A.; Blin, A.H.

    2009-01-01

    The electromagnetic dipole and quadrupole polarizabilities of the neutral and charged pions are calculated in the Nambu-Jona-Lasinio model. Our results agree with the recent experimental analysis of these quantities based on dispersion sum rules. Comparison is made with the results from the chiral perturbation theory.

  20. The static polarizability and second hyperpolarizability of fullerenes and carbon nanotubes

    NARCIS (Netherlands)

    Jensen, L; Astrand, PO; Mikkelsen, KV

    2004-01-01

    Utilizing a point-dipole interaction model, we present an investigation of the static polarizability and second hyperpolarizability of fullerenes and carbon nanotubes by varying their structure. The following effects are investigated: (1) the length dependence of the components of the static

  1. ''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

  2. 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

    produces a large enhancement of the real and imaginary parts of the renormalized polarizability. We show that the imaginary part can be changed by a factor of up to 100 relative to its value in the absence of graphene. We also show that the resonance in the case of the grating is narrower than...

  3. 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

  4. 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...

  5. 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

    that the polarizability tensor is necessary to correct long-range behavior of DFT functionals used in electron-molecule scattering calculations. The impact of such a long-range correction is demonstrated on elastic and vibrationally inelastic electron collisions with adamantane, a molecule representing a large polyatomic...

  6. Water transport through graphene oxide membranes: the roles of driving forces.

    Science.gov (United States)

    Chong, J Y; Wang, B; Li, K

    2018-02-21

    Graphene oxide (GO) membranes have shown excellent selectivities in nanofiltration and pervaporation. However, the water transport mechanisms in the unique membrane laminar structure are still not well understood, especially in pervaporation which involves selective permeation and evaporation. Herein, water transport in GO membranes was tested under two different modes: pressure-driven permeation and pervaporation. The pure water flux was found to be 1-2 orders of magnitude higher in pervaporation due to the large capillary pressure induced by evaporation. The water flux in pervaporation was suggested to be limited by evaporation at room temperature but surface diffusion at high temperature.

  7. The influence of van der Waals forces on the state of water in the shallow subsurface of Mars

    Science.gov (United States)

    Möhlmann, Diedrich T. F.

    2008-05-01

    Microscopic liquid layers of water can evolve via adsorption on grain and mineral surfaces at and in the soil of the surface of Mars. The upper parts of these layers will start to freeze at temperatures clearly below the freezing point of bulk water (freezing point depression). A sandwich structure with layers of ice (top), liquid water (in between) and mineral surface (bottom) can evolve. The properties of the interfacial water (of adsorption water and premelted ice) on grain surfaces are described by a sandwich-model of a layer of liquid-like adsorption water between the adsorbing mineral surface layer and an upper ice layer. It is shown that the thickness or number of mono-layers of the interfacial water (of adsorption water and premelted ice) depends on temperature and atmospheric relative humidity. The derived equations for the sandwich model fit well to a known phenomenological relation between thickness of the liquid layer and relative humidity, and can be a tool to estimate or to determine for appropriate materials Hamaker's constant for van der Waals interactions on grains and in porous media. The curvature of grain surfaces is shown to have no remarkable effects for particles in the μm-range and larger. The application of these equations to thermo-physical conditions on Mars shows that the thickness of frost-layers, which can evolve over several hours on cooling surface parts of Mars, is typically of the order or a few tenths of one millimeter or less. This is in agreement with observations. Furthermore, an equation is derived, which relates the freezing point depression for van der Waals force governed interfacial water to the value of the Hamaker constant, to the latent heat of solidification, to the mass density of water ice, and to the thickness of the liquid-like layer. Again, this equation fits well to a known phenomenological relation between freezing point depression and thickness of the liquid-like layer. The derived equation shows that the

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

    Science.gov (United States)

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

    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

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

    Science.gov (United States)

    Jaeckel, Greta; Braeckevelt, Mareike

    2017-04-01

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

  11. 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.

  12. Molecular dynamics investigation of water-exchange reactions on lanthanide ions in water/1-ethyl-3-methylimidazolium trifluoromethylsufate ([EMIm][OTf])

    Science.gov (United States)

    Tu, Yi-Jung; Lin, Zhijin; Allen, Matthew J.; Cisneros, G. Andrés

    2018-01-01

    We report a kinetic study of the water exchange on lanthanide ions in water/[1-ethyl-3-methylimidazolium][trifluoromethylsufate] (water/[EMIm][OTf]). The results from 17O-NMR measurements show that the water-exchange rates in water/[EMIm][OTf] increase with decreasing size of the lanthanide ions. This trend for water-exchange is similar to the previously reported trend in water/1-ethyl-3-methylimidazolium ethyl sulfate (water/[EMIm][EtSO4]) but opposite to that in water. To gain atomic-level insight into these water-exchange reactions, molecular dynamics simulations for lanthanide ions in water/[EMIm][OTf] have been performed using the atomic-multipole-optimized-energetics-for-biomolecular-application polarizable force field. Our molecular dynamics simulations reproduce the experimental water-exchange rates in terms of the trend and provide possible explanations for the observed experimental behavior. The smaller lanthanide ions in water/[EMIm][OTf] undergo faster water exchange because the smaller lanthanide ions coordinate to the first shell [OTf]- anions more tightly, resulting in a stronger screening effect for the second-shell water. The screening effect weakens the interaction of the lanthanide ions with the second-shell water molecules, facilitating the dissociation of water from the second-shell and subsequent association of water molecules from the outer solvation shells.

  13. Measure Guideline: Combination Forced-Air Space and Tankless Domestic Hot Water Heating Systems

    Energy Technology Data Exchange (ETDEWEB)

    Rudd, A.

    2012-08-01

    This document describes design and application guidance for combination space and tankless domestic hot water heating systems (combination systems) used in residential buildings, based on field evaluation, testing, and industry meetings conducted by Building Science Corporation. As residential building enclosure improvements continue to drive heating loads down, using the same water heating equipment for both space heating and domestic water heating becomes attractive from an initial cost and space-saving perspective. This topic is applicable to single- and multi-family residential buildings, both new and retrofitted.

  14. Measure Guideline. Combination Forced-Air Space and Tankless Domestic Hot Water Heating Systems

    Energy Technology Data Exchange (ETDEWEB)

    Rudd, Armin [Building Science Corporation Industry Team (BSC), Somerville, MA (United States)

    2012-08-01

    This document describes design and application guidance for combination space and tankless domestic hot water heating systems (combination systems) used in residential buildings, based on field evaluation, testing, and industry meetings conducted by Building Science Corporation. As residential building enclosure improvements continue to drive heating loads down, using the same water heating equipment for both space heating and domestic water heating becomes attractive from an initial cost and space-saving perspective. This topic is applicable to single- and multi-family residential buildings, both new and retrofitted.

  15. [Environmental investigation of ground water contamination at Wright-Patterson Air Force Base, Ohio]. Volume 5, Field Investigation report

    Energy Technology Data Exchange (ETDEWEB)

    1992-03-01

    An environmental investigation of ground water conditions has been undertaken at Wright-Patterson Air Force Base (WPAFB), Ohio to obtain data to assist in the evaluation of a potential removal action to prevent, to the extent practicable, migration of the contaminated ground water across Base boundaries. Field investigations were limited to the central section of the southwestern boundary of Area C and the Springfield Pike boundary of Area B. Further, the study was limited to a maximum depth of 150 feet below grade. Three primary activities of the field investigation were: (1) installation of 22 monitoring wells, (2) collection and analysis of ground water from 71 locations, (3) measurement of ground water elevations at 69 locations. Volatile organic compounds including trichloroethylene, perchloroethylene, and/or vinyl chloride were detected in concentrations exceeding Maximum Contaminant Levels (MCL) at three locations within the Area C investigation area. Ground water at the Springfield Pike boundary of Area B occurs in two primary units, separated by a thicker-than-expected clay layers. One well within Area B was determined to exceed the MCL for trichloroethylene.

  16. Ground-water levels and water-quality data for wells in the Spring Creek area near Arnold Air Force Base, Tennessee, April and May 2000

    Science.gov (United States)

    Williams, Shannon D.; Aycock, Robert A.

    2001-01-01

    Arnold Air Force Base (AAFB) occupies about 40,000 acres in Coffee and Franklin Counties, Tennessee. Numerous site-specific ground-water contamination investigations have been conducted at designated solid waste management units (SWMU?s) at AAFB. Several synthetic volatile organic compounds (VOC?s), primarily chlorinated solvents, have been identified in groundwater samples collected from monitoring wells near SWMU 8 in the Spring Creek area. During April and May 2000, a study of the groundwater resources in the Spring Creek area was conducted to determine if VOC?s from AAFB have affected local private water supplies and to advance understanding of the ground-water-flow system in this area. The study focused on sampling private wells located within the Spring Creek area that are used as a source of drinking water. Ground-water-flow directions were determined by measuring water levels in wells and constructing a potentiometric-surface map of the Manchester aquifer in the study area. Data were collected from a total of 35 private wells and 22 monitoring wells during the period of study. Depths to ground water were determined for 22 of the private wells and all 22 of the monitoring wells. The wells ranged in depth from 21 to 105 feet. Water-level altitudes ranged from 930 to 1,062 feet above sea level. Depths to water ranged from 8 to 83 feet below land surface. Water-quality samples were collected from 29 private wells which draw water from either gravel zones in the upper part of the Manchester aquifer, fractured bedrock in the lower part of the Manchester aquifer, or a combination of these two zones. Concentrations of 50 of the 55 VOC?s analyzed for were less than method detection limits. Chloroform, acetone, chloromethane, 2-butanone, and tetrachloroethylene were detected in concentrations exceeding the method detection limits. Only chloroform and acetone were detected in concentrations equal to or exceeding reporting limits. Chloroform was detected in a sample

  17. 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

  18. 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.

  19. Environmental Assessment for Construction of Storm Water Detection System at Storm Water Outfall #3, Malmstrom Air Force Base, Montana

    Science.gov (United States)

    2007-08-01

    embankment and a retaining wall with gabions . 26 2.2 NO ACTION ALTERNATIVE 27 While the No Action Alternative does not satisfy the purpose and...Ravine is located within the Upper Missouri-Dearborn Hydrologic Basin Hydrologic 12 Unit Code 10030102) and Missouri-Sun-Smith Watershed . The storm water...impaired for turbidity. That material represents 200 acres of valuable, high producing farmland. The impacts of the watershed urbanization on stream

  20. Weekend Warriors for Water: Combating Water Scarcity in West Africa with United States Army National Guard and Reserve Forces

    Science.gov (United States)

    2017-06-09

    any other provision of law , no person shall be subject to any penalty for failing to comply with a collection of information if it does not display a...personal goals. To the former members of 3d Platoon, 92d Chemical Company , 3d Infantry Division, thank you for giving me faith in myself and the Army...solutions (U.S. Water Partnership 2017). Other Organizations There are a plethora of private and public companies , agencies, and governments that strive to

  1. Water Security, Climate Forcings and Public Health Impacts in Emerging Regions

    Science.gov (United States)

    Serman, E. A.; Akanda, A. S.; Craver, V.; Boving, T. B.

    2014-12-01

    Our world is rapidly urbanizing, with more than 80% of world's population is expected to be living in a city by the end of the century. A majority of these nations are rapidly urbanizing due to massive rural-to-urban migratory trends, with rapid development of unplanned urban settlements, or slums, with lack of adequate water or sanitation facilities and other municipal amenities. With global environmental change, natural disasters will expose millions more to drought, floods, and disease epidemics, and existing vulnerabilities will worsen. At the same time, rapid urbanization and fast changing land-use leads to widespread damage of infrastructure by stormwater, especially in lowlands and economically poor areas. The factor that consistently stands out among different cities from both the developed and the developing worlds is that the slums are typically the most vulnerable to water related natural hazards and climatic threats, such as water scarcity and quality issues in drought conditions, or water and sanitation breakdown and stormwater contamination problems. Onsite or decentralized water, wastewater and stormwater treatment as well as point-of-use water treatment options can be an economic, safe, and reliable alternative to conventional large-scale treatment especially, in urban fringes as well as rural areas. These systems can be designed to fit communities in terms of their economic, cultural, environmental, and demographic resources. As part of this study, we develop a database of urban water quality and quantity indices such as with urban land-use, water usage, climate, and socio-economic characteristics in various emerging regions in the world. We analyze past and current data to identify and quantify long-term trends and the impacts of large-scale climatic and anthropogenic changes on urban hydrology and health impacts. We specifically focus on five major cities from distinct groups of countries and geographies: Providence, RI, USA from the developed

  2. Starling forces drive intracranial water exchange during normal and pathological states.

    Science.gov (United States)

    Linninger, Andreas A; Xu, Colin; Tangen, Kevin; Hartung, Grant

    2017-12-31

    To quantify the exchange of water between cerebral compartments, specifically blood, tissue, perivascular pathways, and cerebrospinal fluid-filled spaces, on the basis of experimental data and to propose a dynamic global model of water flux through the entire brain to elucidate functionally relevant fluid exchange phenomena. The mechanistic computer model to predict brain water shifts is discretized by cerebral compartments into nodes. Water and species flux is calculated between these nodes across a network of arcs driven by Hagen-Poiseuille flow (blood), Darcy flow (interstitial fluid transport), and Starling's Law (transmembrane fluid exchange). Compartment compliance is accounted for using a pressure-volume relationship to enforce the Monro-Kellie doctrine. This nonlinear system of differential equations is solved implicitly using MATLAB software. The model predictions of intraventricular osmotic injection caused a pressure rise from 10 to 22 mmHg, followed by a taper to 14 mmHg over 100 minutes. The computational results are compared to experimental data with R2=0.929. Moreover, simulated osmotic therapy of systemic (blood) injection reduced intracranial pressure from 25 to 10 mmHg. The modeled volume and intracranial pressure changes following cerebral edema agree with experimental trends observed in animal models with R2=0.997. The model successfully predicted time course and the efficacy of osmotic therapy for clearing cerebral edema. Furthermore, the mathematical model implicated the perivascular pathways as a possible conduit for water and solute exchange. This was a first step to quantify fluid exchange throughout the brain.

  3. Water Balance and Level Change of Lake Babati, Tanzania: Sensitivity to Hydroclimatic Forcings

    Directory of Open Access Journals (Sweden)

    René P. Mbanguka

    2016-12-01

    Full Text Available We develop and present a novel integrated water balance model that accounts for lake water—groundwater interactions, and apply it to the semi-closed freshwater Lake Babati system, Northern Tanzania, East Africa. The model was calibrated and used to evaluate the lake level sensitivity to changes in key hydro-climatic variables such as temperature, precipitation, humidity and cloudiness. The lake response to the Coupled Model Intercomparison Project, Phase 5 (CMIP5 output on possible future climate outcomes was evaluated, an essential basis in understanding future water security and flooding risk in the region. Results show high lake level sensitivity to cloudiness. Increased focus on cloud fraction measurement and interpretation could likely improve projections of lake levels and surface water availability. Modelled divergent results on the future (21st century development of Lake Babati can be explained by the precipitation output variability of CMIP5 models being comparable to the precipitation change needed to drive the water balance model from lake dry-out to overflow; this condition is likely shared with many other East African lake systems. The developed methodology could be useful in investigations on change-driving processes in complex climate—drainage basin—lake systems, which are needed to support sustainable water resource planning in data scarce tropical Africa.

  4. Solvent effects and potential of mean force study of the SN2 reaction of CH3+CN‑ in water

    Science.gov (United States)

    Li, Chen; Liu, Peng; Li, Yongfang; Wang, Dunyou

    2018-03-01

    We used a combined quantum mechanics and molecular mechanics (QM/MM) method to investigate the solvent effects and potential of mean force of the CH3F+CN‑ reaction in water. Comparing to gas phase, the water solution substantially affects the structures of the stationary points along the reaction path. We quantitatively obtained the solvent effects’ contributions to the reaction: 1.7 kcal/mol to the activation barrier and ‑26.0 kcal/mol to the reaction free energy. The potential mean of force calculated with the density functional theory/MM theory has a barrier height at 19.7 kcal/mol, consistent with the experimental result at 23.0 kcal/mol; the calculated reaction free energy at ‑43.5 kcal/mol is also consistent with the one estimated based on the gas-phase data at ‑39.7 kcal/mol. Project supported by the National Natural Science Foundation of China (Grant No. 11774206) and Taishan Scholarship Fund from Shandong Province, China.

  5. An investigation of transition boiling mechanisms of subcooled water under forced convective conditions

    Energy Technology Data Exchange (ETDEWEB)

    Kwang-Won, Lee; Sang-Yong, Lee

    1995-09-01

    A mechanistic model for forced convective transition boiling has been developed to investigate transition boiling mechanisms and to predict transition boiling heat flux realistically. This model is based on a postulated multi-stage boiling process occurring during the passage time of the elongated vapor blanket specified at a critical heat flux (CHF) condition. Between the departure from nucleate boiling (DNB) and the departure from film boiling (DFB) points, the boiling heat transfer is established through three boiling stages, namely, the macrolayer evaporation and dryout governed by nucleate boiling in a thin liquid film and the unstable film boiling characterized by the frequent touches of the interface and the heated wall. The total heat transfer rates after the DNB is weighted by the time fractions of each stage, which are defined as the ratio of each stage duration to the vapor blanket passage time. The model predictions are compared with some available experimental transition boiling data. The parametric effects of pressure, mass flux, inlet subcooling on the transition boiling heat transfer are also investigated. From these comparisons, it can be seen that this model can identify the crucial mechanisms of forced convective transition boiling, and that the transition boiling heat fluxes including the maximum heat flux and the minimum film boiling heat flux are well predicted at low qualities/high pressures near 10 bar. In future, this model will be improved in the unstable film boiling stage and generalized for high quality and low pressure situations.

  6. Molecular dynamics of wetting layer formation and forced water invasion in angular nanopores with mixed wettability

    Energy Technology Data Exchange (ETDEWEB)

    Sedghi, Mohammad, E-mail: msedghi@uwyo.edu; Piri, Mohammad; Goual, Lamia [Department of Chemical and Petroleum Engineering, University of Wyoming, 1000 East University Avenue, Laramie, Wyoming 82071 (United States)

    2014-11-21

    The depletion of conventional hydrocarbon reservoirs has prompted the oil and gas industry to search for unconventional resources such as shale gas/oil reservoirs. In shale rocks, considerable amounts of hydrocarbon reside in nanoscale pore spaces. As a result, understanding the multiphase flow of wetting and non-wetting phases in nanopores is important to improve oil and gas recovery from these formations. This study was designed to investigate the threshold capillary pressure of oil and water displacements in a capillary dominated regime inside nanoscale pores using nonequilibrium molecular dynamics (NEMD) simulations. The pores have the same cross-sectional area and volume but different cross-sectional shapes. Oil and water particles were represented with a coarse grained model and the NEMD simulations were conducted by assigning external pressure on an impermeable piston. Threshold capillary pressures were determined for the drainage process (water replaced by oil) in different pores. The molecular dynamics results are in close agreements with calculations using the Mayer-Stowe-Princen (MS-P) method which has been developed on the premise of energy balance in thermodynamic equilibrium. After the drainage simulations, a change in wall particles’ wettability from water-wet to oil-wet was implemented based on the final configuration of oil and water inside the pore. Waterflooding simulations were then carried out at the threshold capillary pressure. The results show that the oil layer formed between water in the corner and in the center of the pore is not stable and collapses as the simulation continues. This is in line with the predictions from the MS-P method.

  7. The 2ν{sub 3} Raman overtone of sulfur hexafluoride: Absolute spectra, pressure effects, and polarizability properties

    Energy Technology Data Exchange (ETDEWEB)

    Chrysos, M., E-mail: michel.chrysos@univ-angers.fr; Rachet, F.; Kremer, D. [LUNAM Université, Université d’Angers, CNRS UMR 6200, Laboratoire MOLTECH-Anjou, 2 Bd Lavoisier, 49045 Angers (France)

    2014-03-28

    Of the six normal vibrations of SF{sub 6}, ν{sub 3} has a key role in the mechanisms of radiative forcing. This vibration, though inactive in Raman, shows up through the transition 2ν{sub 3} allowing for a complementary view on the asymmetric stretch of the molecule. Here, we look back into this topic, which has already caught some interest in the past but with some points been left out. We make a systematic incoherent-light-scattering analysis of the overtone with the use of different gas pressures and polarization orientations for the incident beam. Absolute-scale isotropic and anisotropic spectra are reported along with natural and pressure-induced widths and shifts, and other spectral features such as the peaks corresponding to the (experimentally indistinguishable) interfering channels E{sub g} and F{sub 2g} hitherto seen solely as two-photon IR-absorption features. We make the first-ever prediction of the SF{sub 6} polarizability second derivative with respect to the ν{sub 3}-mode coordinate and we develop a heuristic argument to explain why the superposition of the three degenerate stretching motions that are related to the ν{sub 3} mode cannot but generate a polarized Raman band.

  8. Augmentation of forced flow boiling heat transfer by introducing air flow into subcooled water flow

    International Nuclear Information System (INIS)

    Koizumi, Y.; Ohtake, H.; Yuasa, T.; Matsushita, N.

    2001-01-01

    The effect of air injection into a subcooled water flow on boiling heat transfer and a critical heat flux (CHF) was examined experimentally. Experiments were conducted in the range of subcooling of 50 K, a superficial velocity of water and air Ul = 0.17 ∼ 3.4 and Ug = 0 ∼ 15 m/s, respectively. A test heat transfer surface was a 5 mm wide, 40 mm long and 0.5 mm thick stainless steel sheet embedded on the bottom wall of a 10 mm high and 20 mm wide rectangular flow channel. Nine times enhancement of the heat transfer coefficient in the non-boiling region was attained at the most by introducing an air flow into a water single-phase flow. The heat transfer improvement was prominent when the water flow rate was low and the air introduction was large. The present results of the non-boiling heat transfer were well correlated with the Lockhart-Martinelli parameter X tt ; h TP /h L0 = 5.0(1/ X tt ) 0.5 . The air introduction has some effect on the augmentation of heat transfer in the boiling region, however, the two-phase flow effect was little and the boiling was dominant in the fully developed boiling region. The CHF was improved a little by the air introduction in the high water flow region. However, that was rather greatly reduced in the low flow region. Even so, the general trend by the air introduction was that qCHF increased as the air introduction was increased. The heat transfer augmentation in the non-boiling region was attained by less power increase than that in the case that only the water flow rate was increased. From the aspect of the power consumption and the heat transfer enhancement, the small air introduction in the low water flow rate region seemed more profitable, although the air introduction in the high water flow rate region and also the large air introduction were still effective in the augmentation of the heat transfer in the non-boiling region. (author)

  9. Experimental and numerical modelling of surface water-groundwater flow and pollution interactions under tidal forcing

    Science.gov (United States)

    Spanoudaki, Katerina; Bockelmann-Evans, Bettina; Schaefer, Florian; Kampanis, Nikolaos; Nanou-Giannarou, Aikaterini; Stamou, Anastasios; Falconer, Roger

    2015-04-01

    Surface water and groundwater are integral components of the hydrologic continuum and the interaction between them affects both their quantity and quality. However, surface water and groundwater are often considered as two separate systems and are analysed independently. This separation is partly due to the different time scales, which apply in surface water and groundwater flows and partly due to the difficulties in measuring and modelling their interactions (Winter et al., 1998). Coastal areas in particular are a difficult hydrologic environment to represent with a mathematical model due to the large number of contributing hydrologic processes. Accurate prediction of interactions between coastal waters, groundwater and neighbouring wetlands, for example, requires the use of integrated surface water-groundwater models. In the past few decades a large number of mathematical models and field methods have been developed in order to quantify the interaction between groundwater and hydraulically connected surface water bodies. Field studies may provide the best data (Hughes, 1995) but are usually expensive and involve too many parameters. In addition, the interpretation of field measurements and linking with modelling tools often proves to be difficult. In contrast, experimental studies are less expensive and provide controlled data. However, experimental studies of surface water-groundwater interaction are less frequently encountered in the literature than filed studies (e.g. Ebrahimi et al., 2007; Kuan et al., 2012; Sparks et al., 2013). To this end, an experimental model has been constructed at the Hyder Hydraulics Laboratory at Cardiff University to enable measurements to be made of groundwater transport through a sand embankment between a tidal water body such as an estuary and a non-tidal water body such as a wetland. The transport behaviour of a conservative tracer was studied for a constant water level on the wetland side of the embankment, while running a

  10. Well-Construction, Water-Level, and Water-Quality Data for Ground-Water Monitoring Wells for the J4 Hydrogeologic Study, Arnold Air Force Base, Tennessee

    National Research Council Canada - National Science Library

    Haugh, Connor J

    1996-01-01

    ...) in Coffee County, Tennessee. The wells ranged from 28 to 289 feet deep and were installed to provide information on subsurface lithology, aquifer characteristics, ground-water levels, and ground-water quality...

  11. Water thermophoresis in carbon nanotubes: the interplay between thermophoretic and friction forces

    DEFF Research Database (Denmark)

    Oyarzua, Elton; Walther, Jens Honore; Zambrano, Harvey A.

    2018-01-01

    Thermophoresis is the phenomenon wherein particles experience a net drift induced by a thermal gradient. In this work, molecular dynamics simulations are conducted to study with atomistic detail the thermophoresis of water nanodroplets inside carbon nanotubes (CNTs) and its interplay with the ret...

  12. Forced intrusion of water and aqueous solutions in microporous materials: from fundamental thermodynamics to energy storage devices.

    Science.gov (United States)

    Fraux, Guillaume; Coudert, François-Xavier; Boutin, Anne; Fuchs, Alain H

    2017-12-07

    We review the high pressure forced intrusion studies of water in hydrophobic microporous materials such as zeolites and MOFs, a field of research that has emerged some 15 years ago and is now very active. Many of these studies are aimed at investigating the possibility of using these systems as energy storage devices. A series of all-silica zeolites (zeosil) frameworks were found suitable for reversible energy storage because of their stability with respect to hydrolysis after several water intrusion-extrusion cycles. Several microporous hydrophobic zeolite imidazolate frameworks (ZIFs) also happen to be quite stable and resistant towards hydrolysis and thus seem very promising for energy storage applications. Replacing pure water by electrolyte aqueous solutions enables to increase the stored energy by a factor close to 3, on account of the high pressure shift of the intrusion transition. In addition to the fact that aqueous solutions and microporous silica materials are environmental friendly, these systems are thus becoming increasingly interesting for the design of new energy storage devices. This review also addresses the theoretical approaches and molecular simulations performed in order to better understand the experimental behavior of nano-confined water. Molecular simulation studies showed that water condensation takes place through a genuine first-order phase transition, provided that the interconnected pores structure is 3-dimensional and sufficiently open. In an extreme confinement situations such as in ferrierite zeosil, condensation seem to take place through a continuous supercritical crossing from a diluted to a dense fluid, on account of the fact that the first-order transition line is shifted to higher pressure, and the confined water critical point is correlatively shifted to lower temperature. These molecular simulation studies suggest that the most important features of the intrusion/extrusion process can be understood in terms of equilibrium

  13. Effects of rolling on single-phase water forced convective heat transfer characteristics

    International Nuclear Information System (INIS)

    Guo Yanming; Gao Puzhen; Huang Zhen

    2010-01-01

    A series of single-phase forced circulation tests in a vertical tube with rolling motion were performed in order to investigate effects of rolling motion on thermal-hydraulic characteristics. The amplitudes of the rolling motion in the tests were 10 degree, 15 degree and 20 degree. The rolling periods were 7.5 s, 10 s, 15 s and 20 s. The Reynolds number was from 6000 to 15000. Heat transfer in the test tube is bated by the rolling motion. As the test-bed rolling more acutely, the heat transfer coefficient of the test tube becomes smaller when the mass flow rate in the test tube is a constant. The heat transfer coefficient calculated by the formula which is for stable state doesn't fit very well with that from experiments. At last a formula for calculating heat transfer in rolling motion was introduced. (authors)

  14. Characterizing the transplanar and in-plane water transport properties of fabrics under different sweat rate: Forced Flow Water Transport Tester.

    Science.gov (United States)

    Tang, K P M; Chau, K H; Kan, C W; Fan, J T

    2015-11-23

    The water absorption and transport properties of fabrics are critical to wear comfort, especially for sportswear and protective clothing. A new testing apparatus, namely Forced Flow Water Transport Tester (FFWTT), was developed for characterizing the transplanar and in-plane wicking properties of fabrics based on gravimetric and image analysis technique. The uniqueness of this instrument is that the rate of water supply is adjustable to simulate varying sweat rates with reference to the specific end-use conditions ranging from sitting, walking, running to other strenuous activities. This instrument is versatile in terms of the types of fabrics that can be tested. Twenty four types of fabrics with varying constructions and surface finishes were tested. The results showed that FFWTT was highly sensitive and reproducible in differentiating these fabrics and it suggests that water absorption and transport properties of fabrics are sweat rate-dependent. Additionally, two graphic methods were proposed to map the direction of liquid transport and its relation to skin wetness, which provides easy and direct comparison among different fabrics. Correlation analysis showed that FFWTT results have strong correlation with subjective wetness sensation, implying validity and usefulness of the instrument.

  15. On the Transition from Bulk to Ordered Form of Water: A Theoretical Model to Calculate Adhesion Force Due to Capillary and van der Waals Interaction

    NARCIS (Netherlands)

    Yaqoob, M.A.; de Rooij, Matthias B.; Schipper, Dirk J.

    2013-01-01

    The adhesion force due to capillary interaction between two hydrophilic surfaces is strongly dependent on the partial pressure of water and is often calculated using the Kelvin equation. The validity of the Kelvin equation is questionable at low relative humidity (RH) of water, like in high vacuum

  16. Propensity of heavier halides for the water/vapor interface revisited using the Amoeba force field

    Czech Academy of Sciences Publication Activity Database

    Tůma, L.; Jeníček, D.; Jungwirth, Pavel

    2005-01-01

    Roč. 411, - (2005), s. 70-74 ISSN 0009-2614 R&D Projects: GA MŠk(CZ) LC512 Grant - others:NSF(US) CHE0431312; NSF(US) CHE0209719 Institutional research plan: CEZ:AV0Z4055905 Keywords : halide anions * water/vapor interface * molecular dynamics Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.438, year: 2005

  17. Indirect radiative forcing of aerosols via water vapor above non-precipitating maritime cumulus clouds

    OpenAIRE

    M. A. Pfeffer; J. E. Kristjansson; F. Stordal; T. Berntsen; J. Fast

    2011-01-01

    Aerosol-cloud-water vapor interactions in clean maritime air have been described for different aerosol sources using the WRF-Chem atmospheric model. The simulations were made over the Lesser Antilles in the region of the RICO measurement campaign where the clouds are low, patchy, typical trade-wind cumuli. In this very clean air, sea salt and DMS are found to have greater effects than anthropogenic pollution on the cloud droplets' effective radii and longwave and shortwave outgoing top of atm...

  18. Nanotechnology applications to desalination : a report for the joint water reuse & desalination task force.

    Energy Technology Data Exchange (ETDEWEB)

    Brady, Patrick Vane; Mayer, Tom; Cygan, Randall Timothy

    2011-01-01

    Nanomaterials and nanotechnology methods have been an integral part of international research over the past decade. Because many traditional water treatment technologies (e.g. membrane filtration, biofouling, scale inhibition, etc.) depend on nanoscale processes, it is reasonable to expect one outcome of nanotechnology research to be better, nano-engineered water treatment approaches. The most immediate, and possibly greatest, impact of nanotechnology on desalination methods will likely be the development of membranes engineered at the near-molecular level. Aquaporin proteins that channel water across cell membranes with very low energy inputs point to the potential for dramatically improved performance. Aquaporin-laced polymer membranes and aquaporin-mimicking carbon nanotubes and metal oxide membranes developed in the lab support this. A critical limitation to widespread use of nanoengineered desalination membranes will be their scalability to industrial fabrication processes. Subsequent, long-term improvements in nanoengineered membranes may result in self-healing membranes that ideally are (1) more resistant to biofouling, (2) have biocidal properties, and/or (3) selectively target trace contaminants.

  19. Exploring the Dipole Polarizability of $^{11}$Li at REX-ISOLDE

    CERN Multimedia

    2002-01-01

    Dipole polarizability refers to the effect of the excitation to negative parity states through the electric dipole interaction. In nuclear physics dipole polarizability has not yet played a major role. For nuclei close to the drip lines where the separation energies of neutrons (or protons) are small, a substantial part of the dipole strength function occurs at low excitation energies. We here propose to investigate this effect by measuring elastic scattering at energies close to the Coulomb barrier. REX-ISOLDE together with the new improved yields of $^{11}$Li provides the ideal setting for this experiment. We ask for a total of 24 shifts with proton beam plus 3 shifts of stable beam from a Ta-foil target.

  20. Induced-Charge Enhancement of the Diffusion Potential in Membranes with Polarizable Nanopores.

    Science.gov (United States)

    Ryzhkov, I I; Lebedev, D V; Solodovnichenko, V S; Shiverskiy, A V; Simunin, M M

    2017-12-01

    When a charged membrane separates two salt solutions of different concentrations, a potential difference appears due to interfacial Donnan equilibrium and the diffusion junction. Here, we report a new mechanism for the generation of a membrane potential in polarizable conductive membranes via an induced surface charge. It results from an electric field generated by the diffusion of ions with different mobilities. For uncharged membranes, this effect strongly enhances the diffusion potential and makes it highly sensitive to the ion mobilities ratio, electrolyte concentration, and pore size. Theoretical predictions on the basis of the space-charge model extended to polarizable nanopores fully agree with experimental measurements in KCl and NaCl aqueous solutions.

  1. Isotensor Axial Polarizability and Lattice QCD Input for Nuclear Double-β Decay Phenomenology

    Science.gov (United States)

    Shanahan, Phiala E.; Tiburzi, Brian C.; Wagman, Michael L.; Winter, Frank; Chang, Emmanuel; Davoudi, Zohreh; Detmold, William; Orginos, Kostas; Savage, Martin J.; Nplqcd Collaboration

    2017-08-01

    The potential importance of short-distance nuclear effects in double-β decay is assessed using a lattice QCD calculation of the n n →p p transition and effective field theory methods. At the unphysical quark masses used in the numerical computation, these effects, encoded in the isotensor axial polarizability, are found to be of similar magnitude to the nuclear modification of the single axial current, which phenomenologically is the quenching of the axial charge used in nuclear many-body calculations. This finding suggests that nuclear models for neutrinoful and neutrinoless double-β decays should incorporate this previously neglected contribution if they are to provide reliable guidance for next-generation neutrinoless double-β decay searches. The prospects of constraining the isotensor axial polarizabilities of nuclei using lattice QCD input into nuclear many-body calculations are discussed.

  2. Polarizability of Kr6+ from high-L Kr5+ fine-structure measurements

    International Nuclear Information System (INIS)

    Lundeen, S. R.; Fehrenbach, C. W.

    2007-01-01

    The transition between n=55 and n=109 Rydberg levels of Kr 5+ has been studied at high resolution using the resonant excitation stark ionization spectroscopy method. Resolved excitation of L=6, 7, 8, and 9 levels in n=55 lead to a determination of the fine-structure energies of these levels. Interpreted with the long-range polarization model, this leads to a measurement of the dipole polarizabilities of Zn-like Kr 6+ , α d =2.69(4)a 0 3 . Obtaining a value of the quadrupole polarizability from the data will require additional theoretical input. Factors contributing to the signal and noise levels in measurements of this type are discussed

  3. Calculation of dipole polarizability derivatives of adamantane and their use in electron scattering computations

    Czech Academy of Sciences Publication Activity Database

    Sauer, S. P. A.; Paidarová, Ivana; Čársky, Petr; Čurík, Roman

    2016-01-01

    Roč. 70, č. 5 (2016), č. článku 105. ISSN 1434-6060 R&D Projects: GA MŠk LD14088 Grant - others:COST(XE) CM1301 Institutional support: RVO:61388955 Keywords : DENSITY-FUNCTIONAL-THEORY * COUPLED-CLUSTER CALCULATIONS * FREQUENCY-DEPENDENT POLARIZABILITIES Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 1.288, year: 2016

  4. Natural Fe3O4 nanoparticles embedded zinc–tellurite glasses: Polarizability and optical properties

    International Nuclear Information System (INIS)

    Widanarto, W.; Sahar, M.R.; Ghoshal, S.K.; Arifin, R.; Rohani, M.S.; Hamzah, K.; Jandra, M.

    2013-01-01

    Modifying the optical behavior of zinc–tellurite glass by embedding magnetic nanoparticles has implication in nanophotonics. A series of zinc–tellurite glasses containing natural Fe 3 O 4 nanoparticles with composition (80 − x)TeO 2 ·xFe 3 O 4 ·20ZnO (0 ≤ x ≤ 2) in mol% are synthesized by melt quenching method and their optical properties are investigated using FTIR and UV–vis–NIR spectroscopies. Lorentz–Lorenz relations are exploited to determine the refractive index, molar refraction and electronic polarizability. The sharp absorption peaks of FTIR spectra show a shift from 667 cm −1 to 671 cm −1 in the presence of nanoparticles that increase the non-bridging oxygen, confirmed by the intensity change of the TeO 3 peak at 752 cm −1 . A new peak around 461 cm −1 is also observed which is attributed to the band characteristic of covalent Fe–O linkages. A decrease in the Urbach energy as much as 0.122 eV and the optical energy band gap with the increase of Fe 3 O 4 concentration (0.5–1.0 mol%) is evidenced. Electronic polarizability of the glasses increases with increasing Fe 3 O 4 nanoparticles concentration up to 1 mol%. Interestingly, the polarizability tends to decrease with the further increase of Fe 3 O 4 concentration at 2 mol%. The role of magnetic nanoparticles in influencing the structural and optical behavior are examined and understood. - Highlights: ► Incorporation of natural Fe 3 O 4 nanoparticles into the zinc–tellurite glass. ► Influence of magnetic nanoparticles in modifying structure and optical properties. ► Enhancement of refraction index and change in electronic polarizability

  5. Polarizational stopping power of heavy-ion diclusters in two-dimensional electron liquids

    International Nuclear Information System (INIS)

    Ballester, D.; Fuentes, A. M.; Tkachenko, I. M.

    2007-01-01

    The in-plane polarizational stopping power of heavy-ion diclusters in a two-dimensional strongly coupled electron liquid is studied. Analytical expressions for the stopping power of both fast and slow projectiles are derived. To go beyond the random-phase approximation we make use of the inverse dielectric function obtained by means of the method of moments and some recent analytical expressions for the static local-field correction factor

  6. Effect of Level Broadening on the Polarizability in a Two-Dimensional System

    Science.gov (United States)

    Ando, Tsuneya

    1982-10-01

    The Lindhard polarizability is calculated in a two-dimensional system in the self-consistent Born approximation by assuming short-range scatterers. The known singularity at q{=}2kF, where kF is the Fermi wave vector, is shown to be rounded off in the presence of impurities. The effect is similar to that of nonzero temperatures in contrast to the result of Nkoma [J. Phys. C 14 (1981) 1685].

  7. Modeling magnetic circular dichroism within the polarizable embedding approach

    DEFF Research Database (Denmark)

    Nørby, Morten Steen; Coriani, Sonia; Kongsted, Jacob

    2018-01-01

    Magnetic circular dichroism (MCD) is defined as the differential absorption of left and right circularly polarized light in a sample subjected to an external magnetic field. In order to interpret the results of MCD measurements, theoretical predictions of key MCD parameters can be of utmost...... of the more conventional dielectric continuum approach. Results are presented for cytosine and hypoxanthine solvated in water....

  8. Reconciling structural and thermodynamic predictions using all-atom and coarse-grain force fields: the case of charged oligo-arginine translocation into DMPC bilayers.

    Science.gov (United States)

    Hu, Yuan; Sinha, Sudipta Kumar; Patel, Sandeep

    2014-10-16

    Using the translocation of short, charged cationic oligo-arginine peptides (mono-, di-, and triarginine) from bulk aqueous solution into model DMPC bilayers, we explore the question of the similarity of thermodynamic and structural predictions obtained from molecular dynamics simulations using all-atom and Martini coarse-grain force fields. Specifically, we estimate potentials of mean force associated with translocation using standard all-atom (CHARMM36 lipid) and polarizable and nonpolarizable Martini force fields, as well as a series of modified Martini-based parameter sets. We find that we are able to reproduce qualitative features of potentials of mean force of single amino acid side chain analogues into model bilayers. In particular, modifications of peptide-water and peptide-membrane interactions allow prediction of free energy minima at the bilayer-water interface as obtained with all-atom force fields. In the case of oligo-arginine peptides, the modified parameter sets predict interfacial free energy minima as well as free energy barriers in almost quantitative agreement with all-atom force field based simulations. Interfacial free energy minima predicted by a modified coarse-grained parameter set are -2.51, -4.28, and -5.42 for mono-, di-, and triarginine; corresponding values from all-atom simulations are -0.83, -3.33, and -3.29, respectively, all in units of kcal/mol. We found that a stronger interaction between oligo-arginine and the membrane components and a weaker interaction between oligo-arginine and water are crucial for producing such minima in PMFs using the polarizable CG model. The difference between bulk aqueous and bilayer center states predicted by the modified coarse-grain force field are 11.71, 14.14, and 16.53 kcal/mol, and those by the all-atom model are 6.94, 8.64, and 12.80 kcal/mol; those are of almost the same order of magnitude. Our simulations also demonstrate a remarkable similarity in the structural aspects of the ensemble of

  9. Forced convective and subcooled flow boiling heat transfer to pure water and n-heptane in an annular heat exchanger

    International Nuclear Information System (INIS)

    Peyghambarzadeh, S.M.; Sarafraz, M.M.; Vaeli, N.; Ameri, E.; Vatani, A.; Jamialahmadi, M.

    2013-01-01

    Highlights: ► The cooling performance of water and n-heptane is compared during subcooled flow boiling. ► Although n-heptane leaves the heat exchanger warmer it has a lower heat transfer coefficient. ► Flow rate, heat flux and degree of subcooling have direct effect on heat transfer coefficient. ► The predictions of some correlations are evaluated against experimental data. - Abstract: In this research, subcooled flow boiling heat transfer coefficients of pure n-heptane and distilled water at different operating conditions have been experimentally measured and compared. The heat exchanger consisted of vertical annulus which is heated from the inner cylindrical heater with variable heat flux (less than 140 kW/m 2 ). Heat flux is varied so that two different flow regimes from single phase forced convection to nucleate boiling condition are created. Meanwhile, liquid flow rate is changed in the range of 2.5 × 10 −5 –5.8 × 10 −5 m 3 /s to create laminar up to transition flow regimes. Three subcooling levels including 10, 20 and 30 °C are also considered. Experimental results demonstrated that subcooled flow boiling heat transfer coefficient increases when higher heat flux, higher liquid flow rate and greater subcooling level are applied. Furthermore, influence of the operating conditions on the bubbles generation on the heat transfer surface is also discussed. It is also shown that water is better cooling fluid in comparison with n-heptane

  10. Imaging initial formation processes of nanobubbles at the graphite-water interface through high-speed atomic force microscopy

    Science.gov (United States)

    Liao, Hsien-Shun; Yang, Chih-Wen; Ko, Hsien-Chen; Hwu, En-Te; Hwang, Ing-Shouh

    2018-03-01

    The initial formation process of nanobubbles at solid-water interfaces remains unclear because of the limitations of current imaging techniques. To directly observe the formation process, an astigmatic high-speed atomic force microscope (AFM) was modified to enable imaging in the liquid environment. By using a customized cantilever holder, the resonance of small cantilevers was effectively enhanced in water. The proposed high-speed imaging technique yielded highly dynamic quasi-two-dimensional (2D) gas structures (thickness: 20-30 nm) initially at the graphite-water interface. The 2D structures were laterally mobile mainly within certain areas, but occasionally a gas structure might extensively migrate and settle in a new area. The 2D structures were often confined by substrate step edges in one lateral dimension. Eventually, all quasi-2D gas structures were transformed into cap-shaped nanobubbles of higher heights and reduced lateral dimensions. These nanobubbles were immobile and remained stable under continuous AFM imaging. This study demonstrated that nanobubbles could be stably imaged at a scan rate of 100 lines per second (640 μm/s).

  11. Measurements of double-polarized compton scattering asymmetries and extraction of the proton spin polarizabilities.

    Science.gov (United States)

    Martel, P P; Miskimen, R; Aguar-Bartolome, P; Ahrens, J; Akondi, C S; Annand, J R M; Arends, H J; Barnes, W; Beck, R; Bernstein, A; Borisov, N; Braghieri, A; Briscoe, W J; Cherepnya, S; Collicott, C; Costanza, S; Denig, A; Dieterle, M; Downie, E J; Fil'kov, L V; Garni, S; Glazier, D I; Gradl, W; Gurevich, G; Hall Barrientos, P; Hamilton, D; Hornidge, D; Howdle, D; Huber, G M; Jude, T C; Kaeser, A; Kashevarov, V L; Keshelashvili, I; Kondratiev, R; Korolija, M; Krusche, B; Lazarev, A; Lisin, V; Livingston, K; MacGregor, I J D; Mancell, J; Manley, D M; Meyer, W; Middleton, D G; Mushkarenkov, A; Nefkens, B M K; Neganov, A; Nikolaev, A; Oberle, M; Ortega Spina, H; Ostrick, M; Ott, P; Otte, P B; Oussena, B; Pedroni, P; Polonski, A; Polyansky, V; Prakhov, S; Rajabi, A; Reicherz, G; Rostomyan, T; Sarty, A; Schrauf, S; Schumann, S; Sikora, M H; Starostin, A; Steffen, O; Strakovsky, I I; Strub, T; Supek, I; Thiel, M; Tiator, L; Thomas, A; Unverzagt, M; Usov, Y; Watts, D P; Witthauer, L; Werthmüller, D; Wolfes, M

    2015-03-20

    The spin polarizabilities of the nucleon describe how the spin of the nucleon responds to an incident polarized photon. The most model-independent way to extract the nucleon spin polarizabilities is through polarized Compton scattering. Double-polarized Compton scattering asymmetries on the proton were measured in the Δ(1232) region using circularly polarized incident photons and a transversely polarized proton target at the Mainz Microtron. Fits to asymmetry data were performed using a dispersion model calculation and a baryon chiral perturbation theory calculation, and a separation of all four proton spin polarizabilities in the multipole basis was achieved. The analysis based on a dispersion model calculation yields γ(E1E1)=-3.5±1.2, γ(M1M1)=3.16±0.85, γ(E1M2)=-0.7±1.2, and γ(M1E2)=1.99±0.29, in units of 10(-4)  fm(4).

  12. Relativistic many-body calculation of energies, lifetimes, hyperfine constants, and polarizabilities in 7Li

    International Nuclear Information System (INIS)

    Johnson, W. R.; Safronova, U. I.; Derevianko, A.; Safronova, M. S.

    2008-01-01

    The excitation energies of ns, np, nd, and nf (n≤6) states in neutral lithium are evaluated within the framework of relativistic many-body theory. First-, second-, third-, and all-order Coulomb energies and first- and second-order Breit corrections to energies are calculated. All-order calculations of reduced matrix elements, oscillator strengths, transition rates, and lifetimes are given for levels up to n=4. Electric-dipole (2s-np), electric-quadrupole (2s-nd), and electric-octupole (2s-nf), matrix elements are evaluated to obtain the corresponding ground-state multipole polarizabilities using the sum-over-states approach. Scalar and tensor polarizabilities for the 2p 1/2 and 2p 3/2 states are also calculated. Magnetic-dipole hyperfine constants A are determined for low-lying levels up to n=4. The quadratic Stark shift for the (F=2 M=0)↔(F=1 M=0) ground-state hyperfine transition is found to be -0.0582 Hz/(kV/cm) 2 , in slight disagreement with the experimental value -0.061±0.002 Hz/(kV/cm) 2 . Matrix elements used in evaluating polarizabilities, hyperfine constants, and the quadratic Stark shift are obtained using the all-order method

  13. Communication: Polarizable polymer chain under external electric field in a dilute polymer solution

    International Nuclear Information System (INIS)

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

    2015-01-01

    We study the conformational behavior of polarizable polymer chain under an external homogeneous electric field within the Flory type self-consistent field theory. We consider the influence of electric field on the polymer coil as well as on the polymer globule. We show that when the polymer chain conformation is a coil, application of external electric field leads to its additional swelling. However, when the polymer conformation is a globule, a sufficiently strong field can induce a globule-coil transition. We show that such “field-induced” globule-coil transition at the sufficiently small monomer polarizabilities goes quite smoothly. On the contrary, when the monomer polarizability exceeds a certain threshold value, the globule-coil transition occurs as a dramatic expansion in the regime of first-order phase transition. The developed theoretical model can be applied to predicting polymer globule density change under external electric field in order to provide more efficient processes of polymer functionalization, such as sorption, dyeing, and chemical modification

  14. Measuring the dynamic polarizability of tungsten atom via electrical wire explosion in vacuum

    Science.gov (United States)

    Shi, Huantong; Zou, Xiaobing; Wang, Xinxin

    2018-02-01

    Electrical explosion of wire provides a practical approach to the experimental measurement of dynamic polarizability of metal atoms with high melting and boiling temperatures. With the help of insulation coating, a section of tungsten wire was transformed to the plasma state while the near electrode region was partially vaporized, which enabled us to locate the "neutral-region" (consisting of gaseous atoms) in the Mach-Zehnder interferogram. In this paper, the polarizability of the tungsten atom at 532 nm was reconstructed based on a technique previously used for the same purpose, and the basic preconditions of the measurement were verified in detail, including the existence of the neutral region, conservation of linear density of tungsten during wire expansion, and neglect of the vaporized insulation coating. The typical imaging time varied from 80 ns to as late as 200 ns and the reconstructed polarizability of the tungsten atom was 16 ± 1 Å3, which showed good statistical consistency and was also in good agreement with the previous results.

  15. Electroabsorption spectra of carotenoid isomers: Conformational modulation of polarizability vs. induced dipole moments

    International Nuclear Information System (INIS)

    Krawczyk, Stanislaw; Jazurek, Beata; Luchowski, Rafal; Wiacek, Dariusz

    2006-01-01

    Electroabsorption spectra of all-trans, 13-cis and 15-cis isomers of carotenoids violaxanthin and β-carotene frozen in organic solvents were analysed in terms of changes in permanent dipole moment, Δμ, and in the linear polarizability, Δα, on electronic excitation. The spectral range investigated covered the two carotenoid absorption bands in the VIS and UV, known to originate from differently oriented transition dipole moments. In contrast with the collinearity of the apparent Δμ with Δα in the lowest-energy allowed (VIS) transition 1A g - ->1B u + , the axis of the largest polarizability change in the UV transition 1A g - ->1A g + (''cis band'') was found to make a large angle with the transition moment, while the direction of Δμ appears to be much closer to it. These data support the view that Δμ's inferred from electrochromic spectra of carotenoids are apparent and are not induced by the local matrix field in the solvent cavity, but merely result from conformational modulation of molecular polarizability

  16. Fortnightly atmospheric tides forced by spring and neap tides in coastal waters.

    Science.gov (United States)

    Iwasaki, Shinsuke; Isobe, Atsuhiko; Miyao, Yasuyuki

    2015-05-18

    The influence of sea surface temperature (SST) on atmospheric processes over the open ocean has been well documented. However, atmospheric responses to SST in coastal waters are poorly understood. Oceanic stratification (and consequently, SST) in coastal waters largely depends on the fortnightly spring-neap tidal cycle, because of variations in vertical tidal mixing. Here we investigate how changes in SST during the fortnightly tidal cycle affect the lower-level atmosphere over the Seto Inland Sea, Japan. We use a combination of in situ measurements, satellite observations and a regional atmospheric model. We find that the SST in summer shows cool (warm) anomalies over most of the inland sea during spring (neap) tides. Additionally, surface air temperature is positively correlated with the SST as it varies during the fortnightly tidal cycle. Moreover, the fortnightly spring-neap cycle also influences the surface wind speed because the atmospheric boundary layer becomes stabilized or destabilized in response to the difference between air temperature and SST.

  17. Magnetothermal Convection of Water with the Presence or Absence of a Magnetic Force Acting on the Susceptibility Gradient.

    Science.gov (United States)

    Maki, Syou

    2016-01-01

    Heat transfer of magnetothermal convection with the presence or absence of the magnetic force acting on the susceptibility gradient (fsc) was examined by three-dimensional numerical computations. Thermal convection of water enclosed in a shallow cylindrical vessel (diameter over vessel height = 6.0) with the Rayleigh-Benard model was adopted as the model, under the conditions of Prandtl number 6.0 and Ra number 7000, respectively. The momentum equations of convection were nondimensionalized, which involved the term of fsc and the term of magnetic force acting on the magnetic field gradient (fb). All the computations resulted in axisymmetric steady rolls. The values of the averaged Nu, the averaged velocity components U, V, and W, and the isothermal distributions and flow patterns were almost completely the same, regardless of the presence or absence of the term of fsc. As a result, we found that the effect of fsc was extremely small, although much previous research emphasized the effect with paramagnetic solutions under an unsteady state. The magnitude of fsc depends not only on magnetic conditions (magnitudes of magnetic susceptibility and magnetic flux density), but also on the thermal properties of the solution (thermal conductivity, thermal diffusivity, and viscosity). Therefore the effect of fb becomes dominant on the magnetothermal convection. Active control over the density gradient with temperature will be required to advance heat transfer with the effect of fsc.

  18. Magnetothermal Convection of Water with the Presence or Absence of a Magnetic Force Acting on the Susceptibility Gradient.

    Directory of Open Access Journals (Sweden)

    Syou Maki

    Full Text Available Heat transfer of magnetothermal convection with the presence or absence of the magnetic force acting on the susceptibility gradient (fsc was examined by three-dimensional numerical computations. Thermal convection of water enclosed in a shallow cylindrical vessel (diameter over vessel height = 6.0 with the Rayleigh-Benard model was adopted as the model, under the conditions of Prandtl number 6.0 and Ra number 7000, respectively. The momentum equations of convection were nondimensionalized, which involved the term of fsc and the term of magnetic force acting on the magnetic field gradient (fb. All the computations resulted in axisymmetric steady rolls. The values of the averaged Nu, the averaged velocity components U, V, and W, and the isothermal distributions and flow patterns were almost completely the same, regardless of the presence or absence of the term of fsc. As a result, we found that the effect of fsc was extremely small, although much previous research emphasized the effect with paramagnetic solutions under an unsteady state. The magnitude of fsc depends not only on magnetic conditions (magnitudes of magnetic susceptibility and magnetic flux density, but also on the thermal properties of the solution (thermal conductivity, thermal diffusivity, and viscosity. Therefore the effect of fb becomes dominant on the magnetothermal convection. Active control over the density gradient with temperature will be required to advance heat transfer with the effect of fsc.

  19. Pulsed laser light forces cancer cells to absorb anticancer drugs--the role of water in nanomedicine.

    Science.gov (United States)

    Sommer, Andrei P; Zhu, Dan; Mester, Adam R; Försterling, Horst-Dieter

    2011-06-01

    Anticancer drugs executing their function intracellularly enter cancer cells via diffusive processes. Complementary to these slow processes, cells can be forced to incorporate drugs by convection - a more efficient transport process. Transmembrane convection is induced by moderately intense pulsed laser light (or light emitting diodes) changing the structure of nanoscopic water layers in cells. This is a fundamental difference with the method of photodynamic therapy. In a model system we demonstrate that a total irradiation time of one minute is sufficient to completely inhibit proliferation of cancer cells. Transmembrane convection protects healthy cells from extended chemotherapy exposure, could be exploited to overcome multidrug resistance, and is a promising new tool in a variety of therapies as well as in skin rejuvenation.

  20. Hybrid Wing Body Model Identification Using Forced-Oscillation Water Tunnel Data

    Science.gov (United States)

    Murphy, Patrick C.; Vicroy, Dan D.; Kramer, Brian; Kerho, Michael

    2014-01-01

    Static and dynamic testing of the NASA 0.7 percent scale Hybrid Wing Body (HWB) configuration was conducted in the Rolling Hills Research Corporation water tunnel to investigate aerodynamic behavior over a large range of angle-of-attack and to develop models that can predict aircraft response in nonlinear unsteady flight regimes. This paper reports primarily on the longitudinal axis results. Flow visualization tests were also performed. These tests provide additional static data and new dynamic data that complement tests conducted at NASA Langley 14- by 22-Foot Subsonic Tunnel. HWB was developed to support the NASA Environmentally Responsible Aviation Project goals of lower noise, emissions, and fuel burn. This study also supports the NASA Aviation Safety Program efforts to model and control advanced transport configurations in loss-of-control conditions.

  1. Investigation of the minimum film boiling temperature of water during rewetting under forced convective conditions

    International Nuclear Information System (INIS)

    Huang, X.C.; Bartsch, G.; Wang, B.X.

    1992-01-01

    The minimum film boiling temperature of water has been measured on a copper hollow cylinder of 50 mm length with the mass flux rate ranging from 25 to 500 kg/m 2 s and the pressure from 0.1 to 1.0 MPa at subcoolings of 5 to 50 K. Film boiling is established with help of a temperature-controlled system. Rewetting can be initiated by cutting off or very gradually reducing the power supply to the test section. A numerical method for solving the two-dimensional nonlinear inverse heat conduction problem is utilized in the data reduction, taking into account the axial heat conduction. The results are compared with the steady-state maximum transition boiling temperatures measured on the same test section and with the true quench temperatures available in the literature so far. (4 figures, 1 table) (Author)

  2. Forced, combined and natural convections of water in a vertical nine-rod bundle with a square lattice and P/C = 1.5

    International Nuclear Information System (INIS)

    El-Genk, M.S.; Su, Bingjing; Guo, Zhanxiong

    1992-01-01

    Heat transfer correlations are developed for forced turbulent and laminar, combined, and natural convections of water in a uniformly heated, square arranged, nine-rod bundle having a P/D ratio of 1.5. In all correlations, the heated equivalent diameter is used in all the dimensionless quantities, and the water physical properties are evaluated at the water bulk temperature. In the experiments, Re is varied from 300 to 2.5 X 10 4 , Pr from 4 to 9, Ra q from 3 x 10 6 to 3 x 10 8 for natural convection and from 5 x 10 7 to 7 , 10 8 for combined convection, and Ri from 0.04 to 100. In both upflow and downflow experiments, the transition from forced turbulent to forced laminar convection occurs at Re T = 6,700; while the transition from forced laminar to buoyancy assisted combined convection occurs at Ri = 2.0. Results show that the rod arrangement in the bundle has little effect on the values of Nu in the forced and natural convection regimes. In general, Nu values for the square arranged rod bundle are less than 8% higher and less than 10% lower than those for a triangularly arranged rod bundle in the forced and natural convection regimes, respectively. 16 refs., 7 figs

  3. Stability and forcing of the Iceland-Faroe inflow of water, heat, and salt to the Arctic

    Directory of Open Access Journals (Sweden)

    B. Hansen

    2010-12-01

    Full Text Available The flow of Atlantic water across the Greenland-Scotland Ridge (Atlantic inflow is critical for conditions in the Nordic Seas and Arctic Ocean by importing heat and salt. Here, we present a decade-long series of measurements from the Iceland-Faroe inflow branch (IF-inflow, which carries almost half the total Atlantic inflow. The observations show no significant trend in volume transport of Atlantic water, but temperature and salinity increased during the observational period. On shorter time scales, the observations show considerable variations but no statistically significant seasonal variation is observed and even weekly averaged transport values were consistently uni-directional from the Atlantic into the Nordic Seas. Combining transport time-series with sea level height from satellite altimetry and wind stress reveals that the force driving the IF-inflow across the topographic barrier of the Ridge is mainly generated by a pressure gradient that is due to a continuously maintained low sea level in the Southern Nordic Seas. This implies that the relative stability of the IF-inflow derives from the processes that lower the sea level by generating outflow from the Nordic Seas, especially the thermohaline processes that generate overflow. The IF-inflow is an important component of the system coupling the Arctic region to the North Atlantic through the thermohaline circulation, which has been predicted to weaken in the 21st century. Our observations show no indication of weakening.

  4. Burnout experiment in subcooled forced-convection boiling of water for beam dumps of a high power neutral beam injector

    International Nuclear Information System (INIS)

    Horiike, Hiroshi; Kuriyama, Masaaki; Morita, Hiroaki

    1982-01-01

    Experimental studies were made on burnout heat flux in highly subcooled forced-convection boiling of water for the design of beam dumps of a high power neutral beam injector for Japan Atomic Energy Research Institute Tokamak-60. These dumps are composed of many circular tubes with two longitudinal fins. The tube was irradiated with nonuniformly distributed hydrogen ion beams of 120 to 200 kW for as long as 10 s. The coolant water was circulated at flow velocities of 3 to 7.5 m/s at exit pressures of 0.4 to 0.9 MPa. The burnout and film-boiling data were obtained at local heat fluxes of 8 to 15 MW/m 2 . These values were as high as 2.5 times larger than those for the circumferentially uniform heat flux case with the same parameters. These data showed insensitivity to local subcooling as well as to pressure, and simple burnout correlations were derived. From these results, the beam dumps have been designed to receive energetic beam fluxes of as high as 5 MW/m 2 with a margin of a factor of 2 for burnout

  5. Forced-circulation solar water heater using a solar battery; Taiyo denchi wo mochiita kyosei junkahshiki taiyonetsu onsuiki

    Energy Technology Data Exchange (ETDEWEB)

    Asai, S.; Mizuno, T. [Yazaki Corp., Tokyo (Japan)

    1997-11-25

    Optimal operation control was discussed on a forced-circulation solar water heater using solar cells not only as the power supply of a heat collecting pump, but also for controlling operation of the heat collecting pump. With this system, when the amount of power generated by solar cells reaches a sufficient level for operating the heat collecting pump, the heat collecting pump starts operation, wherein the heat collecting medium circulates in the system. The discussion was given by using simulation based on experimental expressions such as the relation expression between insolation and heat collecting medium flow rate as derived from the result of the system`s heat collecting performance test. As a result, the following conclusions were obtained: optimal insolation for activating the discussed system is from 50 to 100 W/m {sup 2}, and the heat collected within this range is within -1.5% of the collected heat amount at an optimum value; optimal activating insolation for the case of 1000 to 2000 W/m {sup 2} with low daily cumulative insolation is from 0 to 50 W/m {sup 2}, whereas the optimal activating insolation amount increases as the daily cumulative insolation amount increases; and the optimal activating insolation amount increases as water to be supplied requires higher temperature. 1 ref., 17 figs., 2 tabs.

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

    Energy Technology Data Exchange (ETDEWEB)

    Saha, Surajit [Department of Chemistry, Bishnupur Ramananda College, Bishnupur, Bankura 722122, West Bengal (India); 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)

    2015-07-15

    We make a rigorous exploration of the profiles of off-diagonal components of frequency-dependent linear (α{sub xy}, α{sub yx}), first nonlinear (β{sub xyy}, β{sub yxx}), and second nonlinear (γ{sub xxyy}, γ{sub 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.

  7. Quantum-chemistry based calibration of the alkali metal cation series (Li(+)-Cs(+)) for large-scale polarizable molecular mechanics/dynamics simulations.

    Science.gov (United States)

    Dudev, Todor; Devereux, Mike; Meuwly, Markus; Lim, Carmay; Piquemal, Jean-Philip; Gresh, Nohad

    2015-02-15

    The alkali metal cations in the series Li(+)-Cs(+) act as major partners in a diversity of biological processes and in bioinorganic chemistry. In this article, we present the results of their calibration in the context of the SIBFA polarizable molecular mechanics/dynamics procedure. It relies on quantum-chemistry (QC) energy-decomposition analyses of their monoligated complexes with representative O-, N-, S-, and Se- ligands, performed with the aug-cc-pVTZ(-f) basis set at the Hartree-Fock level. Close agreement with QC is obtained for each individual contribution, even though the calibration involves only a limited set of cation-specific parameters. This agreement is preserved in tests on polyligated complexes with four and six O- ligands, water and formamide, indicating the transferability of the procedure. Preliminary extensions to density functional theory calculations are reported. © 2014 Wiley Periodicals, Inc.

  8. Statistical theory of polarizable target compound impregnation into a polymer coil under the influence of an electric field.

    Science.gov (United States)

    Kolesnikov, A L; Budkov, Yu A; Basharova, E A; Kiselev, M G

    2017-06-21

    The paper presents a theoretical approach for describing the influence of an electric field on the conformation of an electrically neutral dielectric polymer chain dissolved in a dielectric solvent with an admixture of a target compound. Each monomer and each molecule of the target compound carries positive excess polarizability and the solvent is described as a continuous dielectric medium. The model is based on the Flory-type mean-field theory. We demonstrate non-monotonic dependences of the expansion factor and the concentration of the target compound on the strength of the electric field and molecular polarizability. Namely, the target compound concentration in the internal polymer volume as a function of electric field strength has pronounced maxima if the molecules are polarizable. In addition, the expansion factor of the non-polarizable polymer chain can be controlled by the electric field. The dependences of the expansion factor and target compound concentration on the monomer polarizability exhibit minima and intersection points. The intersection points correspond to the equality of dielectric permittivities in the bulk solution and in the internal polymer volume.

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

    Energy Technology Data Exchange (ETDEWEB)

    Ganguly, Jayanta [Department of Chemistry, Brahmankhanda Basapara High School, Basapara, Birbhum 731 215, 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)

    2015-02-02

    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.

  10. Atom interferometry experiments with lithium. Accurate measurement of the electric polarizability

    International Nuclear Information System (INIS)

    Miffre, A.

    2005-06-01

    Atom interferometers are very sensitive tools to make precise measurements of physical quantities. This study presents a measurement of the static electric polarizability of lithium by atom interferometry. Our result, α = (24.33 ± 0.16)*10 -30 m 3 , improves by a factor 3 the most accurate measurements of this quantity. This work describes the tuning and the operation of a Mach-Zehnder atom interferometer in detail. The two interfering arms are separated by the elastic diffraction of the atomic wave by a laser standing wave, almost resonant with the first resonance transition of lithium atom. A set of experimental techniques, often complicated to implement, is necessary to build the experimental set-up. After a detailed study of the atom source (a supersonic beam of lithium seeded in argon), we present our experimental atom signals which exhibit a very high fringe visibility, up to 84.5 % for first order diffraction. A wide variety of signals has been observed by diffraction of the bosonic isotope at higher diffraction orders and by diffraction of the fermionic less abundant isotope. The quality of these signals is then used to do very accurate phase measurements. A first experiment investigates how the atom interferometer signals are modified by a magnetic field gradient. An absolute measurement of lithium atom electric polarizability is then achieved by applying a static electric field on one of the two interfering arms, separated by only 90 micrometers. The construction of such a capacitor, its alignment in the experimental set-up and its operation are fully detailed.We obtain a very accurate phase measurement of the induced Lo Surdo - Stark phase shift (0.07 % precision). For this first measurement, the final uncertainty on the electric polarizability of lithium is only 0.66 %, and is dominated by the uncertainty on the atom beam mean velocity, so that a further reduction of the uncertainty can be expected. (author)

  11. Electromagnetic Scattering of Finite and Infinite 3D Lattices in Polarizable Backgrounds

    International Nuclear Information System (INIS)

    Gallinet, Benjamin; Martin, Olivier J. F.

    2009-01-01

    A novel method is elaborated for the electromagnetic scattering from periodical arrays of scatterers embedded in a polarizable background. A dyadic periodic Green's function is introduced to calculate the scattered electric field in a lattice of dielectric or metallic objects. The method exhibits strong advantages: discretization and computation of the field are restricted to the volume of the scatterers in the unit cell, open and periodic boundary conditions for the electric field are included in the Green's tensor, and finally both near and far-fields physics are directly revealed, without any additional computational effort. Promising applications include the design of periodic structures such as frequency-selective surfaces, photonic crystals and metamaterials.

  12. Polarizable Embedding Based on Multiconfigurational Methods: Current Developments and the Road Ahead

    DEFF Research Database (Denmark)

    Hedegård, Erik D.; Jensen, H. J. A.; Kongsted, J.

    2014-01-01

    This perspective gives a brief overview of recent developments within the polarizable embedding (PE) method - a multiscale approach developed over the last years. In particular, we are concerned with a recent coupling of the PE method to a multiconfiguration self-consistent field (MCSCF) code......-srDFT). A short discussion of CAS active spaces is also given. A few sample results using a retinal chromophore surrounded by a protein environment illustrate both the importance of the choice of active space and the importance of dynamical correlation. (C) 2014 Wiley Periodicals, Inc....

  13. Dynamical polarizability of graphene irradiated by circularly polarized ac electric fields

    DEFF Research Database (Denmark)

    Busl, Maria; Platero, Gloria; Jauho, Antti-Pekka

    2012-01-01

    We examine the low-energy physics of graphene in the presence of a circularly polarized electric field in the terahertz regime. Specifically, we derive a general expression for the dynamical polarizability of graphene irradiated by an ac electric field. Several approximations are developed...... that allow one to develop a semianalytical theory for the weak-field regime. The ac field changes qualitatively the single- and many-electron excitations of graphene: Undoped samples may exhibit collective excitations (in contrast to the equilibrium situation), and the properties of the excitations in doped...

  14. Molecular response functions for the polarizable continuum model physical basis and quantum mechanical formalism

    CERN Document Server

    Cammi, Roberto

    2013-01-01

    This Brief presents the main aspects of the response functions theory (RFT) for molecular solutes described within the framework of the Polarizable Continuum Model (PCM). PCM is a solvation model for a Quantum Mechanical molecular system in which the solvent is represented as a continuum distribution of matter. Particular attention is devoted to the description of the basic features of the PCM model, and to the problems characterizing the study of the response function theory for molecules in solution with respect to the analogous theory on isolated molecules.

  15. Blackbody radiation shift, multipole polarizabilities, oscillator strengths, lifetimes, hyperfine constants, and excitation energies in Ca+

    International Nuclear Information System (INIS)

    Safronova, M. S.; Safronova, U. I.

    2011-01-01

    A systematic study of Ca + atomic properties is carried out using a high-precision relativistic all-order method where all single, double, and partial triple excitations of the Dirac-Fock wave functions are included to all orders of perturbation theory. Reduced matrix elements, oscillator strengths, transition rates, and lifetimes are determined for the levels up to n=7. Recommended values and estimates of their uncertainties are provided for a large number of electric-dipole transitions. Electric-dipole scalar polarizabilities for the 5s, 6s, 7s, 8s, 4p j , 5p j , 3d j , and 4d j states and tensor polarizabilities for the 4p 3/2 , 5p 3/2 , 3d j , and 4d j states in Ca + are calculated. Methods are developed to accurately treat the contributions from highly excited states, resulting in significant (factor of 3) improvement in the accuracy of the 3d 5/2 static polarizability value, 31.8(3)a 0 3 , in comparison with the previous calculation [Arora et al., Phys. Rev. A 76, 064501 (2007).]. The blackbody radiation shift of the 4s-3d 5/2 clock transition in Ca + is calculated to be 0.381(4) Hz at room temperature, T=300 K. Electric-quadrupole 4s-nd and electric-octupole 4s-nf matrix elements are calculated to obtain the ground-state multipole E2 and E3 static polarizabilities. Excitation energies of the ns, np, nd, nf, and ng states with n≤ 7 in are evaluated and compared with experiment. Recommended values are provided for the 7p 1/2 , 7p 3/2 , 8p 1/2 , and 8p 3/2 removal energies for which experimental measurements are not available. The hyperfine constants A are determined for the low-lying levels up to n=7. The quadratic Stark effect on hyperfine structure levels of 43 Ca + ground state is investigated. These calculations provide recommended values critically evaluated for their accuracy for a number of Ca + atomic properties for use in planning and analysis of various experiments as well as theoretical modeling.

  16. Relativistic Quadrupole Polarizability for the Ground State of Hydrogen-Like Ions

    International Nuclear Information System (INIS)

    Zhang Yong-Hu; Zhang Xian-Zhou; Tang Li-Yan; Shi Ting-Yun; Mitroy Jim

    2012-01-01

    The static quadrupole polarizabilities for hydrogen-like ions from Z = 1 to Z = 100 in the 1S 1/2 ground state are calculated to high precision by solving the Dirac equation using the B-spline Galerkin method. The results are consistent with the expression of Kaneko [J. Phys. B 10 (1977) 3347] at low Z. The quadrupole oscillator strength sum Σ n f (2) gn is computed to be zero to a very high degree of precision. (atomic and molecular physics)

  17. 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

    with coupled cluster singles and doubles amplitudes, SOPPA(CCSD), and the coupled cluster singles and doubles linear response function method, CCSDLR. The frequency dependence of the polarizabilities is given in terms of the dipole oscillator strength sum rules or Cauchy moments S(-4) and S(-6). Two basis sets...... were employed, Sadlej's medium size polarized basis set and Dunning's correlation consistent basis set of triple- quality augmented by two diffuse functions of each angular momentum (daug-cc-pVTZ). The results are compared to other theoretical results as well as to experimental values for the static...

  18. Self-consistent nonlinearly polarizable shell-model dynamics for ferroelectric materials

    International Nuclear Information System (INIS)

    Mkam Tchouobiap, S.E.; Kofane, T.C.; Ngabireng, C.M.

    2002-11-01

    We investigate the dynamical properties of the polarizable shellmodel with a symmetric double Morse-type electron-ion interaction in one ionic species. A variational calculation based on the Self-Consistent Einstein Model (SCEM) shows that a theoretical ferroelectric (FE) transition temperature can be derive which demonstrates the presence of a first-order phase transition for the potassium selenate (K 2 SeO 4 ) crystal around Tc 91.5 K. Comparison of the model calculation with the experimental critical temperature yields satisfactory agreement. (author)

  19. Multi-Objective Optimization Design for Indirect Forced-Circulation Solar Water Heating System Using NSGA-II

    Directory of Open Access Journals (Sweden)

    Myeong Jin Ko

    2015-11-01

    Full Text Available In this study, the multi-objective optimization of an indirect forced-circulation solar water heating (SWH system was performed to obtain the optimal configuration that minimized the life cycle cost (LCC and maximized the life cycle net energy saving (LCES. An elitist non-dominated sorting genetic algorithm (NSGA-II was employed to obtain the Pareto optimal solutions of the multi-objective optimization. To incorporate the characteristics of practical SWH systems, operation-related decision variables as well as capacity-related decision variables were included. The proposed method was used to conduct a case study wherein the optimal configuration of the SWH system of an office building was determined. The case study results showed that the energy cost decreases linearly and the equipment cost increases more significantly as the LCES increases. However, the results also showed that it is difficult to identify the best solution among the Pareto optimal solutions using only the correlation between the corresponding objective function values. Furthermore, regression analysis showed that the energy and economic performances of the Pareto optimal solutions are significantly influenced by the ratio of the storage tank volume to the collector area (RVA. Therefore, it is necessary to simultaneously consider the trade-off and the effect of the RVA on the Pareto optimal solutions while selecting the best solution from among the optimal solutions.

  20. Prediction of forced convective heat transfer and critical heat flux for subcooled water flowing in miniature tubes

    Science.gov (United States)

    Shibahara, Makoto; Fukuda, Katsuya; Liu, Qiusheng; Hata, Koichi

    2018-02-01

    The heat transfer characteristics of forced convection for subcooled water in small tubes were clarified using the commercial computational fluid dynamic (CFD) code, PHENICS ver. 2013. The analytical model consists of a platinum tube (the heated section) and a stainless tube (the non-heated section). Since the platinum tube was heated by direct current in the authors' previous experiments, a uniform heat flux with the exponential function was given as a boundary condition in the numerical simulation. Two inner diameters of the tubes were considered: 1.0 and 2.0 mm. The upward flow velocities ranged from 2 to 16 m/s and the inlet temperature ranged from 298 to 343 K. The numerical results showed that the difference between the surface temperature and the bulk temperature was in good agreement with the experimental data at each heat flux. The numerical model was extended to the liquid sublayer analysis for the CHF prediction and was evaluated by comparing its results with the experimental data. It was postulated that the CHF occurs when the fluid temperature near the heated wall exceeds the saturated temperature, based on Celata et al.'s superheated layer vapor replenishment (SLVR) model. The suggested prediction method was in good agreement with the experimental data and with other CHF data in literature within ±25%.

  1. 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.

  2. Numerical Study of Laminar Forced Convection of Water/Al2o3 Nanofluid in an Annulus with Constant Wall Temperature

    Directory of Open Access Journals (Sweden)

    Amin Kashani

    2013-04-01

    Full Text Available Laminar forced convection of a nanofluid consisting of water and Al2O3 in a horizontal annulus has been studied numerically. Two-phase mixture model has been used to investigate thermal behaviors of the nanofluid over constant temperature thermal boundary condition and with different volume concentration of nanoparticles. Comparisons with previously published experimental and analytical works on flow behavior in horizontal annulus show good agreements between the results as volume fraction is zero. In general convective heat transfer coefficient increases with nanoparticle concentration. ABSTRAK: Kertaskerja ini mengkaji secara numerik olakan paksa bendalir lamina yang menganduangi air dan Al2O3 didalam anulus mendatar. Model campuran dua fasa digunakan bagi mengkaji tingkah laku haba bendalir nano pada keadaan suhu malar dengan kepekatan nanopartikel berbeza. Perbandingan dengan karya eksperimen dan analitikal yang telah diterbitkan menunjukkan bahawa kelakuan aliran didalm anulus mendatar adalah baik apabila pecahan isipadu adalah sifar. Pada amnya, pekali pemindahan haba olakan meningkat dengan kepekatan nanopartikel. KEYWORDS: nanofluid; volume concentration; heat transfer enhancement; laminar flow convection; annulus

  3. 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.

  4. Band gap and polarizability of boro-tellurite glass: Influence of erbium ions

    Science.gov (United States)

    Said Mahraz, Zahra Ashur; Sahar, M. R.; Ghoshal, S. K.

    2014-08-01

    Understanding the influence of rare earth ions in improving the structural and optical properties of inorganic glasses are the key issues. Er3+-doped zinc boro-tellurite glasses with composition 30B2O3-10ZnO-(60-x) TeO2-xEr2O3 are prepared (x = 0, 0.5, 1, 1.5 and 2 mol%) using melt quenching technique. The physical and optical characterizations are measured by density and UV-Vis-IR absorption spectroscopy. The color of the glass changed from light yellow to deep pink due to the introduction of Er3+ ions. The maximum density is found to be ∼4.73 g cm-3 for 1 mol% of Er3+ doping. The variations in the polarizability (6.7-6.8 cm3) and the molar volume (27.987-28.827 cm3 mol-1) with dopant concentration are ascribed to the formation of non-bridging oxygen. This observation is consistent with the alteration of number of bonds per unit volume. The direct and indirect optical band gaps are increased while the phonon cut-off wavelength and Urbach energy decreased with the increase of erbium content. A high density and wide transparency range in VIS-IR area are achieved. Our results on high refractive index (∼2.416) and polarizability suggest that these glasses are potential for photonics, solid state lasers and communications devices.

  5. The concept of apparent polarizability for calculating the extinction of electromagnetic radiation by porous aerosol particles

    Science.gov (United States)

    Haspel, C.; Adler, G.

    2017-04-01

    In the current study, the electromagnetic properties of porous aerosol particles are calculated in two ways. In the first, a porous target input file is generated by carving out voids in an otherwise homogeneous particle, and the discrete dipole approximation (DDA) is used to compute the extinction efficiency of the particle assuming that the voids are near vacuum dielectrics and assuming random particle orientation. In the second, an effective medium approximation (EMA) style approach is employed in which an apparent polarizability of the voids is defined based on the well-known solution to the problem in classical electrostatics of a spherical cavity within a dielectric. It is found that for porous particles with smaller overall diameter with respect to the wavelength of incident radiation, describing the voids as near vacuum dielectrics within the DDA sufficiently reproduces measured values of extinction efficiency, whereas for porous particles with moderate to larger overall diameters with respect to the wavelength of the radiation, the apparent polarizability EMA approach better reproduces the measured values of extinction efficiency.

  6. Enhancement of molecular polarizabilities by the push-pull mechanism: A DFT study of substituted hexatriene

    Energy Technology Data Exchange (ETDEWEB)

    Labidi, N.S., E-mail: labidi2006@univ-usto.d [Department of chemistry, Faculty of sciences, University of the Sciences and Technology of Oran (U.S.T.O.MB), BP-1505 Oran El-M' naouer, 31000 (Algeria); Djebaili, A. [Faculte des Sciences, Universite de Batna, 05000 (Algeria)

    2010-05-25

    The static polarizabilities {alpha} for a series of substituted hexatriene molecules of the NO{sub 2}-(CH=CH){sub 3}-D and NO{sub 2}-(CH=CH){sub 3}-A types (D, A = N(Me){sub 2}, Br, OCH{sub 3},CH{sub 3}, NH{sub 2}, Cl, OH, F, COCN, C{sub 2}H, COF, NO, CHO, CN, CF{sub 3}) have been computed using DFT method at B3LYP/6-311 G(d,p) level of theory. Our results allowed to sort out the considered {Pi}-donor and {Pi}-acceptor substituents by decreasing static isotropic {alpha} value. An excellent agreement between the DFT and PM6 results, they give a correlation coefficient of 0.97. Miller QSAR-quality polarizability calculations give a correlation coefficient of 0.99 when compared with B3LYP/6-311G(d,p) values. Empirical models based on molecular volumes give unrealistic values for <{alpha}> but these values correlate well 0.97 with B3LYP/6-311G(d,p) results.

  7. Electrochemical characteristics of ideal polarizable interfaces with limited number of charge carriers.

    Science.gov (United States)

    Přibyl, Michal; Slouka, Zdeněk

    2015-11-01

    Recent progress in material chemistry and surface engineering has led to emergence of new electrode materials with unique physical and electrochemical properties. Here, we introduce a physical model describing charging of ideal polarizable electrode-electrolyte interface where the electrode is characterized by a limited capacity to store charge. The analytical model treats the electrode and electrolyte phases as independent nonlinear capacitors that are eventually coupled through the condition of equality of the total stored electrical charge opposite in sign. Gouy-Chapman and condensed layer theories applied to a general 1:n valent electrolyte are used to predict dependencies of differential capacitance of the electrolyte phase and surface concentration of the electrical charge on the applied potential. The model of the nonlinear capacitor for the electrode phase is described by a theory of electron donors and acceptors present in conductive solids as a result of thermal fluctuations. Both the differential capacitance and the surface concentration of the electrical charge in the electrode are evaluated as functions of the applied potential and related to the capacity of the electrode phase to accumulate charge and its ability to form electron donors and acceptors. The knowledge of capacitive properties of both phases allows to predict electrochemical characteristics of ideal polarizable interfaces, e.g., current responses in linear sweep voltammetry. The coupled model also shows significant potential drops in the electrode comparable to those in the electrolyte phase for materials with low charge carrier concentrations.

  8. Effects of torus wall flexibility on forces in the Mark I Boiling Water Reactor Pressure Suppression System. Part I

    International Nuclear Information System (INIS)

    Martin, R.W.; McCauley, E.W.

    1977-09-01

    The authors investigated the effects of torus wall flexibility in the pressure suppression system of a Mark I boiling water reactor (BWR) when the torus wall is subjected to hydrodynamic loadings. Using hypothetical models, they examined these flexibility effects under two hydrodynamic loading conditions: (1) a steam relief valve (SRV) discharge pulse, and (2) a loss-of-coolant accident (LOCA) chugging pulse. In the analyses of these events they used a recently developed two-dimensional finite element computer code. Taking the basic geometry and dimensions of the Monticello Mark I BWR nuclear power plant (in Monticello, Minnesota, U.S.A.), they assessed the effects of flexibility in the torus wall by changing values of the inside-diameter-to-wall-thickness ratio. Varying the torus wall thickness (t) with respect to the inside diameter (D) of the torus, they assigned values to the ratio D/t ranging from 0 (infinitely rigid) to 600 (highly flexible). In the case of a modeled steam relief valve (SRV) discharge pulse, they found the peak vertical reaction force on the torus was reduced from that of a rigid wall response by a factor of 3 for the most highly flexible, plant-simulated wall (D/t = 600). The reduction factor for a modeled loss-of-coolant accident (LOCA) chugging pulse was shown to be 1.5. The two-dimensional analyses employed overestimate these reduction factors but have provided, as intended, definition of the effect of torus boundary stiffness. In the work planned for FY79, improved modeling of the structure and of the source is expected to result in factors more directly applicable to actual pressure suppression systems

  9. CO(2)-forced evolution of plant gas exchange capacity and water-use efficiency over the Phanerozoic.

    Science.gov (United States)

    Franks, P J; Beerling, D J

    2009-03-01

    The capacity of plants to fix carbon is ultimately constrained by two core plant attributes: photosynthetic biochemistry and the conductance to CO(2) diffusion from the atmosphere to sites of carboxylation in chloroplasts, predominantly stomatal conductance. Analysis of fossilized plant remains shows that stomatal density (number per unit area, D) and size (length by width, S) have fluctuated widely over the Phanerozoic Eon, indicating changes in maximum stomatal conductance. Parallel changes are likely to have taken place in leaf photosynthetic biochemistry, of which maximal rubisco carboxylation rate, V(cmax) is a central element. We used measurements of S and D from fossilized plant remains spanning the last 400 Myr (most of the Phanerozoic), together with leaf gas exchange data and modeled Phanerozoic trends in atmospheric CO(2) concentration, [CO(2)](a), to calibrate a [CO(2)](a)-driven model of the long-term environmental influences on S, D and V(cmax). We show that over the Phanerozoic large changes in [CO(2)](a) forced S, D and V(cmax) to co-vary so as to reduce the impact of the change in [CO(2)](a) on leaf CO(2) assimilation for minimal energetic cost and reduced nitrogen requirements. Underlying this is a general negative correlation between S and D, and a positive correlation between water-use efficiency and [CO(2)](a). Furthermore, the calculated steady rise in stomatal conductance over the Phanerozoic is consistent with independent evidence for the evolution of plant hydraulic capacity, implying coordinated and sustained increase in gas exchange capacity and hydraulic capacity parallel long-term increases in land plant diversity.

  10. Ab initio determination of polarizabilities and van der Waals coefficients of Li atoms using the relativistic coupled-cluster method

    NARCIS (Netherlands)

    Wansbeek, L. W.; Sahoo, B. K.; Timmermans, R. G. E.; Das, B. P.; Mukherjee, D.

    We report on a technique to determine the van der Waals coefficients of lithium (Li) atoms based on relativistic coupled-cluster theory. These quantities are determined using the imaginary parts of the scalar dipole and quadrupole polarizabilities, which are evaluated using an approach that we have

  11. Polarizability of Six-Helix Bundle and Triangle DNA Origami and Their Escape Characteristics from a Dielectrophoretic Trap.

    Science.gov (United States)

    Gan, Lin; Camacho-Alanis, Fernanda; Ros, Alexandra

    2015-12-15

    DNA nanoassemblies, such as DNA origamis, hold promise in biosensing, drug delivery, nanoelectronic circuits, and biological computing, which require suitable methods for migration and precision positioning. Insulator-based dielectrophoresis (iDEP) has been demonstrated as a powerful migration and trapping tool for μm- and nm-sized colloids as well as DNA origamis. However, little is known about the polarizability of origami species, which is responsible for their dielectrophoretic migration. Here, we report the experimentally determined polarizabilities of the six-helix bundle origami (6HxB) and triangle origami by measuring the migration times through a potential landscape exhibiting dielectrophoretic barriers. The resulting migration times correlate to the depth of the dielectrophoretic potential barrier and the escape characteristics of the origami according to an adapted Kramer's rate model, allowing their polarizabilities to be determined. We found that the 6HxB polarizability is larger than that of the triangle origami, which correlates with the variations in charge density of both origamis. Further, we discuss the orientation of both origami species in the dielectrophoretic trap and discuss the influence of diffusion during the escape process. Our study provides detailed insight into the factors contributing to the migration through dielectrophoretic potential landscapes, which can be exploited for applications with DNA and other nanoassemblies based on dielectrophoresis.

  12. Basis set convergence on static electric dipole polarizability calculations of alkali-metal clusters

    Energy Technology Data Exchange (ETDEWEB)

    Souza, Fabio A. L. de; Jorge, Francisco E., E-mail: jorge@cce.ufes.br [Departamento de Fisica, Universidade Federal do Espirito Santo, 29060-900 Vitoria-ES (Brazil)

    2013-07-15

    A hierarchical sequence of all-electron segmented contracted basis sets of double, triple and quadruple zeta valence qualities plus polarization functions augmented with diffuse functions for the atoms from H to Ar was constructed. A systematic study of basis sets required to obtain reliable and accurate values of static dipole polarizabilities of lithium and sodium clusters (n = 2, 4, 6 and 8) at their optimized equilibrium geometries is reported. Three methods are examined: Hartree-Fock (HF), second-order Moeller-Plesset perturbation theory (MP2), and density functional theory (DFT). By direct calculations or by fitting the directly calculated values through one extrapolation scheme, estimates of the HF, MP2 and DFT complete basis set limits were obtained. Comparison with experimental and theoretical data reported previously in the literature is done (author)

  13. New predictions for generalized spin polarizabilities from heavy baryon chiral perturbation theory

    International Nuclear Information System (INIS)

    Chung-Wen Kao; Barbara Pasquini; Marc Vanderhaeghen

    2004-01-01

    We extract the next-to-next-to-leading order results for spin-flip generalized polarizabilities (GPs) of the nucleon from the spin-dependent amplitudes for virtual Compton scattering (VCS) at Ο(p 4 ) in heavy baryon chiral perturbation theory. At this order, no unknown low energy constants enter the theory, allowing us to make absolute predictions for all spin-flip GPs. Furthermore, by using constraint equations between the GPs due to nucleon crossing combined with charge conjugation symmetry of the VCS amplitudes, we get a next-to-next-to-next-to-leading order prediction for one of the GPs. We provide estimates for forthcoming double polarization experiments which allow to access these spin-flip GPs of the nucleon

  14. Insight into induced charges at metal surfaces and biointerfaces using a polarizable Lennard-Jones potential.

    Science.gov (United States)

    Geada, Isidro Lorenzo; Ramezani-Dakhel, Hadi; Jamil, Tariq; Sulpizi, Marialore; Heinz, Hendrik

    2018-02-19

    Metallic nanostructures have become popular for applications in therapeutics, catalysts, imaging, and gene delivery. Molecular dynamics simulations are gaining influence to predict nanostructure assembly and performance; however, instantaneous polarization effects due to induced charges in the free electron gas are not routinely included. Here we present a simple, compatible, and accurate polarizable potential for gold that consists of a Lennard-Jones potential and a harmonically coupled core-shell charge pair for every metal atom. The model reproduces the classical image potential of adsorbed ions as well as surface, bulk, and aqueous interfacial properties in excellent agreement with experiment. Induced charges affect the adsorption of ions onto gold surfaces in the gas phase at a strength similar to chemical bonds while ions and charged peptides in solution are influenced at a strength similar to intermolecular bonds. The proposed model can be applied to complex gold interfaces, electrode processes, and extended to other metals.

  15. 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.

  16. The Second-Order Polarization Propagator Approximation (SOPPA) method coupled to the polarizable continuum model

    DEFF Research Database (Denmark)

    Eriksen, Janus Juul; Solanko, Lukasz Michal; Nåbo, Lina J.

    2014-01-01

    We present an implementation of the Polarizable Continuum Model (PCM) in combination with the Second–Order Polarization Propagator Approximation (SOPPA) electronic structure method. In analogy with the most common way of designing ground state calculations based on a Second–Order Møller-Plesset (MP......2) wave function coupled to PCM, we introduce dynamical PCM solvent effects only in the Random Phase Approximation (RPA) part of the SOPPA response equations while the static solvent contribution is kept in both the RPA terms as well as in the higher order correlation matrix components of the SOPPA...... response equations. By dynamic terms, we refer to contributions that describe a change in environmental polarization which, in turn, reflects a change in the core molecular charge distribution upon an electronic excitation. This new combination of methods is termed PCM-SOPPA/RPA. We apply this newly...

  17. The Electromagnetic Zero-Point Field and the Flat Polarizable Vacuum Representation

    CERN Document Server

    Desiato, J T

    2003-01-01

    There are several interpretations of the Polarizable Vacuum (PV). One is the variable speed of light (VSL) approach, that has been shown to be isomorphic to General Relativity (GR) within experimental limits. However, another interpretation is representative of flat geometry, in which intervals of time and distance are measured in local inertial reference frames where the speed of light remains constant. The Flat PV approach leads to variable impedance transformations, governed by the spectral energy content of the Quantum Vacuum’s Electromagnetic (EM) Zero-Point Field (ZPF). The EM ZPF consists of photons. An unlimited number of photons may occupy the same quantum state at an arbitrary set of coordinates. Therefore, the spectral energy of the ZPF may be varied smoothly, represented by a superposition of EM waves with a large number of photons per cubic wavelength. Utilizing the Flat PV representation, a family of frequency dependent solutions of Poisson’s equation are derived, that may be applied as tool...

  18. Hydroelastic responses of pontoon type very large floating offshore structures. 2nd Report. Effect of the water depth and the drift forces; Pontoon gata choogata futaishiki kaiyo kozobutsu no harochu chosei oto ni kansuru kenkyu. 2. Senkai eikyo to hyoryuryoku

    Energy Technology Data Exchange (ETDEWEB)

    Maeda, H.; Miyajima, S. [The University of Tokyo, Tokyo (Japan). Institute of Industrial Science; Masuda, K.; Ikoma, T. [Nihon University, Tokyo (Japan). College of Science and Technology

    1996-12-31

    Steady-state drift force in regular waves is theoretically analyzed. It is also studied under combined external force experimentally using a two-dimensional water tank. The fluid forces are analyzed by the pressure distribution method based on the potential theory, in which the effects of water depth are taken into account to discuss the effects of elastic deformation of the floating structure on the drift characteristics of steady-state waves. The tests were carried out using a wave-making circulating water tank equipped with a wind duct to create wind, waves and tidal flow. Drift force under a combined external force by wind, wave and/or tidal flow cannot be accurately predicted by arithmetically adding these components. For predicting drift force by tidal flow, it is necessary to take into account drag force in current at the floating structure bottom as well as that in wind at the front face. Drift force by tidal flow is affected by shallowness of water, which should be taken into account for drag forces. The floating structure will be deformed along the wave face as its stiffness decreases, basically decreasing steady-state drift force. 9 refs., 14 figs.

  19. Virtual Compton Scattering at MAMI and measurement of the proton generalized polarizabilities

    International Nuclear Information System (INIS)

    Roche, Julie

    1998-01-01

    We have measured the absolute unpolarized cross sections for photon electro-production of the proton with the Three-Spectrometer-Setup at MAMI at a momentum transfer q=600 MeV (or squared quadra-momentum of the virtual photon 0.33 GeV square) and a virtual photon polarization 0.62. The momentum for the outgoing real photon q' ranged from 33 to 111 MeV. We extracted two combinations of the generalized polarizabilities (GPs) of the proton. The reaction of interest is Virtual Compton Scattering off the proton. We can access to a measurement of the rigidity of the internal structure of the nucleon. Below pion production threshold but arbitrary squared quadra-momentum of the virtual photon, measured observables are the GPs. They generalize the concept of electric and magnetic polarizabilities already defined in Real Compton Scattering. Experimentally, the scattered electron was detected in coincidence with the recoiling proton in two high-resolution spectrometers. The photon emission process was selected by a cut on the missing mass squared distribution around zero. This PhD work describes the analysis work from raw data to absolute and precise cross sections (within a 3 pc statistical and 4 pc systematic accuracies). Our experiment at Mainz demonstrates that it is possible to measure two structure functions related to the GPs; extracted values are presented. These observables are compared with theoretical predictions and are very efficient to disentangle models of the non-perturbative structure of the nucleon. (author) [fr

  20. Chemical Potentials, Activity Coefficients, and Solubility in Aqueous NaCl Solutions: Prediction by Polarizable Force Fields.

    Czech Academy of Sciences Publication Activity Database

    Moučka, F.; Nezbeda, Ivo; Smith, W.R.

    2016-01-01

    Roč. 11, č. 4 (2016), s. 1756-1764 ISSN 1549-9618 Grant - others:NSERC(CA) OGP1041 Institutional support: RVO:67985858 Keywords : monte-carlo simulations * molecular-dynamic simulations * free-energy Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 5.245, year: 2016

  1. [Study on the types and water pollution driving forces of the typical and medium-small-sized cities in the southern China based on the analysis of water environment].

    Science.gov (United States)

    Jiao, Shi-Xing; Wang, La-Chun; Huo, Yu; Chen, Chang-Chun; Teng, Juan

    2009-07-15

    According to the major pollution sources of urban water environment, 10 indexes such as industrial sewage quantity were closen to establish evaluation indexes system about the types and influencing factors of the typical and medium-small-sized cities in the southern China. Case studies of 16 typical and medium-small-sized cities were taken in Jiangsu, Zhejiang, Hubei and Anhui provinces. Combined with SPSS 11.0 cluster analysis results, city types were divided in reference to the values of water resources comprehensive pollution indexes and economical development indexes. The driving forces about city water environment pollution were studied by principal component analysis method. The result indicates that the 16 cities belong to two categories and four sub-categories, which are rich economy as well as light pollution of water environment and poor economy as well as heavy pollution of water environment. The influencing factors of water environment pollution are in sequence of industrial water pollution, agricultural no-point source pollution and urban domestic water pollution. The main factors of water environment pollution influenced I category cities, II as well as IV category cities and III category cities are industrial water pollution, urban domestic pollution and agricultural no-point source pollution respectively.

  2. Reactive Force Fields via Explicit Valency

    Science.gov (United States)

    Kale, Seyit

    Computational simulations are invaluable in elucidating the dynamics of biological macromolecules. Unfortunately, reactions present a fundamental challenge. Calculations based on quantum mechanics can predict bond formation and rupture; however they suffer from severe length- and time-limitations. At the other extreme, classical approaches provide orders of magnitude faster simulations; however they regard chemical bonds as immutable entities. A few exceptions exist, but these are not always trivial to adopt for routine use. We bridge this gap by providing a novel, pseudo-classical approach, based on explicit valency. We unpack molecules into valence electron pairs and atomic cores. Particles bear ionic charges and interact via pairwise-only potentials. The potentials are informed of quantum effects in the short-range and obey dissociation limits in the long-range. They are trained against a small set of isolated species, including geometries and thermodynamics of small hydrides and of dimers formed by them. The resulting force field captures the essentials of reactivity, polarizability and flexibility in a simple, seamless setting. We call this model LEWIS, after the chemical theory that inspired the use of valence pairs. Following the introduction in Chapter 1, we initially focus on the properties of water. Chapter 2 considers gas phase clusters. To transition to the liquid phase, Chapter 3 describes a novel pairwise long-range compensation that performs comparably to infinite lattice summations. The approach is suited to ionic solutions in general. In Chapters 4 and 5, LEWIS is shown to correctly predict the dipolar and quadrupolar response in bulk liquid, and can accommodate proton transfers in both acid and base. Efficiency permits the study of proton defects at dilutions not accessible to experiment or quantum mechanics. Chapter 6 discusses explicit valency approaches in other hydrides, forming the basis of a reactive organic force field. Examples of simple

  3. High quality NMR structures: a new force field with implicit water and membrane solvation for Xplor-NIH

    Energy Technology Data Exchange (ETDEWEB)

    Tian, Ye [Sanford-Burnham-Prebys Medical Discovery Institute (United States); Schwieters, Charles D. [National Institutes of Health, Center for Information Technology (United States); Opella, Stanley J. [University of California San Diego, Department of Chemistry and Biochemistry (United States); Marassi, Francesca M., E-mail: fmarassi@sbmri.org [Sanford-Burnham-Prebys Medical Discovery Institute (United States)

    2017-01-15

    Structure determination of proteins by NMR is unique in its ability to measure restraints, very accurately, in environments and under conditions that closely mimic those encountered in vivo. For example, advances in solid-state NMR methods enable structure determination of membrane proteins in detergent-free lipid bilayers, and of large soluble proteins prepared by sedimentation, while parallel advances in solution NMR methods and optimization of detergent-free lipid nanodiscs are rapidly pushing the envelope of the size limit for both soluble and membrane proteins. These experimental advantages, however, are partially squandered during structure calculation, because the commonly used force fields are purely repulsive and neglect solvation, Van der Waals forces and electrostatic energy. Here we describe a new force field, and updated energy functions, for protein structure calculations with EEFx implicit solvation, electrostatics, and Van der Waals Lennard-Jones forces, in the widely used program Xplor-NIH. The new force field is based primarily on CHARMM22, facilitating calculations with a wider range of biomolecules. The new EEFx energy function has been rewritten to enable OpenMP parallelism, and optimized to enhance computation efficiency. It implements solvation, electrostatics, and Van der Waals energy terms together, thus ensuring more consistent and efficient computation of the complete nonbonded energy lists. Updates in the related python module allow detailed analysis of the interaction energies and associated parameters. The new force field and energy function work with both soluble proteins and membrane proteins, including those with cofactors or engineered tags, and are very effective in situations where there are sparse experimental restraints. Results obtained for NMR-restrained calculations with a set of five soluble proteins and five membrane proteins show that structures calculated with EEFx have significant improvements in accuracy, precision

  4. Evaluation of military field-water quality: Volume 9, Data for assessing health risks in potential theaters of operation for US military forces: (Final report)

    Energy Technology Data Exchange (ETDEWEB)

    Daniels, J.I.; Layton, D.W. (eds.)

    1988-02-01

    Data are presented in this volume for assessing the health risks in populations of military personnel that could result as a consequence of exposure to field waters containing constituents or infectious organisms of military concern, which are from natural and anthropogenic sources, at levels above those recommended as field-water-quality standards (i.e., above safe levels). Turbidity and color are the physical properties that are of military concern in field water. The other constituents that are of military concern in field water are (1) total dissolved solids, (2) chloride, (3) magnesium, (4) sulfate, (5) arsenic, (6) cyanide, (7) the pesticide lindane, and (8) metabolites of algae and associated bacteria. Bacteria, viruses, and parasites (e.g., protozoa and helminths) are categories of water-related infectious organisms that are of military concern. Figures were developed from dose-response data to enable military risk managers to quickly assess the potential performance-degrading effects in personnel exposed to a measured concentration of a particular constituent in field water. The general physical, chemical, and biological quality of field waters in geographic regions worldwide, representing potential theaters of operation for U.S. military forces, also are evaluated. This analysis is based on available water-quality monitoring data and indicators of likely water-quality conditions (e.g., geohydrology, climate, sanitation, industrialization, etc.). Accompanying our evaluation are maps and tables alerting military planners and risk managers to the physical, chemical, or biological quality of field water that can be expected generally in geographic regions of concern.

  5. Molecular dynamics simulation of sodium aluminosilicate glass structures and glass surface-water reactions using the reactive force field (ReaxFF)

    Science.gov (United States)

    Dongol, R.; Wang, L.; Cormack, A. N.; Sundaram, S. K.

    2018-05-01

    Reactive potentials are increasingly used to study the properties of glasses and glass water reactions in a reactive molecular dynamics (MD) framework. In this study, we have simulated a ternary sodium aluminosilicate glass and investigated the initial stages of the glass surface-water reactions at 300 K using reactive force field (ReaxFF). On comparison of the simulated glass structures generated using ReaxFF and classical Buckingham potentials, our results show that the atomic density profiles calculated for the surface glass structures indicate a bond-angle distribution dependency. The atomic density profiles also show higher concentrations of non-bridging oxygens (NBOs) and sodium ions at the glass surface. Additionally, we present our results of formation of silanol species and the diffusion of water molecules at the glass surface using ReaxFF.

  6. Physical and biological controls on the carbonate chemistry of coral reef waters: effects of metabolism, wave forcing, sea level, and geomorphology.

    Directory of Open Access Journals (Sweden)

    James L Falter

    Full Text Available We present a three-dimensional hydrodynamic-biogeochemical model of a wave-driven coral-reef lagoon system using the circulation model ROMS (Regional Ocean Modeling System coupled with the wave transformation model SWAN (Simulating WAves Nearshore. Simulations were used to explore the sensitivity of water column carbonate chemistry across the reef system to variations in benthic reef metabolism, wave forcing, sea level, and system geomorphology. Our results show that changes in reef-water carbonate chemistry depend primarily on the ratio of benthic metabolism to the square root of the onshore wave energy flux as well as on the length and depth of the reef flat; however, they are only weakly dependent on channel geometry and the total frictional resistance of the reef system. Diurnal variations in pCO(2, pH, and aragonite saturation state (Ω(ar are primarily dependent on changes in net production and are relatively insensitive to changes in net calcification; however, net changes in pCO(2, pH, and Ω(ar are more strongly influenced by net calcification when averaged over 24 hours. We also demonstrate that a relatively simple one-dimensional analytical model can provide a good description of the functional dependence of reef-water carbonate chemistry on benthic metabolism, wave forcing, sea level, reef flat morphology, and total system frictional resistance. Importantly, our results indicate that any long-term (weeks to months net offsets in reef-water pCO(2 relative to offshore values should be modest for reef systems with narrow and/or deep lagoons. Thus, the long-term evolution of water column pCO(2 in many reef environments remains intimately connected to the regional-scale oceanography of offshore waters and hence directly influenced by rapid anthropogenically driven increases in pCO(2.

  7. Physical and Biological Controls on the Carbonate Chemistry of Coral Reef Waters: Effects of Metabolism, Wave Forcing, Sea Level, and Geomorphology

    Science.gov (United States)

    Falter, James L.; Lowe, Ryan J.; Zhang, Zhenlin; McCulloch, Malcolm

    2013-01-01

    We present a three-dimensional hydrodynamic-biogeochemical model of a wave-driven coral-reef lagoon system using the circulation model ROMS (Regional Ocean Modeling System) coupled with the wave transformation model SWAN (Simulating WAves Nearshore). Simulations were used to explore the sensitivity of water column carbonate chemistry across the reef system to variations in benthic reef metabolism, wave forcing, sea level, and system geomorphology. Our results show that changes in reef-water carbonate chemistry depend primarily on the ratio of benthic metabolism to the square root of the onshore wave energy flux as well as on the length and depth of the reef flat; however, they are only weakly dependent on channel geometry and the total frictional resistance of the reef system. Diurnal variations in pCO2, pH, and aragonite saturation state (Ωar) are primarily dependent on changes in net production and are relatively insensitive to changes in net calcification; however, net changes in pCO2, pH, and Ωar are more strongly influenced by net calcification when averaged over 24 hours. We also demonstrate that a relatively simple one-dimensional analytical model can provide a good description of the functional dependence of reef-water carbonate chemistry on benthic metabolism, wave forcing, sea level, reef flat morphology, and total system frictional resistance. Importantly, our results indicate that any long-term (weeks to months) net offsets in reef-water pCO2 relative to offshore values should be modest for reef systems with narrow and/or deep lagoons. Thus, the long-term evolution of water column pCO2 in many reef environments remains intimately connected to the regional-scale oceanography of offshore waters and hence directly influenced by rapid anthropogenically driven increases in pCO2. PMID:23326411

  8. Radiative forcing by dust and black carbon in snow of High Mountain Asia: Implications for glaciers and water resources

    Science.gov (United States)

    Painter, Thomas; Qian, Yun

    2017-04-01

    Snow and ice of High Mountain Asia provide critical freshwater supply to over a billion people and provide climate influence through higher albedo and lower thermal conductivity. High Mountain Asia holds the greatest amount of ice outside of Earth's polar region and as such has great potential to contribute to sea level rise. Snow cover and glaciers have been in general negative trend across the Anthropocene, yet there are large uncertainties in the scale of that retreat, the magnitude of the resulting contribution to sea-level rise, and in particular the causes. Our overarching science goal is to better understand the physical processes that are driving changes in High Mountain Asia snow and ice. Here, we present analysis of our NASA remote sensing retrievals of radiative forcing by dust and black carbon in snow and ice from MODIS, VIIRS, and Landsat 8 in the study domain of the NASA High Mountain Asia program. We also evaluate the simulations of radiative forcing by impurities in snow from the Weather Research and Forecasting (WRF) model coupled with its chemistry component (Chem), the land surface scheme of the Community Land Model (CLM), and the snow, ice, and aerosol radiative transfer model SNICAR. The unique suite of remote sensing products are (1) the MODIS Snow Covered Area and Grain size (MODSCAG) from which we calculate fractional snow covered area and the spatial bulk surface snow grain size of that fractional cover, and (2) the MODIS Dust Radiative Forcing in Snow (MODDRFS) from which we calculate clear-sky radiative forcing by impurities in snow. The analysis will be cast in context of our understanding of at-surface radiative forcing by anomalies in greenhouse gases and give us insight into the controls on snow and glacier retreat.

  9. Off-planar geometry and structural instability of EDO-TTF explained by using the extended debye polarizability model for bond angles.

    Science.gov (United States)

    Linker, Gerrit-Jan; van Duijnen, Piet Th; van Loosdrecht, Paul H M; Broer, Ria

    2012-07-05

    The geometry of ethylenedioxy-tetrathiafulvalene, EDO-TTF, plays an important role in the metal-insulator transition in the charge transfer salt (EDO-TTF)(2)PF(6). The planar and off-planar geometrical conformations of the EDO-TTF molecules are explained using an extended Debye polarizability model for the bond angle. The geometrical structure of EDO-TTF is dictated by its four sulfur bond angles and these are, in turn, determined by the polarizability of the sulfur atoms. With Hartree-Fock and second-order Møller-Plesset perturbation theory calculations on EDO-TTF, TTF, H(2)S, and their oxygen and selenium substituted counterparts we confirm this hypothesis. The Debye polarizability model for bond angles relates directly the optimum bond angle with the polarizability of the center atom. Considering the (EDO-TTF)(2)PF(6) material in this light proves to be very fruitful.

  10. Organic ion association in aqueous phase and ab initio-based force fields: The case of carboxylate/ammonium salts

    Science.gov (United States)

    Houriez, Céline; Vallet, Valérie; Réal, Florent; Meot-Ner Mautner, Michael; Masella, Michel

    2017-10-01

    We performed molecular dynamics simulations of carboxylate/methylated ammonium ion pairs solvated in bulk water and of carboxylate/methylated ammonium salt solutions at ambient conditions using an ab initio-based polarizable force field whose parameters are assigned to reproduce only high end quantum computations, at the Møller-Plesset second-order perturbation theory/complete basis set limit level, regarding single ions and ion pairs as isolated and micro-hydrated in gas phase. Our results agree with the available experimental results regarding carboxylate/ammonium salt solutions. For instance, our force field approach predicts the percentage of acetate associated with ammonium ions in CH3 COO-/CH3 NH3+ solutions at the 0.2-0.8M concentration scale to range from 14% to 35%, in line with the estimates computed from the experimental ion association constant in liquid water. Moreover our simulations predict the number of water molecules released from the ion first hydration shell to the bulk upon ion association to be about 2.0 ± 0.6 molecules for acetate/protonated amine ion pairs, 3.1 ± 1.5 molecules for the HCOO-/NH4+ pair and 3.3 ± 1.2 molecules for the CH3COO-/(CH3)4N+ pair. For protonated amine-based ion pairs, these values are in line with experiment for alkali/halide pairs solvated in bulk water. All these results demonstrate the promising feature of ab initio-based force fields, i.e., their capacity in accurately modeling chemical systems that cannot be readily investigated using available experimental techniques.

  11. Advective and atmospheric forced changes in heat and fresh water content in the Norwegian Sea, 1951-2010

    Science.gov (United States)

    Mork, Kjell Arne; Skagseth, Øystein; Ivshin, Victor; Ozhigin, Vladimir; Hughes, Sarah L.; Valdimarsson, Hédinn

    2014-09-01

    Climate variability in the Norwegian Sea was investigated in terms of ocean heat and fresh water contents of Atlantic water above a reference surface, using hydrographic data during spring 1951-2010. The main processes acting on this variability were examined and then quantified. The area-averaged water mass cooled and freshened, but a deepening of the reference surface resulted in a positive trend in the heat content of 0.3 W m-2. Air-sea heat fluxes explained about half of the interannual variability in heat content. The effect of the advection of Atlantic and Arctic waters on the variability varied with time, apparently due to large-scale changes in the ocean circulation. The data are consistent with the explanation that changing wind patterns caused buffering and then release of Arctic water in the Iceland Sea during the late 1960s to early 1970s, and this caused large hydrographic changes in the Norwegian Sea.

  12. Ab initio self-consistent calculations of the Compton profiles and polarizabilities of diamond and cubic boron nitride

    CERN Document Server

    Ayma, D; Lichanot, A

    1998-01-01

    Compton profiles, polarizabilities and related functions of diamond and cubic boron nitride have been investigated within the Hartree-Fock approximation and the density functional theory, calculated within the local density approximation and generalized gradient approximation, but without any explicit correlation correction for the Compton profiles. The correlation part already included in the standard uncorrected density functional theory is deduced from the comparison of the two types of calculation. The Compton profile and reciprocal-form-factor anisotropies, polarizability, dielectric constant and energy loss function of the two compounds are compared at the same level of accuracy. These properties are very close in spite of the rather different chemical bonds due to the charge transfer occurring in cubic boron nitride and gaps. (author)

  13. 4fn-15d centroid shift in lanthanides and relation with anion polarizability, covalency, and cation electronegativity

    International Nuclear Information System (INIS)

    Dorenbos, P.; Andriessen, J.; Eijk, C.W.E. van

    2003-01-01

    Data collected on the centroid shift of the 5d-configuration of Ce 3+ in oxide and fluoride compounds were recently analyzed with a model involving the correlated motion between 5d-electron and ligand electrons. The correlation effects are proportional to the polarizability of the anion ligands and it leads, like covalency, to lowering of the 5d-orbital energies. By means of ab initio Hartree-Fock-LCAO calculations including configuration interaction the contribution from covalency and correlated motion to the centroid shift are determined separately for Ce 3+ in various compounds. It will be shown that in fluoride compounds, covalency provides an insignificant contribution. In oxides, polarizability appears to be of comparable importance as covalency

  14. [Environmental investigation of ground water contamination at Wright-Patterson Air Force Base, Ohio]. Volume 3, Appendix A, Draft standard operating procedures and elements: Sampling and Analysis Plan (SAP): Phase 1, Task 4, Field Investigation, Draft

    Energy Technology Data Exchange (ETDEWEB)

    1991-10-01

    This report presents information concerning field procedures employed during the monitoring, well construction, well purging, sampling, and well logging at the Wright-Patterson Air Force Base. Activities were conducted in an effort to evaluate ground water contamination.

  15. Tunability of RF-Responses by Plasmonic Dielectric Amplification Using Branched e- -Polarizable C60-Adducts on Magnetic (Postprint)

    Science.gov (United States)

    2016-07-18

    energy can lead to the formation of polarizations at the surface region. Polarizability of this particular type of NPs, as a function of the size...Soumekh, M. Synthetic Aperture Radar Signal Processing with MATLAB Algorithms ; John Wiley & Sons: New York, 1999. (16) Kong, J. A. Electromagnetic Wave...FeOx NP core, was effectively released at the light-off stage to induce the intramolecular polarization of C60-DPAF adducts. Resulting charged

  16. [Environmental investigation of ground water contamination at Wright- Patterson Air Force Base, Ohio]. Volume 4, Health and Safety Plan (HSP); Phase 1, Task 4 Field Investigation report: Draft

    Energy Technology Data Exchange (ETDEWEB)

    1991-10-01

    This Health and Safety Plan (HSP) was developed for the Environmental Investigation of Ground-water Contamination Investigation at Wright-Patterson Air Force Base near Dayton, Ohio, based on the projected scope of work for the Phase 1, Task 4 Field Investigation. The HSP describes hazards that may be encountered during the investigation, assesses the hazards, and indicates what type of personal protective equipment is to be used for each task performed. The HSP also addresses the medical monitoring program, decontamination procedures, air monitoring, training, site control, accident prevention, and emergency response.

  17. Evaluating Force Fields for the Computational Prediction of Ionized Arginine and Lysine Side-Chains Partitioning into Lipid Bilayers and Octanol.

    Science.gov (United States)

    Sun, Delin; Forsman, Jan; Woodward, Clifford E

    2015-04-14

    Abundant peptides and proteins containing arginine (Arg) and lysine (Lys) amino acids can apparently permeate cell membranes with ease. However, the mechanisms by which these peptides and proteins succeed in traversing the free energy barrier imposed by cell membranes remain largely unestablished. Precise thermodynamic studies (both theoretical and experimental) on the interactions of Arg and Lys residues with model lipid bilayers can provide valuable clues to the efficacy of these cationic peptides and proteins. We have carried out molecular dynamics simulations to calculate the interactions of ionized Arg and Lys side-chains with the zwitterionic 1,2-dipalmitoyl-sn-glycero-3-phosphocholine (DPPC) lipid bilayer for 10 widely used lipid/protein force fields: CHARMM36/CHARMM36, SLIPID/AMBER99SB-ILDN, OPLS-AA/OPLS-AA, Berger/OPLS-AA, Berger/GROMOS87, Berger/GROMOS53A6, GROMOS53A6/GROMOS53A6, nonpolarizable MARTINI, polarizable MARTINI, and BMW MARTINI. We performed umbrella sampling simulations to obtain the potential of mean force for Arg and Lys side-chains partitioning from water to the bilayer interior. We found significant differences between the force fields, both for the interactions between side-chains and bilayer surface, as well as the free energy cost for placing the side-chain at the center of the bilayer. These simulation results were compared with the Wimley-White interfacial scale. We also calculated the free energy cost for transferring ionized Arg and Lys side-chains from water to both dry and wet octanol. Our simulations reveal rapid diffusion of water molecules into octanol whereby the equilibrium mole fraction of water in the wet octanol phase was ∼25%. Surprisingly, our free energy calculations found that the high water content in wet octanol lowered the water-to-octanol partitioning free energies for cationic residues by only 0.6 to 0.7 kcal/mol.

  18. Repulsive Casimir and Casimir–Polder forces

    International Nuclear Information System (INIS)

    Milton, Kimball A; Abalo, E K; Parashar, Prachi; Pourtolami, Nima; Brevik, Iver; Ellingsen, Simen Å

    2012-01-01

    Casimir and Casimir–Polder repulsions have been known for more than 50 years. The general ‘Lifshitz’ configuration of parallel semi-infinite dielectric slabs permits repulsion if they are separated by a dielectric fluid that has a value of permittivity that is intermediate between those of the dielectric slabs. This was indirectly confirmed in the 1970s, and more directly by Capasso’s group recently. It has also been known for many years that electrically and magnetically polarizable bodies can experience a repulsive quantum vacuum force. More amenable to practical application are situations where repulsion could be achieved between ordinary conducting and dielectric bodies in vacuum. The status of the field of Casimir repulsion with emphasis on some recent developments will be surveyed. Here, stress will be placed on analytic developments, especially on Casimir–Polder (CP) interactions between anisotropically polarizable atoms, and CP interactions between anisotropic atoms and bodies that also exhibit anisotropy, either because of anisotropic constituents, or because of geometry. Repulsion occurs for wedge-shaped and cylindrical conductors, provided the geometry is sufficiently asymmetric, that is, either the wedge is sufficiently sharp or the atom is sufficiently far from the cylinder. This article is part of a special issue of Journal of Physics A: Mathematical and Theoretical in honour of Stuart Dowker’s 75th birthday devoted to ‘Applications of zeta functions and other spectral functions in mathematics and physics’. (review)

  19. Electric dipole strength and dipole polarizability in 48Ca within a fully self-consistent second random–phase approximation

    Directory of Open Access Journals (Sweden)

    D. Gambacurta

    2018-02-01

    Full Text Available The second random–phase–approximation model corrected by a subtraction procedure designed to cure double counting, instabilities, and ultraviolet divergences, is employed for the first time to analyze the dipole strength and polarizability in 48Ca. All the terms of the residual interaction are included, leading to a fully self-consistent scheme. Results are illustrated with two Skyrme parametrizations, SGII and SLy4. Those obtained with the SGII interaction are particularly satisfactory. In this case, the low-lying strength below the neutron threshold is well reproduced and the giant dipole resonance is described in a very satisfactory way especially in its spreading and fragmentation. Spreading and fragmentation are produced in a natural way within such a theoretical model by the coupling of 1 particle-1 hole and 2 particle-2 hole configurations. Owing to this feature, we may provide for the electric polarizability as a function of the excitation energy a curve with a similar slope around the centroid energy of the giant resonance compared to the corresponding experimental results. This represents a considerable improvement with respect to previous theoretical predictions obtained with the random–phase approximation or with several ab-initio models. In such cases, the spreading width of the excitation cannot be reproduced and the polarizability as a function of the excitation energy displays a stiff increase around the predicted centroid energy of the giant resonance.

  20. Dipole polarizability of alkali-metal (Na, K, Rb)-alkaline-earth-metal (Ca, Sr) polar molecules: Prospects for alignment

    Science.gov (United States)

    Gopakumar, Geetha; Abe, Minori; Hada, Masahiko; Kajita, Masatoshi

    2014-06-01

    Electronic open-shell ground-state properties of selected alkali-metal-alkaline-earth-metal polar molecules are investigated. We determine potential energy curves of the 2Σ+ ground state at the coupled-cluster singles and doubles with partial triples (CCSD(T)) level of electron correlation. Calculated spectroscopic constants for the isotopes (23Na, 39K, 85Rb)-(40Ca, 88Sr) are compared with available theoretical and experimental results. The variation of the permanent dipole moment (PDM), average dipole polarizability, and polarizability anisotropy with internuclear distance is determined using finite-field perturbation theory at the CCSD(T) level. Owing to moderate PDM (KCa: 1.67 D, RbCa: 1.75 D, KSr: 1.27 D, RbSr: 1.41 D) and large polarizability anisotropy (KCa: 566 a.u., RbCa: 604 a.u., KSr: 574 a.u., RbSr: 615 a.u.), KCa, RbCa, KSr, and RbSr are potential candidates for alignment and orientation in combined intense laser and external static electric fields.

  1. Electric dipole strength and dipole polarizability in 48Ca within a fully self-consistent second random-phase approximation

    Science.gov (United States)

    Gambacurta, D.; Grasso, M.; Vasseur, O.

    2018-02-01

    The second random-phase-approximation model corrected by a subtraction procedure designed to cure double counting, instabilities, and ultraviolet divergences, is employed for the first time to analyze the dipole strength and polarizability in 48Ca. All the terms of the residual interaction are included, leading to a fully self-consistent scheme. Results are illustrated with two Skyrme parametrizations, SGII and SLy4. Those obtained with the SGII interaction are particularly satisfactory. In this case, the low-lying strength below the neutron threshold is well reproduced and the giant dipole resonance is described in a very satisfactory way especially in its spreading and fragmentation. Spreading and fragmentation are produced in a natural way within such a theoretical model by the coupling of 1 particle-1 hole and 2 particle-2 hole configurations. Owing to this feature, we may provide for the electric polarizability as a function of the excitation energy a curve with a similar slope around the centroid energy of the giant resonance compared to the corresponding experimental results. This represents a considerable improvement with respect to previous theoretical predictions obtained with the random-phase approximation or with several ab-initio models. In such cases, the spreading width of the excitation cannot be reproduced and the polarizability as a function of the excitation energy displays a stiff increase around the predicted centroid energy of the giant resonance.

  2. Dispersion forces and small-angle neutron scattering from liquid noble metals

    International Nuclear Information System (INIS)

    March, N.H.

    1988-01-01

    Maggs and Ashcroft [Phys. Rev. letts., 59,113 (1987)] have re-opened the question of the analogy between the cohesion of a molecular crystal, in which dispersion forces play a major role, and that in a metal crystal with polarizable ion cores. It is pointed out that small-angle neutron scattering from liquid noble metals could be used to test their predictions. (author)

  3. Does the Presense of Water Fluoridation Alter the Use of Dental Preventive Services on United States Air Force Bases?

    National Research Council Canada - National Science Library

    Bober-Moken, Irene

    1999-01-01

    ... application of fluorides, oral hygiene counseling, diet planning and dental prophylaxis. Are these procedures employed at different rates relative to the presence or absence of fluoride in the community water supply...

  4. Quantum mechanics/molecular mechanics modeling of photoelectron spectra: the carbon 1s core-electron binding energies of ethanol-water solutions.

    Science.gov (United States)

    Löytynoja, T; Niskanen, J; Jänkälä, K; Vahtras, O; Rinkevicius, Z; Ågren, H

    2014-11-20

    Using ethanol-water solutions as illustration, we demonstrate the capability of the hybrid quantum mechanics/molecular mechanics (QM/MM) paradigm to simulate core photoelectron spectroscopy: the binding energies and the chemical shifts. An integrated approach with QM/MM binding energy calculations coupled to preceding molecular dynamics sampling is adopted to generate binding energies averaged over the solute-solvent configurations available at a particular temperature and pressure and thus allowing for a statistical assessment with confidence levels for the final binding energies. The results are analyzed in terms of the contributions in the molecular mechanics model-electrostatic, polarization, and van der Waals-with atom or bond granulation of the corresponding MM charge and polarizability force-fields. The role of extramolecular charge transfer screening of the core-hole and explicit hydrogen bonding is studied by extending the QM core to cover the first solvation shell. The results are compared to those obtained from pure electrostatic and polarizable continuum models. Particularly, the dependence of the carbon 1s binding energies with respect to the ethanol concentration is studied. Our results indicate that QM/MM can be used as an all-encompassing model to study photoelectron binding energies and chemical shifts in solvent environments.

  5. Forced-circulation solar water heater using a solar battery; Taiyo denchi wo mochiita kyosei junkanshiki taiyonetsu onsuiki

    Energy Technology Data Exchange (ETDEWEB)

    Asai, S.; Mizuno, T. [Yazaki Resources Co. Ltd., Shizuoka (Japan)

    1996-10-27

    For the purpose of satisfying demands for qualitative improvement on tapwater temperature and pressure, an indirect-type solar water heater using solar cells, in which a closed type hot water storage tank connected directly to the water supply is integrated with a solar collector, was examined for its characteristics and performance. The heat collecting medium is a water solution of polypropylene glycol, which circulates through the solar collector pump, cistern, solar collector, and heat exchanger (hot water storage tank). The results of the test are summarized below. When comparison is made between the two solar collector pump control methods, the solar cells direct connection method and the differential thermo method utilizing temperature difference between the solar collector and the hot water storage tank, they are alike in collecting heat on clear days, but on cloudy days the latter collects 5% more than the former. In winter, when the heat exchanger heat transfer area is 0.4m{sup 2} large, a further increase in the area improves but a little the heat collecting efficiency. An increase in the medium flow rate and temperature, or in the Reynolds number, enhances the heat collecting efficiency. 13 figs., 6 tabs.

  6. Extending water vapor trend observations over Boulder into the tropopause region: Trend uncertainties and resulting radiative forcing

    Science.gov (United States)

    Kunz, A.; Müller, R.; Homonnai, V.; Jánosi, I. M.; Hurst, D.; Rap, A.; Forster, P. M.; Rohrer, F.; Spelten, N.; Riese, M.

    2013-10-01

    Thirty years of balloon-borne measurements over Boulder (40°N,105°W) are used to investigate the water vapor trend in the tropopause region. This analysis extends previously published trends, usually focusing on altitudes greater than 16 km, to lower altitudes. Two new concepts are applied: (1) Trends are presented in a thermal tropopause (TP) relative coordinate system from -2 km below to 10 km above the TP, and (2) sonde profiles are selected according to TP height. Tropical (TPz>14km), extratropical (TPzconcepts reduces the dynamically induced water vapor variability at the TP and principally favors refined water vapor trend studies in the upper troposphere and lower stratosphere. Nonetheless, this study shows how uncertain trends are at altitudes -2 to +4 km around the TP. This uncertainty in turn has an influence on the uncertainty and interpretation of water vapor radiative effects at the TP, which are locally estimated for the 30 year period to be of uncertain sign. The much discussed decrease in water vapor at the beginning of 2001 is not detectable between -2 and 2 km around the TP. On lower stratospheric isentropes, the water vapor change at the beginning of 2001 is more intense for extratropical than for tropical air mass types. This suggests a possible link with changing dynamics above the jet stream such as changes in the shallow branch of the Brewer-Dobson circulation.

  7. The memory effect of a pentacene field-effect transistor with a polarizable gate dielectric

    Science.gov (United States)

    Unni, K. N. N.; de Bettignies, Remi; Dabos-Seignon, Sylvie; Nunzi, Jean-Michel

    2004-06-01

    The nonvolatile transistor memory element is an interesting topic in organic electronics. In this case a memory cell consists of only one device where the stored information is written as a gate insulator polarization by a gate voltage pulse and read by the channel conductance control with channel voltage pulse without destruction of the stored information. Therefore such transistor could be the base of non-volatile non-destructively readable computer memory of extremely high density. Also devices with polarizable gate dielectrics can function more effectively in certain circuits. The effective threshold voltage Vt can be brought very close to zero, for applications where the available gate voltage is limited. Resonant and adaptive circuits can be tuned insitu by polarizing the gates. Poly(vinylidene fluoride), PVDF and its copolymer with trifluoroethylene P(VDF-TrFE) are among the best known and most widely used ferroelectric polymers. In this manuscript, we report new results of an organic FET, fabricated with pentacene as the active material and P(VDF-TrFE) as the gate insulator. Application of a writing voltage of -50 V for short duration results in significant change in the threshold voltage and remarkable increase in the drain current. The memory effect is retained over a period of 20 hours.

  8. 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.

  9. Two studies of colloidal interactions: electric polarizability and protein crystallization. Final report

    Energy Technology Data Exchange (ETDEWEB)

    Fraden, Seth; Hu, Yue

    2001-08-06

    (I)Electric polarizability. During this grant period, the focus was on five topics concerning electric field effects on colloids. The first topic focuses on electric interactions between charged colloids in the absence of external fields, and the remaining four deal with colloids in the presence of external fields. The topics are (1) calculation of the effect of confinement on the pair-potential between like-charged colloids, (2) experimental determination of the interparticle potential under the conditions of dielectric polarization, (3) measurement of the evolution of structure of ER fluids, (4) synthesis of novel colloids designed for ER studies, and (5) computer modeling of polarization of surface charge. (II) Protein crystallization. Studies of the phase behavior of mixtures of proteins and polymers were initiated. The motivation was to test recent theories that suggested that optimal conditions for protein crystallization could be obtained using such mixtures. Combined light scattering measurements of the virial coefficients and determination of the phase diagram of protein/polymer mixtures revealed that the theoretical picture needs to be substantially modified.

  10. Effect of dipole polarizability on positron binding by strongly polar molecules

    International Nuclear Information System (INIS)

    Gribakin, G F; Swann, A R

    2015-01-01

    A model for positron binding to polar molecules is considered by combining the dipole potential outside the molecule with a strongly repulsive core of a given radius. Using existing experimental data on binding energies leads to unphysically small core radii for all of the molecules studied. This suggests that electron–positron correlations neglected in the simple model play a large role in determining the binding energy. We account for these by including the polarization potential via perturbation theory and non-perturbatively. The perturbative model makes reliable predictions of binding energies for a range of polar organic molecules and hydrogen cyanide. The model also agrees with the linear dependence of the binding energies on the polarizability inferred from the experimental data (Danielson et al 2009 J. Phys. B: At. Mol. Opt. Phys. 42 235203). The effective core radii, however, remain unphysically small for most molecules. Treating molecular polarization non-perturbatively leads to physically meaningful core radii for all of the molecules studied and enables even more accurate predictions of binding energies to be made for nearly all of the molecules considered. (paper)

  11. 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.

  12. Electronic polarizability of light crude oil from optical and dielectric studies

    Science.gov (United States)

    George, A. K.; Singh, R. N.

    2017-07-01

    In the present paper we report the temperature dependence of density, refractive indices and dielectric constant of three samples of crude oils. The API gravity number estimated from the temperature dependent density studies revealed that the three samples fall in the category of light oil. The measured data of refractive index and the density are used to evaluate the polarizability of these fluids. Molar refractive index and the molar volume are evaluated through Lorentz-Lorenz equation. The function of the refractive index, FRI , divided by the mass density ρ, is a constant approximately equal to one-third and is invariant with temperature for all the samples. The measured values of the dielectric constant decrease linearly with increasing temperature for all the samples. The dielectric constant estimated from the refractive index measurements using Lorentz-Lorentz equation agrees well with the measured values. The results are promising since all the three measured properties complement each other and offer a simple and reliable method for estimating crude oil properties, in the absence of sufficient data.

  13. Electrophoresis of a polarizable charged colloid with hydrophobic surface: A numerical study

    Science.gov (United States)

    Bhattacharyya, Somnath; Majee, Partha Sarathi

    2017-04-01

    We consider the electrophoresis of a charged colloid for a generalized situation in which the particle is considered to be polarizable and the surface exhibits hydrophobicity. The dielectric polarization of the particle creates a nonlinear dependence of the electrophoretic velocity on the applied electric field, and the core hydrophobicity amplifies the fluid convection in the Debye layer. Thus, a linear analysis is no longer applicable for this situation. The present analysis is based on the numerical solution of the nonlinear electrokinetic equations based on the Navier-Stokes-Nernst-Planck-Poisson equations coupled with the Laplace equation for the electric field within the dielectric particle. The hydrophobicity of the particle may influence its electric polarization by enhancing the convective transport of ions. The nonlinear effects, such as double-layer polarization and relaxation, are also influenced by the hydrophobicity of the particle surface. The present results compare well for a lower range of the applied electric field and surface charge density with the existing results for a perfectly dielectric particle with a hydrophobic surface based on the first-order perturbation analysis due to Khair and Squires [Phys. Fluids 21, 042001 (2009), 10.1063/1.3116664]. Dielectric polarization creates a reduction in particle electrophoretic velocity, and its impact is strong for a moderate range of Debye length. A quantitative measure of the nonlinear effects is demonstrated by comparing the electrophoretic velocity with an existing linear model.

  14. Simulations of A-RNA duplexes. The effect of sequence, solute force field, water model, and salt concentration

    Czech Academy of Sciences Publication Activity Database

    Beššeová, Ivana; Banáš, Pavel; Kührová, P.; Košinová, P.; Otyepka, Michal; Šponer, Jiří

    Roč. 116, č. 33 ( 2012 ), s. 9899-9916 ISSN 1520-6106 R&D Projects: GA ČR(CZ) GBP305/12/G034; GA ČR(CZ) GAP208/12/1878; GA ČR(CZ) GD203/09/H046; GA ČR(CZ) GA203/09/1476 Grant - others:GA AV ČR(CZ) GPP301/11/P558 Program:GP Institutional research plan: CEZ:AV0Z50040702 Keywords : A-RNA * molecular dynamics * force field Subject RIV: BO - Biophysics Impact factor: 3.607, year: 2012

  15. Is Centrifugation Necessary for Processing Lipoaspirate Harvested via Water-Jet Force Assisted Technique before Grafting? Evidence of Lipoaspirate Concentration With Enhanced Fat Graft Survival.

    Science.gov (United States)

    Yin, Shilu; Luan, Jie; Fu, Su; Zhuang, Qiang

    2016-10-01

    Although water-jet force-assisted liposuction technique (WAL) was demonstrated to have favorable effects on fat grafting, controversy continues concerning the application of centrifugation for lipoaspirate harvested via WAL. As a controversial technique, plastic surgeons often get perplexed to the necessity of using centrifugation during fat grafting procedure. In the present study, we adopted the recommended centrifugal intensity (1200g, 3 minutes) to process lipoaspirate and focused on the influence of centrifugation on the fate of lipoaspirate harvested with WAL technique. Lipoaspirate was obtained from 10 healthy Chinese female patients who underwent cosmetic liposuction. The harvested lipoaspirate was either not centrifuged (group A) or centrifuged at 1200g for 3 minutes (group B). Lipoaspirate from each group was compared in the in vitro and in vivo experiments. The influence of centrifugation on lipoaspirate viability and lipoaspirate survival after grafting were evaluated. The viability of the lipoaspirates was similar between equally volumetric uncentrifugal and centrifugal lipoaspirate. However, centrifugation at 1200g for 3 minutes concentrated stromal vascular fraction cells and adipose-derived stem cells in lipoaspirate; greater angiogenesis and weight retention rates were observed in centrifugal lipoaspirate after grafting than those uncentrifugal lipoaspirate. Centrifugation at 1200g for 3 minutes enhanced the survival of lipoaspirate harvested via WAL technique after grafting. Centrifugation at 1200g for 3 minutes was recommended to process lipoaspirate harvested with water-jet force assistance before grafting.

  16. A GCM study of the response of the atmospheric water cycle of West Africa and the Atlantic to Saharan dust radiative forcing

    Directory of Open Access Journals (Sweden)

    K. M. Lau

    2009-10-01

    Full Text Available The responses of the atmospheric water cycle and climate of West Africa and the Atlantic to radiative forcing of Saharan dust are studied using the NASA finite volume general circulation model (fvGCM, coupled to a mixed layer ocean. We find evidence of an "elevated heat pump" (EHP mechanism that underlines the responses of the atmospheric water cycle to dust forcing as follow. During the boreal summer, as a result of large-scale atmospheric feedback triggered by absorbing dust aerosols, rainfall and cloudiness are enhanced over the West Africa/Eastern Atlantic ITCZ, and suppressed over the West Atlantic and Caribbean region. Shortwave radiation absorption by dust warms the atmosphere and cools the surface, while longwave has the opposite response. The elevated dust layer warms the air over West Africa and the eastern Atlantic. As the warm air rises, it spawns a large-scale onshore flow carrying the moist air from the eastern Atlantic and the Gulf of Guinea. The onshore flow in turn enhances the deep convection over West Africa land, and the eastern Atlantic. The condensation heating associated with the ensuing deep convection drives and maintains an anomalous large-scale east-west overturning circulation with rising motion over West Africa/eastern Atlantic, and sinking motion over the Caribbean region. The response also includes a strengthening of the West African monsoon, manifested in a northward shift of the West Africa precipitation over land, increased low-level westerly flow over West Africa at the southern edge of the dust layer, and a near surface westerly jet underneath the dust layer over the Sahara. The dust radiative forcing also leads to significant changes in surface energy fluxes, resulting in cooling of the West African land and the eastern Atlantic, and warming in the West Atlantic and Caribbean. The EHP effect is most effective for moderate to highly absorbing dusts, and becomes minimized for reflecting dust with single

  17. A GCM Study of Responses of the Atmospheric Water Cycle of West Africa and the Atlantic to Saharan Dust Radiative Forcing

    Science.gov (United States)

    Lau, K. M.; Kim, K. M.; Sud, Y. C.; Walker, G. K.

    2009-01-01

    The responses of the atmospheric water cycle and climate of West Africa and the Atlantic to radiative forcing of Saharan dust are studied using the NASA finite volume general circulation model (fvGCM), coupled to a mixed layer ocean. We find evidence of an "elevated heat pump" (EHP) mechanism that underlines the responses of the atmospheric water cycle to dust forcing as follow. During the boreal summerr, as a result of large-scale atmospheric feedback triggered by absorbing dust aerosols, rainfall and cloudiness are ehanIed over the West Africa/Eastern Atlantic ITCZ, and suppressed over the West Atlantic and Caribbean region. Shortwave radiation absorption by dust warms the atmosphere and cools the surface, while longwave has the opposite response. The elevated dust layer warms the air over West Africa and the eastern Atlantic. As the warm air rises, it spawns a large-scale onshore flow carrying the moist air from the eastern Atlantic and the Gulf of Guinea. The onshore flow in turn enhances the deep convection over West Africa land, and the eastern Atlantic. The condensation heating associated with the ensuing deep convection drives and maintains an anomalous large-scale east-west overturning circulation with rising motion over West Africa/eastern Atlantic, and sinking motion over the Caribbean region. The response also includes a strengthening of the West African monsoon, manifested in a northward shift of the West Africa precipitation over land, increased low-level westerlies flow over West Africa at the southern edge of the dust layer, and a near surface westerly jet underneath the dust layer overr the Sahara. The dust radiative forcing also leads to significant changes in surface energy fluxes, resulting in cooling of the West African land and the eastern Atlantic, and warming in the West Atlantic and Caribbean. The EHP effect is most effective for moderate to highly absorbing dusts, and becomes minimized for reflecting dust with single scattering albedo at0

  18. Developing the laminar MHD forced convection flow of water/FMWNT carbon nanotubes in a microchannel imposed the uniform heat flux

    Energy Technology Data Exchange (ETDEWEB)

    Karimipour, Arash; Taghipour, Abdolmajid [Department of Mechanical Engineering, Najafabad Branch, Islamic Azad University, Najafabad (Iran, Islamic Republic of); Malvandi, Amir, E-mail: amirmalvandi@aut.ac.ir [Department of Mechanical Engineering, Neyshabur Branch, Islamic Azad University, Neyshabur (Iran, Islamic Republic of)

    2016-12-01

    This paper aims to investigate magnetic field and slip effects on developing laminar forced convection of nanofluids in the microchannels. A novel mixture of water and FMWNT carbon nanotubes is used as the working fluid. To do this, fluid flow and heat transfer through a microchannel is simulated by a computer code in FORTRAN language. The mixture of FMWNT carbon nanotubes suspended in water is considered as the nanofluid. Slip velocity is supposed as the hydrodynamic boundary condition while the microchannel's lower wall is insulated and the top wall is under the effect of a constant heat flux. Moreover, the flow field is subjected to a magnetic field with a constant strength. The results are presented as the velocity, temperature and Nusselt number profiles. It is observed that nanofluid composed of water and carbon nanotubes (FMWNT) can work well to increase the heat transfer rate along the microchannel walls. Furthermore, it is indicated that imposing the magnetic field is very effective at the thermally developing region. In contrast, the magnetic field effect at fully developed region is insignificant, especially at low values of Reynolds number. - Highlights: • Simulation of water/FMWNT carbon nanotubes flow in a microchannel. • The effects of magnetic field strength on nanofluid's slip velocity. • The effects of Ha, Re, ϕ and slip coefficient on averaged Nusselt number. • Magnetic field effect at developing flow region is significant.

  19. Water-induced morphology changes in an ultrathin silver film studied by ultraviolet-visible, surface-enhanced Raman scattering spectroscopy and atomic force microscopy

    International Nuclear Information System (INIS)

    Li Xiaoling; Xu Weiqing; Jia Huiying; Wang Xu; Zhao Bing; Li Bofu; Ozaki, Yukihiro

    2005-01-01

    Water-induced changes in the morphology and optical properties of an ultrathin Ag film (3 nm thickness) have been studied by use of ultraviolet-visible (UV-Vis) spectroscopy, atomic force microscopy (AFM) and surface-enhanced Raman scattering (SERS) spectroscopy. A confocal micrograph shows that infinite regular Ag rings with almost uniform size (4 μm) emerge on the film surface after the ultrathin Ag film was immersed into water. The AFM measurement further confirms that the Ag rings consist of some metal holes with pillared edges. The UV-Vis spectrum shows that an absorption band at 486 nm of the Ag film after the immersion in water (I-Ag film) blue shifts by 66 nm with a significant decrease in absorbance, which is attributed to the macroscopic loss of some Ag atoms and the change in the morphology of the Ag film. The polarized UV-Vis spectra show that a band at 421 nm due to the normal component of the plasmon oscillation blue shifts after immersing the ultrathin Ag film into water. This band is found to be strongly angle-dependent for p-polarized light, indicating that the optical properties of the ultrathin Ag film are changed. The I-Ag film is SERS-active, and the SERS enhancement depends on different active sites on the film surface. Furthermore, it seems that the orientation of an adsorbate is related to the morphology of the I-Ag film

  20. Water

    Science.gov (United States)

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

  1. Analysis of the force exercised in pipes by accumulation of water in the head stock of turbine bypass

    International Nuclear Information System (INIS)

    Cecenas F, M.; Ovando C, R.; Campos G, R. M.

    2011-11-01

    The head stock and valves of turbine bypass allow canalize the main vapor coming from the reactor toward the condenser, without carrying out work in the turbo-generator. In this work is assumed that is accumulates condensed in the head stock during a time period in which the bypass system does not operate. For operation maneuvers, the opening of the bypass is demanded, for what the accumulated water is suddenly dragged by the vapor to high pressure coming from the reactor toward the condenser, which operates to inferior pressures to the atmospheric. The generated flow produces a mechanical effort in the lines and its supports. By means of the RELAP5 code the bypass system is modeled, the discharge transitory to the condenser is simulated and the speeds of the mixture water/vapor are calculated. Processing the exit of RELAP5 the mechanical effort that is subjected the pipe is calculated, and the study is complemented with a sensibility analysis to the quantity of stored water in the volume of the bypass head stock. (Author)

  2. Sensitivity of Terrestrial Water and Energy Budgets to CO2-Physiological Forcing: An Investigation Using an Offline Land Model

    Science.gov (United States)

    Gopalakrishnan, Ranjith; Bala, Govindsamy; Jayaraman, Mathangi; Cao, Long; Nemani, Ramakrishna; Ravindranath, N. H.

    2011-01-01

    Increasing concentrations of atmospheric carbon dioxide (CO2) influence climate by suppressing canopy transpiration in addition to its well-known greenhouse gas effect. The decrease in plant transpiration is due to changes in plant physiology (reduced opening of plant stomata). Here, we quantify such changes in water flux for various levels of CO2 concentrations using the National Center for Atmospheric Research s (NCAR) Community Land Model. We find that photosynthesis saturates after 800 ppmv (parts per million, by volume) in this model. However, unlike photosynthesis, canopy transpiration continues to decline at about 5.1% per 100 ppmv increase in CO2 levels. We also find that the associated reduction in latent heat flux is primarily compensated by increased sensible heat flux. The continued decline in canopy transpiration and subsequent increase in sensible heat flux at elevated CO2 levels implies that incremental warming associated with the physiological effect of CO2 will not abate at higher CO2 concentrations, indicating important consequences for the global water and carbon cycles from anthropogenic CO2 emissions. Keywords: CO2-physiological effect, CO2-fertilization, canopy transpiration, water cycle, runoff, climate change 1.

  3. Blackbody radiation shift, multipole polarizabilities, oscillator strengths, lifetimes, hyperfine constants, and excitation energies in Hg+

    International Nuclear Information System (INIS)

    Simmons, M.; Safronova, M. S.; Safronova, U. I.

    2011-01-01

    Excitation energies of the [Xe]4f 14 5d 10 ns, [Xe]4f 14 5d 10 np j , [Xe]4f 14 5d 10 nd j , [Xe]4f 14 5d 10 n ' f j , and [Xe]4f 14 5d 10 n ' g j states in Hg + are evaluated (n≤10, n ' ≤9, and [Xe]=1s 2 2s 2 2p 6 3s 2 3p 6 3d 10 4s 2 4p 6 4d 10 5s 2 5p 6 ). First-, second-, third-, and all-order Coulomb energies and first- and second-order Coulomb-Breit energies are calculated. Reduced matrix elements, oscillator strengths, and transition rates are determined for electric-dipole transitions, including the ns (n=6-11), np (n=6-10), nd (n=6-10), nf (n=5-9), and ng (n=5-9) states. Lifetime values are determined for all above-mentioned states. The ground state E1, E2, and E3 polarizabilities are evaluated. The hyperfine structure in 199 Hg + and 201 Hg + ions is investigated. The hyperfine A and B values are determined for the first low-lying levels up to n = 7. The quadratic Stark effect on hyperfine structure levels of 199 Hg + and 201 Hg + ground states is investigated. The calculated shift for the 199 Hg + (F = 1, M = 0) ↔ (F = 0, M = 0) transition is -0.0597(2) Hz/(kV/cm) 2 , in agreement with previous theoretical result -0.060(3) Hz/(kV/cm) 2 . These calculations provide a theoretical benchmark for comparison with experiment and theory and provide values of blackbody radiation shifts for microwave frequency standards with 199 Hg + and 201 Hg + ions.

  4. Electrochemical Solvent Reorganization Energies in the Framework of the Polarizable Continuum Model.

    Science.gov (United States)

    Ghosh, Soumya; Horvath, Samantha; Soudackov, Alexander V; Hammes-Schiffer, Sharon

    2014-05-13

    Electron transfer reactions at electrochemical interfaces play a critical role in a wide range of catalytic processes. A key parameter in the rate constant expressions for such processes is the reorganization energy, which reflects the energetic cost of the solute and solvent rearrangements upon electron transfer. In this paper, we present dielectric continuum methods for calculating the solvent reorganization energy for electrochemical processes. We develop a method for calculating the electrochemical solvent reorganization energies with molecular-shaped cavities within the framework of the polarizable continuum model (PCM). The electronic and inertial responses of the solvent are separated according to their respective time scales, and two limiting cases of the relation between the solute and solvent electrons are examined. The effects of the electrode are included with the integral equations formalism PCM (IEF-PCM), in which the molecule-solvent boundary is treated explicitly, but the effects of the electrode-solvent boundary are included through an external Green's function. This approach accounts for the effects of detailed molecular charge redistribution in a molecular-shaped cavity, as well as the electronic and inertial solvent responses and the effects of the electrode. The calculated total reorganization energies are in reasonable agreement with experimental measurements for a series of electrochemical systems. Inclusion of the effects of the electrode is found to be essential for obtaining even qualitatively accurate solvent reorganization energies. These approaches are applicable to a wide range of systems and can be extended to include other types of boundaries, such as a self-assembled monolayer or double layer separating the electrode and the molecule.

  5. Numerical tools to estimate the flux of a gas across the air–water interface and assess the heterogeneity of its forcing functions

    Directory of Open Access Journals (Sweden)

    V. M. N. C. S. Vieira

    2013-03-01

    Full Text Available A numerical tool was developed for the estimation of gas fluxes across the air–water interface. The primary objective is to use it to estimate CO2 fluxes. Nevertheless application to other gases is easily accomplished by changing the values of the parameters related to the physical properties of the gases. A user-friendly software was developed allowing to build upon a standard kernel a custom-made gas flux model with the preferred parameterizations. These include single or double layer models; several numerical schemes for the effects of wind in the air-side and water-side transfer velocities; the effects of atmospheric stability, surface roughness and turbulence from current drag with the bottom; and the effects on solubility of water temperature, salinity, air temperature and pressure. An analysis was also developed which decomposes the difference between the fluxes in a reference situation and in alternative situations into its several forcing functions. This analysis relies on the Taylor expansion of the gas flux model, requiring the numerical estimation of partial derivatives by a multivariate version of the collocation polynomial. Both the flux model and the difference decomposition analysis were tested with data taken from surveys done in the lagoon system of Ria Formosa, south Portugal, in which the CO2 fluxes were estimated using the infrared gas analyzer (IRGA and floating chamber method, whereas the CO2 concentrations were estimated using the IRGA and degasification chamber. Observations and estimations show a remarkable fit.

  6. Molecular dynamics study of combustion reactions in supercritical environment. Part 1: Carbon dioxide and water force field parameters refitting and critical isotherms of binary mixtures

    International Nuclear Information System (INIS)

    Masunov, Artem E.; Atlanov, Arseniy Alekseyevich; Vasu, Subith S.

    2016-01-01

    Oxy-fuel combustion process is expected to drastically increase the energy efficiency and enable easy carbon sequestration. In this technology the combustion products (carbon dioxide and water) are used to control the temperature and nitrogen is excluded from the combustion chamber, so that nitrogen oxide pollutants do not form. Therefore, in oxycombustion the carbon dioxide and water are present in large concentrations in their transcritical state, and may play an important role in kinetics. The computational chemistry methods may assist in understanding these effects, and Molecular Dynamics with ReaxFF force field seem to be a suitable tool for such a study. Here we investigate applicability of the ReaxFF to describe the critical phenomena in carbon dioxide and water and find that several nonbonding parameters need adjustment. We report the new parameter set, capable to reproduce the critical temperatures and pressures. Furthermore, the critical isotherms of CO 2 /H 2 O binary mixtures are computationally studied here for the first time and their critical parameters are reported.

  7. [Environmental investigation of ground water contamination at Wright-Patterson Air Force Base, Ohio]. Volume 3, Sampling and analysis plan (SAP): Phase 1, Task 4, Field Investigation: Draft

    Energy Technology Data Exchange (ETDEWEB)

    1991-10-01

    In April 1990, Wright-Patterson Air Force Base (WPAFB), initiated an investigation to evaluate a potential Comprehensive Environmental Response, Compensation, and Liability Act (CERCLA) removal action to prevent, to the extent practicable, the offsite migration of contaminated ground water from WPAFB. WPAFB retained the services of the Environmental Management Operations (EMO) and its principle subcontractor, International Technology Corporation (IT) to complete Phase 1 of the environmental investigation of ground-water contamination at WPAFB. Phase 1 of the investigation involves the short-term evaluation and potential design for a program to remove ground-water contamination that appears to be migrating across the western boundary of Area C, and across the northern boundary of Area B along Springfield Pike. Primarily, Task 4 of Phase 1 focuses on collection of information at the Area C and Springfield Pike boundaries of WPAFB. This Sampling and Analysis Plan (SAP) has been prepared to assist in completion of the Task 4 field investigation and is comprised of the Quality Assurance Project Plan (QAPP) and the Field Sampling Plan (FSP).

  8. Vertical ground reaction force responses to different head-out aquatic exercises performed in water and on dry land.

    Science.gov (United States)

    Alberton, Cristine Lima; Finatto, Paula; Pinto, Stephanie Santana; Antunes, Amanda Haberland; Cadore, Eduardo Lusa; Tartaruga, Marcus Peikriszwili; Kruel, Luiz Fernando Martins

    2015-01-01

    The purpose was to analyse the vertical ground reaction forces (Fz) of head-out aquatic exercises [stationary running (SR), frontal kick (FK), cross-country skiing (CCS), jumping jacks (JJ), adductor hop (ADH) and abductor hop (ABH)] at two cadences in both aquatic and dry land environments. Twelve young women completed two sessions in each environment, each consisting of three exercises performed at two cadences (first and second ventilatory thresholds - C1 and C2, respectively). Two-way and three-way repeated measures analysis of variance were used to the statistical analysis. The results showed that the peak Fz and impulse were significantly lower in the aquatic environment, resulting in values from 28.2% to 58.5% and 60.4% to 72.8% from those obtained on dry land, respectively. In the aquatic environment, the peak Fz was lower and the impulse was higher at the C1 than at the C2. Furthermore, it was observed that SR and FK (0.9-1.1 BW) elicited a significantly higher peak Fz values compared to the ADH and JJ exercises (0.5-0.8 BW). It can be concluded that the aquatic environment reduces the Fz during head-out aquatic exercises. It should be noted that its magnitude is also dependent on the intensity and the identity of the exercise performed.

  9. Water spray-induced grooming is negatively correlated with depressive behavior in the forced swimming test in rats.

    Science.gov (United States)

    Shiota, Noboru; Narikiyo, Kimiya; Masuda, Akira; Aou, Shuji

    2016-05-01

    Rodents show grooming, a typical self-care behavior, under stress and non-stress conditions. Previous studies revealed that grooming under stress conditions such as the open-field test (OFT) or the elevated plus-maze test (EPM) is associated with anxiety, but the roles of grooming under non-stress conditions are not well understood. Here, we examined spray-induced grooming as a model of grooming under a non-stress condition to investigate the relationship between this grooming and depression-like behavior in the forced swim test (FST) and tail suspension test, and we compared spray-induced grooming with OFT- and EPM-induced grooming. The main finding was that the duration of spray-induced grooming, but not that of OFT/EPM-induced grooming, was negatively correlated with the duration of immobility in the FST, an index of depression-like behavior. The results suggest that spray-induced grooming is functionally different from the grooming in the OFT and EPM and is related to reduction of depressive behavior.

  10. Atmospheric forcing of cool subsurface water events in Bahía Culebra, Gulf of Papagayo, Costa Rica

    Directory of Open Access Journals (Sweden)

    Eric J. Alfaro

    2012-04-01

    Full Text Available Bahía Culebra, at Gulf of Papagayo on the north Pacific coast of Costa Rica, is an area of seasonal upwelling where more intense cooling events may occur during some boreal winter weeks mainly. To study these extreme cool events, records of nine sea subsurface temperature stations from 1998 to 2010 were analyzed. Five events associated with extremely cool temperatures in this region were identified from these records and taken as study cases. Sea temperatures decreased about 8-9ºC during these events and occurred while cold fronts were present in the Caribbean, with strong trade wind conditions over Central America. These strong wind conditions may have favored the offshore displacement of the sea surface water. The axis of Bahía Culebra runs northeastsouthwest, a condition that favors and triggers cool water events, mainly because the displaced water is replaced by water from deeper levels.Bahía Culebra, localizada en el Golfo de Papagayo, al norte de la costa del Pacífico de Costa Rica, es un área de afloramiento estacional, en donde pueden ocurrir eventos de enfriamiento más intensos, principalmente durante algunas semanas del invierno boreal. Para estudiar estos eventos de enfriamiento extremo, se analizaron datos de nueve estaciones con registros de la temperatura subsuperficial del mar, desde 1998 hasta el 2010. A partir de estos registros, se identificaron cinco casos de estudio asociados a enfriamientos del mar en la región. Los descensos de la temperatura de estos eventos fueron de aproximadamente 8-9ºC y se asociaron al paso de empujes fríos en la región del Caribe y una fuerte magnitud del viento alisio sobre América Central. Este reforzamiento del flujo alisio favorece el desplazamiento del agua superficial hacia afuera de Bahía Culebra, cuyo eje principal se ubica en la dirección noreste-suroeste. Lo anterior favorece y provoca un enfriamiento de la temperatura del mar en la bahía, ya que el agua desplazada es

  11. Direct measurements of the frequency-dependent dielectrophoresis force.

    Science.gov (United States)

    Wei, Ming-Tzo; Junio, Joseph; Ou-Yang, H Daniel

    2009-01-02

    Dielectrophoresis (DEP), the phenomenon of directed motion of electrically polarizable particles in a nonuniform electric field, is promising for applications in biochemical separation and filtration. For colloidal particles in suspension, the relaxation of the ionic species in the shear layer gives rise to a frequency-dependent, bidirectional DEP force in the radio frequency range. However, quantification methods of the DEP force on individual particles with the pico-Newton resolution required for the development of theories and design of device applications are lacking. We report the use of optical tweezers as a force sensor and a lock-in phase-sensitive technique for analysis of the particle motion in an amplitude modulated DEP force. The coherent detection and sensing scheme yielded not only unprecedented sensitivity for DEP force measurements, but also provided a selectivity that clearly distinguishes the pure DEP force from all the other forces in the system, including electrophoresis, electro-osmosis, heat-induced convection, and Brownian forces, all of which can hamper accurate measurements through other existing methods. Using optical tweezers-based force transducers already developed in our laboratory, we have results that quantify the frequency-dependent DEP force and the crossover frequency of individual particles with this new experimental method.

  12. Experimental study on forced convective and subcooled flow boiling heat transfer coefficient of water-ethanol mixtures: an application in cooling of heat dissipative devices

    Science.gov (United States)

    Suhas, B. G.; Sathyabhama, A.

    2018-02-01

    The experimental study is carried out to determine forced convective and subcooled flow boiling heat transfer coefficient in conventional rectangular channels. The fluid is passed through rectangular channels of 0.01 m depth, 0.01 m width, and 0.15 m length. The parameters varied are heat flux, mass flux, inlet temperature and volume fraction of ethanol. Forced convective heat transfer coefficient increases with increase in heat flux and mass flux, but effect of mass flux is less significant. Subcooled flow boiling heat transfer increases with increase in heat flux and mass flux, but the effect of heat flux is dominant. During the subcooled flow boiling region, the effect of mass flux will not influence the heat transfer. The strong Marangoni effect will increase the heat transfer coeffient for mixture with 25% ethanol volume fraction. The results obtained for subcooled flow boiling heat transfer coefficient of water are compared with available literature correlations. It is found that Liu-Winterton equation predicts the experimental results better when compared with that of other literature correlations. An empirical correlation for subcooled flow boiling heat transfer coefficient as a function of mixture wall super heat, mass flux, volume fractions and inlet temperature is developed from the experimental results.

  13. 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.

  14. Natural Fe{sub 3}O{sub 4} nanoparticles embedded zinc–tellurite glasses: Polarizability and optical properties

    Energy Technology Data Exchange (ETDEWEB)

    Widanarto, W. [Physics Study Program, Jenderal Soedirman University, Jl. Dr. Soeparno 61, Purwokerto 53123 (Indonesia); Sahar, M.R., E-mail: rahimsahar@utm.my [Department of Physics, Faculty of Science, Universiti Teknologi Malaysia, Johor Bahru, Skudai 81310 (Malaysia); Ghoshal, S.K.; Arifin, R.; Rohani, M.S.; Hamzah, K. [Department of Physics, Faculty of Science, Universiti Teknologi Malaysia, Johor Bahru, Skudai 81310 (Malaysia); Jandra, M. [FTI, University Teknologi Malaysia, Johor Bahru, Skudai 81310 (Malaysia)

    2013-02-15

    Modifying the optical behavior of zinc–tellurite glass by embedding magnetic nanoparticles has implication in nanophotonics. A series of zinc–tellurite glasses containing natural Fe{sub 3}O{sub 4} nanoparticles with composition (80 − x)TeO{sub 2}·xFe{sub 3}O{sub 4}·20ZnO (0 ≤ x ≤ 2) in mol% are synthesized by melt quenching method and their optical properties are investigated using FTIR and UV–vis–NIR spectroscopies. Lorentz–Lorenz relations are exploited to determine the refractive index, molar refraction and electronic polarizability. The sharp absorption peaks of FTIR spectra show a shift from 667 cm{sup −1} to 671 cm{sup −1} in the presence of nanoparticles that increase the non-bridging oxygen, confirmed by the intensity change of the TeO{sub 3} peak at 752 cm{sup −1}. A new peak around 461 cm{sup −1} is also observed which is attributed to the band characteristic of covalent Fe–O linkages. A decrease in the Urbach energy as much as 0.122 eV and the optical energy band gap with the increase of Fe{sub 3}O{sub 4} concentration (0.5–1.0 mol%) is evidenced. Electronic polarizability of the glasses increases with increasing Fe{sub 3}O{sub 4} nanoparticles concentration up to 1 mol%. Interestingly, the polarizability tends to decrease with the further increase of Fe{sub 3}O{sub 4} concentration at 2 mol%. The role of magnetic nanoparticles in influencing the structural and optical behavior are examined and understood. - Highlights: ► Incorporation of natural Fe{sub 3}O{sub 4} nanoparticles into the zinc–tellurite glass. ► Influence of magnetic nanoparticles in modifying structure and optical properties. ► Enhancement of refraction index and change in electronic polarizability.

  15. Molecular dynamics of polarizable point dipole models for molten NaI. Comparison with first principles simulations

    Directory of Open Access Journals (Sweden)

    Trullàs J.

    2011-05-01

    Full Text Available Molecular dynamics simulations of molten NaI at 995 K have been carried out using polarizable ion models based on rigid ion pair potentials to which the anion induced dipole polarization is added. The polarization is added in such a way that point dipoles are induced on the anions by both local electric field and deformation short-range damping interactions that oppose the electrically induced dipole moments. The structure and self-diffusion results are compared with those obtained by Galamba and Costa Cabral using first principles Hellmann-Feynman molecular dynamics simulations and using classical molecular dynamics of a shell model which allows only the iodide polarization

  16. 27-day solar forcing of mesospheric temperature, water vapor and polar mesospheric clouds from the AIM SOFIE and CIPS satellite experiments

    Science.gov (United States)

    Thomas, Gary; Thurairajah, Brentha; von Savigny, Christian; Hervig, Mark; Snow, Martin

    2016-04-01

    Solar cycle variations of ultraviolet radiation have been implicated in the 11-year and 27-day variations of Polar Mesospheric Cloud (PMC) properties. Both of these variations have been attributed to variable solar ultraviolet heating and photolysis, but no definitive studies of the mechanisms are available. The solar forcing issue is critical toward answering the broader question of whether PMC's have undergone long-term changes, and if so, what is the nature of the responsible long-term climate forcings? One of the principal goals of the Aeronomy of Ice in the Mesosphere satellite mission was to answer the question: "How does changing solar irradiance affect PMCs and the environment in which they form?" We describe an eight-year data set from the AIM Solar Occultation for Ice Experiment (SOFIE) and the AIM Cloud Imaging and Particle Size (CIPS) experiment. Together, these instruments provide high-precision measurements of high-latitude summertime temperature (T), water vapor (H2O), and PMC ice properties for the period 2007-present. The complete temporal coverage of the summertime polar cap region for both the primary atmospheric forcings of PMC (T and H2O), together with a continually updated time series of Lyman-alpha solar irradiance, allows an in-depth study of the causes and effects of 27-day PMC variability. The small responses of these variables, relative to larger day-to-day changes from gravity waves, tides, inter-hemispheric coupling, etc. require a careful statistical analysis to isolate the solar influence. We present results for the 27-day responses of T, H2O and PMC for a total of 15 PMC seasons, (30 days before summer solstice to 60 days afterward, for both hemispheres). We find that the amplitudes and phase relationships are not consistent with the expected mechanisms of solar UV heating and photolysis - instead we postulate a primarily dynamical response, in which a periodic vertical wind heats/cools the upper mesosphere, and modulates PMC

  17. Upper Limb Evaluation in Duchenne Muscular Dystrophy: Fat-Water Quantification by MRI, Muscle Force and Function Define Endpoints for Clinical Trials.

    Directory of Open Access Journals (Sweden)

    Valeria Ricotti

    Full Text Available A number of promising experimental therapies for Duchenne muscular dystrophy (DMD are emerging. Clinical trials currently rely on invasive biopsies or motivation-dependent functional tests to assess outcome. Quantitative muscle magnetic resonance imaging (MRI could offer a valuable alternative and permit inclusion of non-ambulant DMD subjects. The aims of our study were to explore the responsiveness of upper-limb MRI muscle-fat measurement as a non-invasive objective endpoint for clinical trials in non-ambulant DMD, and to investigate the relationship of these MRI measures to those of muscle force and function.15 non-ambulant DMD boys (mean age 13.3 y and 10 age-gender matched healthy controls (mean age 14.6 y were recruited. 3-Tesla MRI fat-water quantification was used to measure forearm muscle fat transformation in non-ambulant DMD boys compared with healthy controls. DMD boys were assessed at 4 time-points over 12 months, using 3-point Dixon MRI to measure muscle fat-fraction (f.f.. Images from ten forearm muscles were segmented and mean f.f. and cross-sectional area recorded. DMD subjects also underwent comprehensive upper limb function and force evaluation.Overall mean baseline forearm f.f. was higher in DMD than in healthy controls (p<0.001. A progressive f.f. increase was observed in DMD over 12 months, reaching significance from 6 months (p<0.001, n = 7, accompanied by a significant loss in pinch strength at 6 months (p<0.001, n = 9 and a loss of upper limb function and grip force observed over 12 months (p<0.001, n = 8.These results support the use of MRI muscle f.f. as a biomarker to monitor disease progression in the upper limb in non-ambulant DMD, with sensitivity adequate to detect group-level change over time intervals practical for use in clinical trials. Clinical validity is supported by the association of the progressive fat transformation of muscle with loss of muscle force and function.

  18. Collision-induced Raman scattering by rare-gas atoms: The isotropic spectrum of Ne–Ne and its mean polarizability

    Energy Technology Data Exchange (ETDEWEB)

    Rachet, Florent; Chrysos, Michael, E-mail: michel.chrysos@univ-angers.fr [LUNAM Université, Université d’Angers, CNRS UMR 6200, Laboratoire MOLTECH-Anjou, 2 Bd Lavoisier, 49045 Angers (France); Dixneuf, Sophie [Forschungszentrum Jülich GmbH IEK-8, Troposphere, 52425 Jülich (Germany)

    2015-05-07

    We report the room-temperature isotropic collision-induced light scattering spectrum of Ne–Ne over a wide interval of Raman shifts, and we compare it with the only available experimental spectrum for that system as well as with spectra calculated quantum-mechanically with the employ of advanced ab initio-computed data for the incremental mean polarizability. The spectral range previously limited to 170 cm{sup −1} is now extended to 485 cm{sup −1} allowing us to successfully solve the inverse-scattering problem toward an analytic model for the mean polarizability that perfectly matches our measurements. We also report the depolarization ratio of the scattering process, lingering over the usefulness of this property for more stringent checks between the various polarizability models.

  19. Collision-induced Raman scattering by rare-gas atoms: The isotropic spectrum of Ne-Ne and its mean polarizability.

    Science.gov (United States)

    Rachet, Florent; Dixneuf, Sophie; Chrysos, Michael

    2015-05-07

    We report the room-temperature isotropic collision-induced light scattering spectrum of Ne-Ne over a wide interval of Raman shifts, and we compare it with the only available experimental spectrum for that system as well as with spectra calculated quantum-mechanically with the employ of advanced ab initio-computed data for the incremental mean polarizability. The spectral range previously limited to 170 cm(-1) is now extended to 485 cm(-1) allowing us to successfully solve the inverse-scattering problem toward an analytic model for the mean polarizability that perfectly matches our measurements. We also report the depolarization ratio of the scattering process, lingering over the usefulness of this property for more stringent checks between the various polarizability models.

  20. Labor Force

    Science.gov (United States)

    Occupational Outlook Quarterly, 2012

    2012-01-01

    The labor force is the number of people ages 16 or older who are either working or looking for work. It does not include active-duty military personnel or the institutionalized population, such as prison inmates. Determining the size of the labor force is a way of determining how big the economy can get. The size of the labor force depends on two…

  1. Machine Learning Force Field Parameters from Ab Initio Data

    Energy Technology Data Exchange (ETDEWEB)

    Li, Ying [Argonne; Li, Hui [Department; Pickard, Frank C. [Laboratory; Narayanan, Badri [Center; Sen, Fatih G. [Center; Chan, Maria K. Y. [Center; Computational; Sankaranarayanan, Subramanian K. R. S. [Center; Computational; Brooks, Bernard R. [Laboratory; Roux, Benoît [Department; Center; Computational

    2017-08-11

    Machine learning (ML) techniques with the genetic algorithm (GA) have been applied to determine a polarizable force field parameters using only ab initio data from quantum mechanics (QM) calculations of molecular clusters at the MP2/6-31G(d,p), DFMP2(fc)/jul-cc-pVDZ, and DFMP2(fc)/jul-cc-pVTZ levels to predict experimental condensed phase properties (i.e., density and heat of vaporization). The performance of this ML/GA approach is demonstrated on 4943 dimer electrostatic potentials and 1250 cluster interaction energies for methanol. Excellent agreement between the training data set from QM calculations and the optimized force field model was achieved. The results were further improved by introducing an offset factor during the machine learning process to compensate for the discrepancy between the QM calculated energy and the energy reproduced by optimized force field, while maintaining the local “shape” of the QM energy surface. Throughout the machine learning process, experimental observables were not involved in the objective function, but were only used for model validation. The best model, optimized from the QM data at the DFMP2(fc)/jul-cc-pVTZ level, appears to perform even better than the original AMOEBA force field (amoeba09.prm), which was optimized empirically to match liquid properties. The present effort shows the possibility of using machine learning techniques to develop descriptive polarizable force field using only QM data. The ML/GA strategy to optimize force fields parameters described here could easily be extended to other molecular systems.

  2. New devices for measuring forces on the kayak foot bar and on the seat during flat-water kayak paddling: a technical report.

    Science.gov (United States)

    Nilsson, Johnny E; Rosdahl, Hans G

    2014-03-01

    The purpose was to develop and validate portable force-measurement devices for recording push and pull forces applied by each foot to the foot bar of a kayak and the horizontal force at the seat. A foot plate on a single-point force transducer mounted on the kayak foot bar underneath each foot allowed the push and pull forces to be recorded. Two metal frames interconnected with 4 linear ball bearings, and a force transducer allowed recording of horizontal seat force. The foot-bar-force device was calibrated by loading each foot plate with weights in the push-pull direction perpendicular to the foot plate surface, while the seat-force device was calibrated to horizontal forces with and without weights on the seat. A strong linearity (r2 = .99-1.0) was found between transducer output signal and load force in the push and pull directions for both foot-bar transducers perpendicular to the foot plate and the seat-force-measuring device. Reliability of both devices was tested by means of a test-retest design. The coefficient of variation (CV) for foot-bar push and pull forces ranged from 0.1% to 1.1%, and the CV for the seat forces varied from 0.6% to 2.2%. The current study opens up a field for new investigations of the forces generated in the kayak and ways to optimize kayak-paddling performance.

  3. Water-Based Concurrent Training Improves Peak Oxygen Uptake, Rate of Force Development, Jump Height, and Neuromuscular Economy in Young Women.

    Science.gov (United States)

    Pinto, Stephanie S; Alberton, Cristine L; Cadore, Eduardo L; Zaffari, Paula; Baroni, Bruno M; Lanferdini, Fábio J; Radaelli, Régis; Pantoja, Patrícia D; Peyré-Tartaruga, Leonardo A; Wolf Schoenell, Maira C; Vaz, Marco A; Kruel, Luiz F M

    2015-07-01

    The study investigated the effects of different intrasession exercise sequences on the cardiorespiratory and neuromuscular adaptations induced by water-based concurrent training in young subjects. Twenty-six healthy young women (25.1 ± 2.9 years) were placed into 2 water-based concurrent training groups: resistance before (RA, n = 13) or after (AR, n = 13) aerobic training. Subjects trained resistance and aerobic training during 12 weeks, 2 times per week performing both exercise types in the same training session. Peak oxygen uptake (V[Combining Dot Above]O2peak), rate of force development (RFD) obtained during an isometric peak torque knee extension protocol, jump height, and neuromuscular economy (normalized electromyography at 80% of pretraining knee extension isometric peak torque) in young women were determined. After training, there was a significant increase (p training (RA: 19 vs. AR: 30%), and both groups presented similar gains. In addition, the countermovement jump height also increased (p = 0.034) after training (RA: 5% vs. AR: 6%), with no difference between groups. After training, there were significant improvements on vastus lateralis (p concurrent training improved the peak oxygen uptake, RFD, jump height, and neuromuscular economy in young women independent from the intrasession exercise sequence.

  4. Food- and water-borne disease: using case control studies to estimate the force of infection that accounts for primary, sporadic cases.

    Science.gov (United States)

    Smith, G

    2013-06-01

    Disease models which take explicit account of heterogeneities in the risk of infection offer significant advantages over models in which the risk of infection is assumed to be uniform across all hosts. However, estimating the incidence rate (force of infection) in the different at-risk (exposure) groups is no easy matter. Classically, epidemiologists differentiate groups of hosts with different infection-risks according to their exposure to putative explanatory risk factors. The importance of these risk factors is assessed by case-control studies, in which the measure of effect (the difference in disease occurrence between one population and another) is the odds ratio. This paper describes for the first time how - and under what circumstances - the incidence in these different exposure groups can be estimated from odds ratios derived from case control studies in which controls have been selected by density sampling. This new estimation technique can be applied to any transmission modality but is especially useful in the case of models of food- and water-borne disease for which the case control literature represents a vast and, as yet, untapped resource. The paper finishes with a worked example using one of the most common of all food- and water-borne pathogens, Toxoplasma gondii. Copyright © 2013 Elsevier B.V. All rights reserved.

  5. Dissolution Processes at Step Edges of Calcite in Water Investigated by High-Speed Frequency Modulation Atomic Force Microscopy and Simulation.

    Science.gov (United States)

    Miyata, Kazuki; Tracey, John; Miyazawa, Keisuke; Haapasilta, Ville; Spijker, Peter; Kawagoe, Yuta; Foster, Adam S; Tsukamoto, Katsuo; Fukuma, Takeshi

    2017-07-12

    The microscopic understanding of the crystal growth and dissolution processes have been greatly advanced by the direct imaging of nanoscale step flows by atomic force microscopy (AFM), optical interferometry, and X-ray microscopy. However, one of the most fundamental events that govern their kinetics, namely, atomistic events at the step edges, have not been well understood. In this study, we have developed high-speed frequency modulation AFM (FM-AFM) and enabled true atomic-resolution imaging in liquid at ∼1 s/frame, which is ∼50 times faster than the conventional FM-AFM. With the developed AFM, we have directly imaged subnanometer-scale surface structures around the moving step edges of calcite during its dissolution in water. The obtained images reveal that the transition region with typical width of a few nanometers is formed along the step edges. Building upon insight in previous studies, our simulations suggest that the transition region is most likely to be a Ca(OH) 2 monolayer formed as an intermediate state in the dissolution process. On the basis of this finding, we improve our understanding of the atomistic dissolution model of calcite in water. These results open up a wide range of future applications of the high-speed FM-AFM to the studies on various dynamic processes at solid-liquid interfaces with true atomic resolution.

  6. Force acting on an atom and a classical oscillator in an electromagnetic field

    International Nuclear Information System (INIS)

    Makarov, V. P.; Rukhadze, A. A.

    2010-01-01

    The expression for the force exerted by the field on an atom and averaged over the field period is derived in quantum-mechanical perturbation theory, in which a quasi-monochromatic electromagnetic field plays the role of a perturbation. An approximate solution is obtained to the classical (Newton) equation of motion in the same field for a harmonic isotropic oscillator. In both problems, the expressions for the force acting on a particle are completely identical if they are written in terms of the polarizability (of the atom and the oscillator). These results conform with the data obtained in macroscopic electrodynamics for rarefied media.

  7. Dispersion Forces

    CERN Document Server

    Buhmann, Stefan Yoshi

    2012-01-01

    In this book, a modern unified theory of dispersion forces on atoms and bodies is presented which covers a broad range of advanced aspects and scenarios. Macroscopic quantum electrodynamics is shown to provide a powerful framework for dispersion forces which allows for discussing general properties like their non-additivity and the relation between microscopic and macroscopic interactions. It is demonstrated how the general results can be used to obtain dispersion forces on atoms in the presence of bodies of various shapes and materials. Starting with a brief recapitulation of volume I, this volume II deals especially with bodies of irregular shapes, universal scaling laws, dynamical forces on excited atoms, enhanced forces in cavity quantum electrodynamics, non-equilibrium forces in thermal environments and quantum friction. The book gives both the specialist and those new to the field a thorough overview over recent results in the field. It provides a toolbox for studying dispersion forces in various contex...

  8. To semi-centenary anniversary of discovering the Schwinger scattering and starting the first works on neutron polarizability

    International Nuclear Information System (INIS)

    Alexandrov, Yu.A.

    2006-01-01

    The theory of neutron Schwinger scattering was proposed and developed by Schwinger in 1948, but despite multiple efforts, the experimental discovery of this phenomenon was made eight years later. Currently, Schwinger scattering should be accounted for in many precise neutron experiments, for example, while studying the electromagnetic interaction of neutrons with nuclei. By means of Schwinger scattering it is possible to measure the degree of polarization of the initial beam even at particle energies of 1 GeV order. The concept of neutron polarizability was introduced as additional natural phenomenon indicating the nucleon space structure after the first Hofstadter's experiments (1953-1954). The neutron polarizability was detected in a small-angle neutron scattering experiment in 1957. However, the serious contradiction between the results obtained in megaelectronvolt and kiloelectronvolt neutron energy ranges was explained only in 2001. It is also shown that existent small-angle neutron experiments at megaelectronvolt energy by heavy nuclei do not confirm the idea of (n+3)-dimensional gravity

  9. Out-of-equilibrium relaxation of the thermal Casimir effect in a model polarizable material.

    Science.gov (United States)

    Dean, David S; Démery, Vincent; Parsegian, V Adrian; Podgornik, Rudolf

    2012-03-01

    Relaxation of the thermal Casimir or van der Waals force (the high temperature limit of the Casimir force) for a model dielectric medium is investigated. We start with a model of interacting polarization fields with a dynamics that leads to a frequency dependent dielectric constant of the Debye form. In the static limit, the usual zero frequency Matsubara mode component of the Casimir force is recovered. We then consider the out-of-equilibrium relaxation of the van der Waals force to its equilibrium value when two initially uncorrelated dielectric bodies are brought into sudden proximity. For the interaction between dielectric slabs, it is found that the spatial dependence of the out-of-equilibrium force is the same as the equilibrium one, but it has a time dependent amplitude, or Hamaker coefficient, which increases in time to its equilibrium value. The final relaxation of the force to its equilibrium value is exponential in systems with a single or finite number of polarization field relaxation times. However, in systems, such as those described by the Havriliak-Negami dielectric constant with a broad distribution of relaxation times, we observe a much slower power law decay to the equilibrium value.

  10. On the uses of a new linear scheme for stratospheric methane in global models: water source, transport tracer and radiative forcing

    Directory of Open Access Journals (Sweden)

    B. M. Monge-Sanz

    2013-09-01

    Full Text Available This study evaluates effects and applications of a new linear parameterisation for stratospheric methane and water vapour. The new scheme (CoMeCAT is derived from a 3-D full-chemistry-transport model (CTM. It is suitable for any global model, and is shown here to produce realistic profiles in the TOMCAT/SLIMCAT 3-D CTM and the ECMWF (European Centre for Medium-Range Weather Forecasts general circulation model (GCM. Results from the new scheme are in good agreement with the full-chemistry CTM CH4 field and with observations from the Halogen Occultation Experiment (HALOE. The scheme is also used to derive stratospheric water increments, which in the CTM produce vertical and latitudinal H2O variations in fair agreement with satellite observations. Stratospheric H2O distributions in the ECMWF GCM show realistic overall features, although concentrations are smaller than in the CTM run (up to 0.5 ppmv smaller above 10 hPa. The potential of the new CoMeCAT tracer for evaluating stratospheric transport is exploited to assess the impacts of nudging the free-running GCM to ERA-40 and ERA-Interim reanalyses. The nudged GCM shows similar transport patterns to the offline CTM forced by the corresponding reanalysis data. The new scheme also impacts radiation and temperature in the model. Compared to the default CH4 climatology and H2O used by the ECMWF radiation scheme, the main effect on ECMWF temperatures when considering both CH4 and H2O from CoMeCAT is a decrease of up to 1.0 K over the tropical mid/low stratosphere. The effect of using the CoMeCAT scheme for radiative forcing (RF calculations is investigated using the offline Edwards–Slingo radiative transfer model. Compared to the default model option of a tropospheric global 3-D CH4 value, the CoMeCAT distribution produces an overall change in the annual mean net RF of up to −30 mW m−2.

  11. Forced marriage.

    Science.gov (United States)

    2007-06-01

    Guidelines to help A&E staff and other healthcare professionals who suspect cases of forced marriage were launched this month by the government. The guidelines provide practical advice on how to recognise the warning signs, and what to do if patients disclose that they have been, or are about to be, forced to marry. The guidelines, Dealing with Cases of Forced Marriage, are available at www.fco.gov.uk/forcedmarriage.

  12. Numerical study of the lateral resolution in electrostatic force microscopy for dielectric samples

    Energy Technology Data Exchange (ETDEWEB)

    Riedel, C; AlegrIa, A; Colmenero, J [Departamento de Fisica de Materiales UPV/EHU, Facultad de Quimica, Apartado 1072, 20080 San Sebastian (Spain); Schwartz, G A [Centro de Fisica de Materiales CSIC-UPV/EHU, Paseo Manuel de Lardizabal 5, 20018 San Sebastian (Spain); Saenz, J J, E-mail: riedel@ies.univ-montp2.fr [Donostia International Physics Center, Paseo Manuel de Lardizabal 4, 20018 San Sebastian (Spain)

    2011-07-15

    We present a study of the lateral resolution in electrostatic force microscopy for dielectric samples in both force and gradient modes. Whereas previous studies have reported expressions for metallic surfaces having potential heterogeneities (Kelvin probe force microscopy), in this work we take into account the presence of a dielectric medium. We introduce a definition of the lateral resolution based on the force due to a test particle being either a point charge or a polarizable particle on the dielectric surface. The behaviour has been studied over a wide range of typical experimental parameters: tip-sample distance (1-20) nm, sample thickness (0-5) {mu}m and dielectric constant (1-20), using the numerical simulation of the equivalent charge method. For potential heterogeneities on metallic surfaces expressions are in agreement with the bibliography. The lateral resolution of samples having a dielectric constant of more than 10 tends to metallic behaviour. We found a characteristic thickness of 100 nm, above which the lateral resolution measured on the dielectric surface is close to that of an infinite medium. As previously reported, the lateral resolution is better in the gradient mode than in the force mode. Finally, we showed that for the same experimental conditions, the lateral resolution is better for a polarizable particle than for a charge, i.e. dielectric heterogeneities should always look 'sharper' (better resolved) than inhomogeneous charge distributions. This fact should be taken into account when interpreting images of heterogeneous samples.

  13. Intermolecular polarizabilities in H{sub 2}-rare-gas mixtures (H{sub 2}–He, Ne, Ar, Kr, Xe): Insight from collisional isotropic spectral properties

    Energy Technology Data Exchange (ETDEWEB)

    Głaz, Waldemar, E-mail: glaz@kielich.amu.edu.pl; Bancewicz, Tadeusz [Nonlinear Optics Division, Faculty of Physics, Adam Mickiewicz University, Umultowska 85, 61-614 Poznań (Poland); Godet, Jean-Luc [Laboratoire de photonique d’Angers, Université d’Angers, 2 boulevard Lavoisier, 49045 Angers (France); Gustafsson, Magnus [Department of Chemistry and Molecular Biology, University of Gothenburg, SE 412 96 Gothenburg (Sweden); Maroulis, George; Haskopoulos, Anastasios [Department of Chemistry, University of Patras, GR-26500 Patras (Greece)

    2014-08-21

    The report presents results of theoretical and numerical analysis of the electrical properties related to the isotropic part of the polarizability induced by interactions within compounds built up of a hydrogen H{sub 2} molecule and a set of noble gas atoms, Rg, ranging from the least massive helium up to the heaviest xenon perturber. The Cartesian components of the collisional polarizabilities of the H{sub 2}–Rg systems are found by means of the quantum chemistry methods and their dependence on the intermolecular distance is determined. On the basis of these data, the spherical, symmetry adapted components of the trace polarizability are derived in order to provide data sets that are convenient for evaluating collisional spectral profiles of the isotropic polarized part of light scattered by the H{sub 2}–Rg mixtures. Three independent methods of numerical computing of the spectral intensities are applied at room temperature (295 K). The properties of the roto-translational profiles obtained are discussed in order to determine the role played by contributions corresponding to each of the symmetry adapted parts of the trace polarizability. By spreading the analysis over the collection of the H{sub 2}–Rg systems, evolution of the spectral properties with the growing masses of the supermolecular compounds can be observed.

  14. Off-Planar Geometry and Structural Instability of EDO-TTF Explained by Using the Extended Debye Polarizability Model for Bond Angles

    NARCIS (Netherlands)

    Linker, Gerrit-Jan; van Duijnen, Piet Th.; van Loosdrecht, Paul H. M.; Broer-Braam, Henderika

    2012-01-01

    The geometry of ethylenedioxy-tetrathiafulvalene, EDO-TTF, plays an important role in the metal-insulator transition in the charge transfer salt (EDO-TTF)(2)PF6. The planar and off-planar geometrical conformations of the EDO-TTF molecules are explained using an extended Debye polarizability model

  15. Intermolecular polarizabilities in H2-rare-gas mixtures (H2-He, Ne, Ar, Kr, Xe): insight from collisional isotropic spectral properties.

    Science.gov (United States)

    Głaz, Waldemar; Bancewicz, Tadeusz; Godet, Jean-Luc; Gustafsson, Magnus; Maroulis, George; Haskopoulos, Anastasios

    2014-08-21

    The report presents results of theoretical and numerical analysis of the electrical properties related to the isotropic part of the polarizability induced by interactions within compounds built up of a hydrogen H2 molecule and a set of noble gas atoms, Rg, ranging from the least massive helium up to the heaviest xenon perturber. The Cartesian components of the collisional polarizabilities of the H2-Rg systems are found by means of the quantum chemistry methods and their dependence on the intermolecular distance is determined. On the basis of these data, the spherical, symmetry adapted components of the trace polarizability are derived in order to provide data sets that are convenient for evaluating collisional spectral profiles of the isotropic polarized part of light scattered by the H2-Rg mixtures. Three independent methods of numerical computing of the spectral intensities are applied at room temperature (295 K). The properties of the roto-translational profiles obtained are discussed in order to determine the role played by contributions corresponding to each of the symmetry adapted parts of the trace polarizability. By spreading the analysis over the collection of the H2-Rg systems, evolution of the spectral properties with the growing masses of the supermolecular compounds can be observed.

  16. Different forces

    CERN Multimedia

    1982-01-01

    The different forces, together with a pictorial analogy of how the exchange of particles works. The table lists the relative strength of the couplings, the quanta associated with the force fields and the bodies or phenomena in which they have a dominant role.

  17. Water

    Science.gov (United States)

    ... environment and your health: Green living Sun Water Health effects of water pollution How to protect yourself from water pollution Air ... can hurt your health. Learn more about the health effects of polluted water. You can also learn more ... Source: U.S. Environmental Protection Agency Here are ...

  18. Novel parallel plate condenser for single particle electrostatic force measurements in atomic force microscope

    KAUST Repository

    Kwek, Jin Wang

    2011-07-01

    A combination of small parallel plate condenser with Indium Tin Oxide (ITO) glass slides as electrodes and an atomic force microscope (AFM) is used to characterize the electrostatic behavior of single glass bead microparticles (105-150 μm) glued to the AFM cantilever. This novel setup allows measurements of the electrostatic forces acting on a particle in an applied electrical field to be performed in ambient air conditions. By varying the position of the microparticle between the electrodes and the strength of the applied electric field, the relative contributions of the particle net charge, induced and image charges were investigated. When the microparticle is positioned in the middle of the electrodes, the force acting on the microparticle was linear with the applied electric field and proportional to the microparticle net charge. At distances close to the bottom electrode, the force follows a parabolic relationship with the applied electric field reflecting the contributions of induced and image charges. The method can be used for the rapid evaluation of the charging and polarizability properties of the microparticle as well as an alternative to the conventional Faraday\\'s pail technique. © 2011 Elsevier B.V.

  19. Aqueous solvation of As(OH)3: A Monte Carlo study with flexible polarizable classical interaction potentials

    Science.gov (United States)

    Hernández-Cobos, J.; Vargas, M. Cristina; Ramírez-Solís, A.; Ortega-Blake, I.

    2010-09-01

    A theoretical study of the hydration of arsenious acid is presented. This study included ab initio calculations and Monte Carlo simulations. The model potentials used for the simulations were ab initio derived and they include polarizability, nonadditivity, and molecular relaxation. It is shown that with these refined potentials it is possible to reproduce the available experimental evidence and therefore permit the study of clusters, as well as of the hydration process in solution. From the study of stepwise hydration and the Monte Carlo simulation of the condensed phase it is concluded that As(OH)3 presents a hydration scheme similar to an amphipathic molecule. This phenomenon is explained as due to the existence of both a positive electrostatic potential and a localized lone pair in the vicinity of As. These results are used to rationalize the known passage of As(OH)3 through aqua-glyceroporines.

  20. Combining the GW formalism with the polarizable continuum model: A state-specific non-equilibrium approach

    Science.gov (United States)

    Duchemin, Ivan; Jacquemin, Denis; Blase, Xavier

    2016-04-01

    We have implemented the polarizable continuum model within the framework of the many-body Green's function GW formalism for the calculation of electron addition and removal energies in solution. The present formalism includes both ground-state and non-equilibrium polarization effects. In addition, the polarization energies are state-specific, allowing to obtain the bath-induced renormalisation energy of all occupied and virtual energy levels. Our implementation is validated by comparisons with ΔSCF calculations performed at both the density functional theory and coupled-cluster single and double levels for solvated nucleobases. The present study opens the way to GW and Bethe-Salpeter calculations in disordered condensed phases of interest in organic optoelectronics, wet chemistry, and biology.

  1. Combining the GW formalism with the polarizable continuum model: A state-specific non-equilibrium approach

    Energy Technology Data Exchange (ETDEWEB)

    Duchemin, Ivan, E-mail: ivan.duchemin@cea.fr [INAC, SP2M/L-Sim, CEA/UJF Cedex 09, 38054 Grenoble (France); Jacquemin, Denis [Laboratoire CEISAM - UMR CNR 6230, Université de Nantes, 2 Rue de la Houssinière, BP 92208, 44322 Nantes Cedex 3 (France); Institut Universitaire de France, 1 rue Descartes, 75005 Paris Cedex 5 (France); Blase, Xavier [CNRS, Inst. NÉEL, F-38000 Grenoble (France); Univ. Grenoble Alpes, Inst. NÉEL, F-38000 Grenoble (France)

    2016-04-28

    We have implemented the polarizable continuum model within the framework of the many-body Green’s function GW formalism for the calculation of electron addition and removal energies in solution. The present formalism includes both ground-state and non-equilibrium polarization effects. In addition, the polarization energies are state-specific, allowing to obtain the bath-induced renormalisation energy of all occupied and virtual energy levels. Our implementation is validated by comparisons with ΔSCF calculations performed at both the density functional theory and coupled-cluster single and double levels for solvated nucleobases. The present study opens the way to GW and Bethe-Salpeter calculations in disordered condensed phases of interest in organic optoelectronics, wet chemistry, and biology.

  2. A combined experimental and theoretical study of the supramolecular self-assembly of Cu(II) malonate complex assisted by various weak forces and water dimer

    Energy Technology Data Exchange (ETDEWEB)

    Manna, Prankrishna [Department of Chemistry, Jadavpur University, Kolkata 700 032 (India); Ray Choudhury, Somnath [Central Chemical Laboratory, Geological Survey of India, 15 A and B Kyd Street, Kolkata 700 016 (India); Mitra, Monojit [Department of Chemistry, Jadavpur University, Kolkata 700 032 (India); Kumar Seth, Saikat [Department of Physics, M. G. Mahavidyalaya, Bhupatinagar, Purba Medinipur, West Bengal 721 425 (India); Helliwell, Madeleine [School of Chemistry, The University of Manchester, Brunswick Street, Manchester M13 9PL (United Kingdom); Bauzá, Antonio [Departament de Química, Universitat de les Illes Balears, Crta. de Valldemossa km 7.5, 07122 Palma (Baleares) (Spain); Frontera, Antonio, E-mail: toni.frontera@uib.es [Departament de Química, Universitat de les Illes Balears, Crta. de Valldemossa km 7.5, 07122 Palma (Baleares) (Spain); Mukhopadhyay, Subrata, E-mail: smukhopadhyay@chemistry.jdvu.ac.in [Department of Chemistry, Jadavpur University, Kolkata 700 032 (India)

    2014-12-15

    A Cu(II) malonate complex with formula [Cu(C{sub 3}H{sub 2}O{sub 4})(C{sub 6}H{sub 8}N{sub 2})(H{sub 2}O)]{sub 2}·4H{sub 2}O (1) [C{sub 6}H{sub 8}N{sub 2}=2-picolylamine, C{sub 3}H{sub 2}O{sub 4}{sup 2−}=malonate dianion] has been synthesized by mixing the reactants in their stoichiometric proportion and its crystal structure has been determined by single-crystal X-ray diffraction. In 1, monomeric neutral metal malonate units [Cu(C{sub 3}H{sub 2}O{sub 4})(C{sub 6}H{sub 8}N{sub 2})(H{sub 2}O)] are interlinked with each other through hydrogen bonds, weak lone pair⋯π and cuprophilic interactions to generate supramolecular dimers, which in turn further associated through hydrogen bonding to form infinite 1D chains. Water dimers, through series of hydrogen bonds and weak π–stacking forces are found to be responsible for interconnection of 1D chains, which resulted in a 3D network. A density functional (DFT) study of the energetic features of several noncovalent interactions observed in the solid state have been analyzed and characterized using Bader's theory of “atoms-in-molecules”. We also present here Hirshfeld surface analysis to investigate the close intermolecular contacts. - Graphical Abstract: Interplay of weak forces like hydrogen bonding, lone pair⋯π, Cu⋯Cu and π–stacking interactions leading to the formation of supramolecular network in [Cu(C{sub 3}H{sub 2}O{sub 4})(C{sub 6}H{sub 8}N{sub 2})(H{sub 2}O)]{sub 2}·4H{sub 2}O complex. - Highlights: • A complex of Cu(II) with malonate and 2-picolylamine is synthesized and X-ray characterized. • We report a density functional study of the energetic features of several noncovalent interactions • We perform Hirshfeld surface analysis to investigate the close intermolecular contacts.

  3. Water

    Science.gov (United States)

    Leopold, Luna Bergere; Baldwin, Helene L.

    1962-01-01

    What do you use water for?If someone asked you this question you would probably think right away of water for drinking. Then you would think of water for bathing, brushing teeth, flushing the toilet. Your list would get longer as you thought of water for cooking, washing the dishes, running the garbage grinder. Water for lawn watering, for play pools, for swimming pools, for washing the car and the dog. Water for washing machines and for air conditioning. You can hardly do without water for fun and pleasure—water for swimming, boating, fishing, water-skiing, and skin diving. In school or the public library, you need water to wash your hands, or to have a drink. If your home or school bursts into flames, quantities of water are needed to put it out.In fact, life to Americans is unthinkable without large supplies of fresh, clean water. If you give the matter a little thought, you will realize that people in many countries, even in our own, may suffer from disease and dirt simply because their homes are not equipped with running water. Imagine your own town if for some reason - an explosion, perhaps - water service were cut off for a week or several weeks. You would have to drive or walk to a neighboring town and bring water back in pails. Certainly if people had to carry water themselves they might not be inclined to bathe very often; washing clothes would be a real chore.Nothing can live without water. The earth is covered by water over three-fourths of its surface - water as a liquid in rivers, lakes and oceans, and water as ice and snow on the tops of high mountains and in the polar regions. Only one-quarter of our bodies is bone and muscle; the other three-fourths is made of water. We need water to live, and so do plants and animals. People and animals can live a long time without food, but without water they die in a few days. Without water, everything would die, and the world would turn into a huge desert.

  4. Water

    International Nuclear Information System (INIS)

    Chovanec, A.; Grath, J.; Kralik, M.; Vogel, W.

    2002-01-01

    An up-date overview of the situation of the Austrian waters is given by analyzing the status of the water quality (groundwater, surface waters) and water protection measures. Maps containing information of nitrate and atrazine in groundwaters (analyses at monitoring stations), nitrate contents and biological water quality of running waters are included. Finally, pollutants (nitrate, orthophosphate, ammonium, nitrite, atrazine etc.) trends in annual mean values and median values for the whole country for the years 1992-1999 are presented in tables. Figs. 5. (nevyjel)

  5. Water

    CSIR Research Space (South Africa)

    Van Wyk, Llewellyn V

    2010-08-01

    Full Text Available to explore desalination for future capacity. Water is essential to life: the human body is about 75 percent water, with up to 85 percent of brain cells liquid. Around 71 percent of the planet is covered in water, but 97,5 percent of it is salt water... risen to 90 percent, leaving only 10 percent for animals and plants. Yet 40 percent of the water used globally is for sanitation and other uses in buildings. The operation of buildings places a strain on raw water reserves, while wastewater and sewage...

  6. Comparison of selected polarizable and nonpolarizable water models in molecular dynamics simulations of ice I-h

    Czech Academy of Sciences Publication Activity Database

    Gladich, Ivan; Roeselová, Martina

    2012-01-01

    Roč. 14, č. 32 (2012), s. 11371-11385 ISSN 1463-9076 R&D Projects: GA ČR(CZ) GAP208/10/1724; GA MŠk ME09064; GA ČR GBP208/12/G016 Grant - others:NSF(US) 0909227 Institutional support: RVO:61388963 Keywords : particle mesh ewald * quasi-liquid layer * melting-point * atmospheric chemistry * surface Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 3.829, year: 2012

  7. Gibbs Ensemble Simulation on Polarizable Models: Vapor-liquid Equilibrium in Baranyai-Kiss Models of Water

    Czech Academy of Sciences Publication Activity Database

    Moučka, F.; Nezbeda, Ivo

    2013-01-01

    Roč. 360, DEC 25 (2013), s. 472-476 ISSN 0378-3812 Grant - others:GA MŠMT(CZ) LH12019 Institutional support: RVO:67985858 Keywords : multi-particle move monte carlo * Gibbs ensemble * vapor-liquid-equilibria Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.241, year: 2013

  8. Water

    Science.gov (United States)

    ... Marion County, Indiana Salt Lake County, Utah Seattle-King County, Washington Tools and Training CLPPP CAP Healthy ... wish to use tap water for drinking or cooking, especially when the water has been off and ...

  9. A potential model for sodium chloride solutions based on the TIP4P/2005 water model

    Science.gov (United States)

    Benavides, A. L.; Portillo, M. A.; Chamorro, V. C.; Espinosa, J. R.; Abascal, J. L. F.; Vega, C.

    2017-09-01

    Despite considerable efforts over more than two decades, our knowledge of the interactions in electrolyte solutions is not yet satisfactory. Not even one of the most simple and important aqueous solutions, NaCl(aq), escapes this assertion. A requisite for the development of a force field for any water solution is the availability of a good model for water. Despite the fact that TIP4P/2005 seems to fulfill the requirement, little work has been devoted to build a force field based on TIP4P/2005. In this work, we try to fill this gap for NaCl(aq). After unsuccessful attempts to produce accurate predictions for a wide range of properties using unity ionic charges, we decided to follow recent suggestions indicating that the charges should be scaled in the ionic solution. In this way, we have been able to develop a satisfactory non-polarizable force field for NaCl(aq). We evaluate a number of thermodynamic properties of the solution (equation of state, maximum in density, enthalpies of solution, activity coefficients, radial distribution functions, solubility, surface tension, diffusion coefficients, and viscosity). Overall the results for the solution are very good. An important achievement of our model is that it also accounts for the dynamical properties of the solution, a test for which the force fields so far proposed failed. The same is true for the solubility and for the maximum in density where the model describes the experimental results almost quantitatively. The price to pay is that the model is not so good at describing NaCl in the solid phase, although the results for several properties (density and melting temperature) are still acceptable. We conclude that the scaling of the charges improves the overall description of NaCl aqueous solutions when the polarization is not included.

  10. Optical Forces at the Nanoscale: Size and Electrostatic Effects.

    Science.gov (United States)

    Rodríguez-Sevilla, Paloma; Prorok, Katarzyna; Bednarkiewicz, Artur; Marqués, Manuel I; García-Martín, Antonio; García Solé, José; Haro-González, Patricia; Jaque, Daniel

    2018-01-10

    The reduced magnitude of the optical trapping forces exerted over sub-200 nm dielectric nanoparticles complicates their optical manipulation, hindering the development of techniques and studies based on it. Improvement of trapping capabilities for such tiny objects requires a deep understanding of the mechanisms beneath them. Traditionally, the optical forces acting on dielectric nanoparticles have been only correlated with their volume, and the size has been traditionally identified as a key parameter. However, the most recently published research results have shown that the electrostatic characteristics of a sub-100 nm dielectric particle could also play a significant role. Indeed, at present it is not clear what optical forces depend. In this work, we designed a set of experiments in order to elucidate the different mechanism and properties (i.e., size and/or electrostatic properties) that governs the magnitude of optical forces. The comparison between experimental data and numerical simulations have shown that the double layer induced at nanoparticle's surface, not considered in the classical description of nanoparticle's polarizability, plays a relevant role determining the magnitude of the optical forces. Here, the presented results constitute the first step toward the development of the dielectric nanoparticle over which enhanced optical forces could be exerted, enabling their optical manipulation for multiples purposes ranging from fundamental to applied studies.

  11. 33 CFR 334.730 - Waters of Santa Rosa Sound and Gulf of Mexico adjacent to Santa Rosa Island, Air Force Proving...

    Science.gov (United States)

    2010-07-01

    ... 33 Navigation and Navigable Waters 3 2010-07-01 2010-07-01 false Waters of Santa Rosa Sound and..., Fla. 334.730 Section 334.730 Navigation and Navigable Waters CORPS OF ENGINEERS, DEPARTMENT OF THE ARMY, DEPARTMENT OF DEFENSE DANGER ZONE AND RESTRICTED AREA REGULATIONS § 334.730 Waters of Santa Rosa...

  12. Polarizable charge equilibration model for predicting accurate electrostatic interactions in molecules and solids

    Science.gov (United States)

    Naserifar, Saber; Brooks, Daniel J.; Goddard, William A.; Cvicek, Vaclav

    2017-03-01

    Electrostatic interactions play a critical role in determining the properties, structures, and dynamics of chemical, biochemical, and material systems. These interactions are described well at the level of quantum mechanics (QM) but not so well for the various models used in force field simulations of these systems. We propose and validate a new general methodology, denoted PQEq, to predict rapidly and dynamically the atomic charges and polarization underlying the electrostatic interactions. Here the polarization is described using an atomic sized Gaussian shaped electron density that can polarize away from the core in response to internal and external electric fields, while at the same time adjusting the charge on each core (described as a Gaussian function) so as to achieve a constant chemical potential across all atoms of the system. The parameters for PQEq are derived from experimental atomic properties of all elements up to Nobelium (atomic no. = 102). We validate PQEq by comparing to QM interaction energy as probe dipoles are brought along various directions up to 30 molecules containing H, C, N, O, F, Si, P, S, and Cl atoms. We find that PQEq predicts interaction energies in excellent agreement with QM, much better than other common charge models such as obtained from QM using Mulliken or ESP charges and those from standard force fields (OPLS and AMBER). Since PQEq increases the accuracy of electrostatic interactions and the response to external electric fields, we expect that PQEq will be useful for a large range of applications including ligand docking to proteins, catalytic reactions, electrocatalysis, ferroelectrics, and growth of ceramics and films, where it could be incorporated into standard force fields as OPLS, AMBER, CHARMM, Dreiding, ReaxFF, and UFF.

  13. The scaled-charge additive force field for amino acid based ionic liquids

    DEFF Research Database (Denmark)

    Fileti, E. E.; Chaban, V. V.

    2014-01-01

    Ionic liquids (ILs) constitute an emerging research field. New ILs involve more and more organic and inorganic ions. Amino acid based ILs (AAILs) represent a specific interest due to their evolutional connection to proteins. We report a new non-polarizable force field (FF) for the eight AAILs...... comprising 1-ethyl-3-methylimidazolium cation and amino acid anions. The anions were obtained via deprotonation of carboxyl group. Specific cation-anion non-covalent interactions were taken into account by computing electrostatic potential for ion pairs. The van der Waals interactions were adopted from...

  14. Time-Dependent Coupled Perturbed Hartree-Fock and Density-Functional-Theory Approach for Calculating Frequency-Dependent (Hyper)Polarizabilities with Nonorthogonal Localized Molecular Orbitals.

    Science.gov (United States)

    Peng, Daoling; Li, Shaopeng; Peng, Liang; Gu, Feng Long; Yang, Weitao

    2017-09-12

    The time-dependent coupled perturbed Hartree-Fock/density-functional-theory (TDHF/TDDFT) approach has been reformulated based on nonorthogonal localized molecular orbitals (NOLMOs). Based on the NOLMO Fock equation, we have derived the corresponding NOLMO-TDHF/TDDFT equations up to the third order, and the formula for the frequency-dependent (hyper)polarizabilities has been given. Our approach has been applied to calculate both static and dynamic (hyper)polarizabilities of molecules varying from small molecules to large molecules. The NOLMO-TDHF/TDDFT approach can reproduce the reference canonical molecular orbital (CMO) results for all of our testing calculations. With the help of ongoing development of optimized local virtual molecular orbitals, the NOLMO-TDHF/TDDFT approach would be a very efficient method for large system calculations and tp achieve linear scaling.

  15. Application of discrete solvent reaction field model with self-consistent atomic charges and atomic polarizabilities to calculate the χ(1) and χ(2) of organic molecular crystals

    Science.gov (United States)

    Lu, Shih-I.

    2018-01-01

    We use the discrete solvent reaction field model to evaluate the linear and second-order nonlinear optical susceptibilities of 3-methyl-4-nitropyridine-1-oxyde crystal. In this approach, crystal environment is created by supercell architecture. A self-consistent procedure is used to obtain charges and polarizabilities for environmental atoms. Impact of atomic polarizabilities on the properties of interest is highlighted. This approach is shown to give the second-order nonlinear optical susceptibilities within error bar of experiment as well as the linear optical susceptibilities in the same order as experiment. Similar quality of calculations are also applied to both 4-N,N-dimethylamino-3-acetamidonitrobenzene and 2-methyl-4-nitroaniline crystals.

  16. 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.

  17. Water

    OpenAIRE

    Hertie School of Governance

    2010-01-01

    All human life depends on water and air. The sustainable management of both is a major challenge for today's public policy makers. This issue of Schlossplatz³ taps the streams and flows of the current debate on the right water governance.

  18. Calculations of dipole and quadrupole polarizability radial functions for LiH and HF: A comparison of different linear response methods

    Czech Academy of Sciences Publication Activity Database

    Paidarová, Ivana; Sauer, S. P. A.

    2005-01-01

    Roč. 48, - (2005), s. 185-208 ISSN 0065-3276 R&D Projects: GA ČR GA203/04/2146; GA AV ČR 1ET400400410 Institutional research plan: CEZ:AV0Z40400503 Keywords : polarization propagator calculations * frequency-dependent polarizabilities * consistent-field calculations Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 0.877, year: 2005

  19. Spin rotation and oscillations for high energy particles in a crystal and possibility to measure the quadrupole moments and tensor polarizabilities of elementary particles and nuclei

    OpenAIRE

    Baryshevsky, V. G.; Gurinovich, A. A.

    2005-01-01

    It is shown that particle motion in a bent (straight) crystal is accompanied by particle spin rotation and oscillations that allows to measure the tensor electric and magnetic polarizabilities of nuclei and elementary particles. It is shown that channelling of particles in either straight or bent crystal with the polarized nuclei could be used both to analyze polarization of high energy particles and polarize them.

  20. Computational insight into relations between electronic and vibrational polarizabilities within the two-state valence-bond charge-transfer model

    Czech Academy of Sciences Publication Activity Database

    Zalesny, R.; Bartkowiak, W.; Toman, Petr; Leszczynski, J.

    2007-01-01

    Roč. 337, 1-3 (2007), s. 77-80 ISSN 0301-0104 Grant - others:Polish Committee for Scientific Research and the Ministry of Education, Youth, and Sports of the Czech Republic(PL) CZ25 Institutional research plan: CEZ:AV0Z40500505 Keywords : polarizability * first hyperpolarizability * second hyperpolarizability * nonlinear optical properties Subject RIV: CD - Macromolecular Chemistry Impact factor: 1.805, year: 2007

  1. Dipole polarizability of alkali-metal (Na, K, Rb)–alkaline-earth-metal (Ca, Sr) polar molecules: Prospects for alignment

    Energy Technology Data Exchange (ETDEWEB)

    Gopakumar, Geetha, E-mail: geetha@tmu.ac.jp; Abe, Minori; Hada, Masahiko [Department of Chemistry, Tokyo Metropolitan University, 1-1 Minami-Osawa, Hachioji, Tokyo 192-0397 (Japan); JST, CREST, 4-1-8 Honcho, Kawaguchi, Saitama 332-0012 (Japan); Kajita, Masatoshi [National Institute of Information and Communications Technology, Koganei, Tokyo 184-8795 (Japan)

    2014-06-14

    Electronic open-shell ground-state properties of selected alkali-metal–alkaline-earth-metal polar molecules are investigated. We determine potential energy curves of the {sup 2}Σ{sup +} ground state at the coupled-cluster singles and doubles with partial triples (CCSD(T)) level of electron correlation. Calculated spectroscopic constants for the isotopes ({sup 23}Na, {sup 39}K, {sup 85}Rb)–({sup 40}Ca, {sup 88}Sr) are compared with available theoretical and experimental results. The variation of the permanent dipole moment (PDM), average dipole polarizability, and polarizability anisotropy with internuclear distance is determined using finite-field perturbation theory at the CCSD(T) level. Owing to moderate PDM (KCa: 1.67 D, RbCa: 1.75 D, KSr: 1.27 D, RbSr: 1.41 D) and large polarizability anisotropy (KCa: 566 a.u., RbCa: 604 a.u., KSr: 574 a.u., RbSr: 615 a.u.), KCa, RbCa, KSr, and RbSr are potential candidates for alignment and orientation in combined intense laser and external static electric fields.

  2. Tractive forces

    Digital Repository Service at National Institute of Oceanography (India)

    Unnikrishnan, A.S.

    stream_size 3 stream_content_type text/plain stream_name Trg_Calculat_Water_Depth_Chart_Datum_1991_9.pdf.txt stream_source_info Trg_Calculat_Water_Depth_Chart_Datum_1991_9.pdf.txt Content-Encoding ISO-8859-1 Content-Type text...

  3. Cluster forcing

    DEFF Research Database (Denmark)

    Christensen, Thomas Budde

    , Portugal and New Zealand have adopted the concept. Public sector interventions that aim to support cluster development in industries most often focus upon economic policy goals such as enhanced employment and improved productivity, but rarely emphasise broader societal policy goals relating to e.......g. sustainability or quality of life. The purpose of this paper is to explore how and to what extent public sector interventions that aim at forcing cluster development in industries can support sustainable development as defined in the Brundtland tradition and more recently elaborated in such concepts as eco...... in 2000 by the Welsh Automotive Task Force under the Welsh Assembly Government. The Accelerate programme takes basically different two directions: The first one, which was the first to be launched, is concerned with the upgrading of existing supply chains in the automotive industry in Wales. The programme...

  4. Water

    Directory of Open Access Journals (Sweden)

    E. Sanmuga Priya

    2017-05-01

    Full Text Available Phytoremediation through aquatic macrophytes treatment system (AMATS for the removal of pollutants and contaminants from various natural sources is a well established environmental protection technique. Water hyacinth (Eichhornia crassipes, a worst invasive aquatic weed has been utilised for various research activities over the last few decades. The biosorption capacity of the water hyacinth in minimising various contaminants present in the industrial wastewater is well studied. The present review quotes the literatures related to the biosorption capacity of the water hyacinth in reducing the concentration of dyestuffs, heavy metals and minimising certain other physiochemical parameters like TSS (total suspended solids, TDS (total dissolved solids, COD (chemical oxygen demand and BOD (biological oxygen demand in textile wastewater. Sorption kinetics through various models, factors influencing the biosorption capacity, and role of physical and chemical modifications in the water hyacinth are also discussed.

  5. Dynamic polarizability of Rydberg atoms: Applicability of the near-free-electron approximation, gauge invariance, and the Dirac sea

    Science.gov (United States)

    Topcu, Turker; Derevianko, Andrei

    2013-10-01

    Ponderomotive energy shifts experienced by Rydberg atoms in optical fields are known to be well approximated by the classical quiver energy of a free electron. We examine such energy shifts quantum mechanically and elucidate how they relate to the ponderomotive shift of a free electron in off-resonant fields. We derive and evaluate corrections to the ponderomotive free-electron polarizability in the length and velocity (transverse or Coulomb) gauges, which agree exactly as mandated by the gauge invariance. We also show how the free electron value emerges from the Dirac equation through summation over the Dirac sea states. We find that the free-electron ac Stark shift comes as an expectation value of a term proportional to the square of the vector potential in the velocity gauge. On the other hand, the same dominant contribution can be obtained to first order via a series expansion of the exact energy shift from the second-order perturbation theory in the length gauge. Finally, we numerically examine the validity of the free-electron approximation. The correction to the free-electron value becomes smaller with increasing principal quantum number, and it is well below a percent for 60s states of Rb and Sr away from the resonances.

  6. Response calculations based on an independent particle system with the exact one-particle density matrix: polarizabilities.

    Science.gov (United States)

    Giesbertz, K J H; Gritsenko, O V; Baerends, E J

    2014-05-14

    Recently, we have demonstrated that the problems finding a suitable adiabatic approximation in time-dependent one-body reduced density matrix functional theory can be remedied by introducing an additional degree of freedom to describe the system: the phase of the natural orbitals [K. J. H. Giesbertz, O. V. Gritsenko, and E. J. Baerends, Phys. Rev. Lett. 105, 013002 (2010); K. J. H. Giesbertz, O. V. Gritsenko, and E. J. Baerends, J. Chem. Phys. 133, 174119 (2010)]. In this article we will show in detail how the frequency-dependent response equations give the proper static limit (ω → 0), including the perturbation in the chemical potential, which is required in static response theory to ensure the correct number of particles. Additionally we show results for the polarizability for H2 and compare the performance of two different two-electron functionals: the phase-including Löwdin-Shull functional and the density matrix form of the Löwdin-Shull functional.

  7. Unified many-body approach to van der Waals interactions based on semi-local polarizability functional

    Science.gov (United States)

    Hermann, Jan; Scheffler, Matthias; Tkatchenko, Alexandre

    Electromagnetic coupling of charge fluctuations leads to van der Waals (vdW) attraction in systems ranging from metal nanoparticles to dielectric materials. In this regard, broadly applicable and accurate description of vdW interactions in complex materials is an elusive and unsolved puzzle. Many promising approaches model various subsets of this general problem, but are limited in scope by the underlying parametrization (atomic models), in accuracy due to missing many-body interactions (nonlocal density functionals), or in efficiency by working with virtual orbital space (e.g., random-phase approximation). Here, we present a unifying method that combines key elements from different theories and accurately describes vdW interactions in covalent, ionic, and metallic systems. In particular, we employ a semi-local polarizability functional of the electron density and its gradient to parametrize material response and its coupling within the many-body dispersion framework, and demonstrate the generality of the method on binding in molecular dimers and crystals, carbon-based nanomaterials, oxides, and salts, as well as on adsorption of molecules on metal surfaces. Our approach allows consistent modelling of a wide spectrum of materials as well as hybrid materials with mixed bond types.

  8. Electronic polarizability, optical basicity and interaction parameter for Nd2O3 doped lithium-zinc-phosphate glasses

    Science.gov (United States)

    Algradee, M. A.; Sultan, M.; Samir, O. M.; Alwany, A. Elwhab B.

    2017-08-01

    The Nd3+-doped lithium-zinc-phosphate glasses were prepared by means of conventional melt quenching method. X-ray diffraction results confirmed the glassy nature of the studied glasses. The physical parameters such as the density, molar volume, ion concentration, polaron radius, inter-ionic distance, field strength and oxygen packing density were calculated using different formulae. The transmittance and reflectance spectra of glasses were recorded in the wavelength range 190-1200 nm. The values of optical band gap and Urbach energy were determined based on Mott-Davis model. The refractive indices for the studied glasses were evaluated from optical band gap values using different methods. The average electronic polarizability of the oxide ions, optical basicity and an interaction parameter were investigated from the calculated values of the refractive index and the optical band gap for the studied glasses. The variations in the different physical and optical properties of glasses with Nd2O3 content were discussed in terms of different parameters such as non-bridging oxygen and different concentrations of Nd cation in glass system.

  9. Relativistic coupled-cluster-theory analysis of energies, hyperfine-structure constants, and dipole polarizabilities of Cd+

    Science.gov (United States)

    Li, Cheng-Bin; Yu, Yan-Mei; Sahoo, B. K.

    2018-02-01

    Roles of electron correlation effects in the determination of attachment energies, magnetic-dipole hyperfine-structure constants, and electric-dipole (E 1 ) matrix elements of the low-lying states in the singly charged cadmium ion (Cd+) have been analyzed. We employ the singles and doubles approximated relativistic coupled-cluster (RCC) method to calculate these properties. Intermediate results from the Dirac-Hartree-Fock approximation,the second-order many-body perturbation theory, and considering only the linear terms of the RCC method are given to demonstrate propagation of electron correlation effects in this ion. Contributions from important RCC terms are also given to highlight the importance of various correlation effects in the evaluation of these properties. At the end, we also determine E 1 polarizabilities (αE 1) of the ground and 5 p 2P1 /2 ;3 /2 states of Cd+ in the ab initio approach. We estimate them again by replacing some of the E 1 matrix elements and energies from the measurements to reduce their uncertainties so that they can be used in the high-precision experiments of this ion.

  10. Intensity-modulated polarizabilities and magic trapping of alkali-metal and divalent atoms in infrared optical lattices

    Science.gov (United States)

    Topcu, Turker; Derevianko, Andrei

    2014-05-01

    Long range interactions between neutral Rydberg atoms has emerged as a potential means for implementing quantum logical gates. These experiments utilize hyperfine manifold of ground state atoms to act as a qubit basis, while exploiting the Rydberg blockade mechanism to mediate conditional quantum logic. The necessity for overcoming several sources of decoherence makes magic wavelength trapping in optical lattices an indispensable tool for gate experiments. The common wisdom is that atoms in Rydberg states see trapping potentials that are essentially that of a free electron, and can only be trapped at laser intensity minima. We show that although the polarizability of a Rydberg state is always negative, the optical potential can be both attractive or repulsive at long wavelengths (up to ~104 nm). This opens up the possibility of magic trapping Rydberg states with ground state atoms in optical lattices, thereby eliminating the necessity to turn off trapping fields during gate operations. Because the wavelengths are near the CO2 laser band, the photon scattering and the ensuing motional heating is also reduced compared to conventional traps near low lying resonances, alleviating an important source of decoherence. This work was supported by the National Science Foundation (NSF) Grant No. PHY-1212482.

  11. 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

    , molecular properties such as excitation energies and oscillator strengths can be obtained. The PE-MC-srDFT method and the additional terms required for linear response have been implemented in a development version of Dalton. To benchmark the PE-MC-srDFT approach against the literature data, we have...... investigated the low-lying electronic excitations of acetone and uracil, both immersed in water solution. The PE-MC-srDFT results are consistent and accurate, both in terms of the calculated solvent shift and, unlike regular PE-MCSCF, also with respect to the individual absolute excitation energies...

  12. 18 CFR 701.58 - Task forces.

    Science.gov (United States)

    2010-04-01

    ... 18 Conservation of Power and Water Resources 2 2010-04-01 2010-04-01 false Task forces. 701.58... Headquarters Organization § 701.58 Task forces. The Director with Council concurrence or the Council may establish task forces from time to time to aid in the preparation of issues for presentation to the Council...

  13. Wet-dry seasonal and vertical geochemical variations in soil water and their driving forces under different land covers in southwest China karst

    Science.gov (United States)

    Wang, Peng; Hu, Bill X.; Wu, Chuanhao; Xu, Kai

    2017-04-01

    Karst aquifers supply drinking water for 25% of the world's population, and they are, however, vulnerable to climate change. Bimonthly hydrochemical data in karst soil water samples from July 2010 to July 2011 were obtained to reveal the seasonal and vertical geochemical variations in soil water under five vegetation types in Qingmuguan, a small karst catchment in southwest China. Soil water chemistry was dominated by Ca2+, HCO3-, and SO42- because of the dissolution of limestone, dolomite, and gypsum minerals in the strata. The predominant hydrochemical types in soil water were Ca2+-HCO3-, Ca2+-SO42-, and mixed Ca2+-HCO3-SO42-. Ca2+ and HCO3- concentrations ranked in the following order: shrub land > dry land > afforestation farmland > bamboo land > grassland. In warm and wet seasons, the main ion concentrations in soil water from grasslands were low. Na+, K+, Ca2+, Mg2+, HCO3-, SO42-, and Cl- concentrations in soil water from other lands were high. An opposite trend was observed in cold and dry seasons. Marked seasonal variations were observed in Ca2+, HCO3-, and NO3- in soil water from dry land. The main ion concentrations in soil water from bamboo lands decreased as soil depth increased. By contrast, the chemistry of soil water from other lands increased as soil depth increased. Their ions were accumulated in depth. A consistent high and low variation between the main ions in soil water and the contents of carbonate and CO2 was found in the soil. Hydrochemical changes in soil water were regulated by the effects of dilution and soil CO2.

  14. Water at an electrochemical interface - a simulation study

    OpenAIRE

    Willard, Adam P.; Reed, Stewart K.; Madden, Paul A.; Chandler, David

    2008-01-01

    The results of molecular dynamics simulations of the properties of water in an aqueous ionic solution close to an interface with a model metallic electrode are described. In the simulations the electrode behaves as an ideally polarizable hydrophilic metal, supporting image charge interactions with charged species, and it is maintained at a constant electrical potential with respect to the solution so that the model is a textbook representation of an electrochemical interface through which no ...

  15. Resonance energy transfer and interface forces: quantum electrodynamical analysis

    Science.gov (United States)

    Bradshaw, David S.; Leeder, Jamie M.; Rodríguez, Justo; Andrews, David L.

    2007-01-01

    On the propagation of radiation with a suitably resonant optical frequency through a dense chromophoric system - a doped solid for example - photon capture is commonly followed by one or more near-field transfers of the resulting optical excitation, usually to closely neighboring chromophores. Since the process results in a change to the local electronic environment, it can be expected to also shift the electromagnetic interactions between the participant optical units, producing modified inter-particle forces. Significantly, it emerges that energy transfer, when it occurs between chromophores or particles with electronically dissimilar properties (such as differing polarizabilities), engenders hitherto unreported changes in the local potential energy landscape. This paper reports the results of quantum electrodynamical calculations which cast a new light on the physical link between these features. The theory also elucidates a significant relationship with Casimir-Polder forces; it transpires that there are clear and fundamental links between dispersion forces and resonance energy transfer. Based on the results, we highlight specific effects that can be anticipated when laser light propagates through an interface between two absorbing media. Both steady-state and pulsed excitation conditions are modeled and the consequences for interface forces are subjected to detailed analysis.

  16. Predição da força de reação do solo durante a corrida na água Prediction of ground reaction force during water immersion running

    Directory of Open Access Journals (Sweden)

    Alessandro Haupenthal

    2010-09-01

    Full Text Available Este estudo visou desenvolver um modelo para a predição da força de reação do solo na corrida subaquática. Participaram 20 sujeitos (9 homens e 11 mulheres, que realizaram corrida subaquática em dois níveis de imersão e três velocidades. Para cada sujeito foram coletadas seis passagens válidas em cada condição, com a utilização de uma plataforma subaquática de força. O modelo para predição da força foi construído por regressão linear múltipla. Foram consideradas variáveis dependentes a componente vertical e a componente ântero-posterior da força de reação do solo. As variáveis imersão, sexo, velocidade, massa corporal, densidade corporal e percentual de gordura foram consideradas independentes. Permaneceu no modelo final de regressão para a componente vertical a velocidade (pThis study aimed at developing a model to predict ground reaction force during deep-water running. A total of 20 subjects ((9 men, 11 women ran in water at two immersion levels and three different speeds. Each subject performed six valid trials in each condition, data being captured by an underwater force plate. The force prediction model was build by multiple linear regression. Dependent variables were the vertical and anteroposterior components of the ground reaction force; independent variables were runners' immersion, sex, speed, body mass, body density, and percentage of fat. At the final regression model for the vertical component, only speed remained (p<0.001, while for the anteroposterior component, speed, immersion, and body mass were maintained (all at p<0.001. The obtained model for the anteroposterior component of ground reaction force may be found satisfactory, as adjusted determination coefficient was 0.79. However, the prediction model for the vertical component cannot be recommended for prediction during deep-water running, since that coefficient was 0.18. It must be noted that the proposed prediction model applies to subjects

  17. Electrostatic force and torque description of generalized spheroidal particles in optical landscapes

    Science.gov (United States)

    Going, Ryan W.; Conover, Brandon L.; Escuti, Michael J.

    2008-08-01

    Optical trapping, mixing, and sorting of micro- and nano-scale particles of arbitrary shape (e.g., blood cells and nanorods) are but a few of the burgeoning applications of optical interference landscapes. Due to their non-invasive, non-contact manipulation potential, biologists and nanotechnologists alike are showing increased interest in this area and experimental results continue to be promising. A complete and reliable theoretical description of the particles' response within these fields will allow us to accurately predict their behavior and motion. We develop an electrostatic model of the optical force and torque on anisotropic particles in optical intensity gradients. The complete optical field is defined and a Maxwell stress tensor approach is taken to realize the force and torque induced by the electric field due to the polarizability of the particle. We utilize the properties of real dielectrics and steady state optical fields to extend this approach to the electrodynamic case inherent in optical trapping. We then compare our results against our recently reported form factor approach and use the differences to try to determine the importance of polarizability in optical trapping.

  18. Open-ended formulation of self-consistent field response theory with the polarizable continuum model for solvation.

    Science.gov (United States)

    Di Remigio, Roberto; Beerepoot, Maarten T P; Cornaton, Yann; Ringholm, Magnus; Steindal, Arnfinn Hykkerud; Ruud, Kenneth; Frediani, Luca

    2016-12-21

    The study of high-order absorption properties of molecules is a field of growing importance. Quantum-chemical studies can help design chromophores with desirable characteristics. Given that most experiments are performed in solution, it is important to devise a cost-effective strategy to include solvation effects in quantum-chemical studies of these properties. We here present an open-ended formulation of self-consistent field (SCF) response theory for a molecular solute coupled to a polarizable continuum model (PCM) description of the solvent. Our formulation relies on the open-ended, density matrix-based quasienergy formulation of SCF response theory of Thorvaldsen, et al., [J. Chem. Phys., 2008, 129, 214108] and the variational formulation of the PCM, as presented by Lipparini et al., [J. Chem. Phys., 2010, 133, 014106]. Within the PCM approach to solvation, the mutual solute-solvent polarization is represented by means of an apparent surface charge (ASC) spread over the molecular cavity defining the solute-solvent boundary. In the variational formulation, the ASC is an independent, variational degree of freedom. This allows us to formulate response theory for molecular solutes in the fixed-cavity approximation up to arbitrary order and with arbitrary perturbation operators. For electric dipole perturbations, pole and residue analyses of the response functions naturally lead to the identification of excitation energies and transition moments. We document the implementation of this approach in the Dalton program package using a recently developed open-ended response code and the PCMSolver libraries and present results for one-, two-, three-, four- and five-photon absorption processes of three small molecules in solution.

  19. Joyce and Ulysses: integrated and user-friendly tools for the parameterization of intramolecular force fields from quantum mechanical data.

    Science.gov (United States)

    Barone, Vincenzo; Cacelli, Ivo; De Mitri, Nicola; Licari, Daniele; Monti, Susanna; Prampolini, Giacomo

    2013-03-21

    The Joyce program is augmented with several new features, including the user friendly Ulysses GUI, the possibility of complete excited state parameterization and a more flexible treatment of the force field electrostatic terms. A first validation is achieved by successfully comparing results obtained with Joyce2.0 to literature ones, obtained for the same set of benchmark molecules. The parameterization protocol is also applied to two other larger molecules, namely nicotine and a coumarin based dye. In the former case, the parameterized force field is employed in molecular dynamics simulations of solvated nicotine, and the solute conformational distribution at room temperature is discussed. Force fields parameterized with Joyce2.0, for both the dye's ground and first excited electronic states, are validated through the calculation of absorption and emission vertical energies with molecular mechanics optimized structures. Finally, the newly implemented procedure to handle polarizable force fields is discussed and applied to the pyrimidine molecule as a test case.

  20. Direct imaging by atomic force microscopy of surface-localized self-assembled monolayers on a cuprate superconductor and surface X-ray scattering analysis of analogous monolayers on the surface of water

    DEFF Research Database (Denmark)

    Schougaard, Steen B.; Reitzel, Niels; Bjørnholm, Thomas

    2007-01-01

    A self-assembled monolayer of CF3(CF2)(3)(CH2)(11)NH2 atop the (001) surface of the high-temperature superconductor YBa2Cu3O7-x was imaged by atomic force microscopy (AFM). The AFM images provide direct 2D-structural evidence for the epitaxial 5.5 angstrom square root 2 x root 2R45 degrees unit...... was studied by grazing-incidence X-ray diffraction and specular X-ray reflectivity. Structural differences and similarities between the water-supported and superconductor-localized monolayers are discussed....

  1. Coriolis Force

    Science.gov (United States)

    Marciuc, Daly; Solschi, Viorel

    2017-04-01

    Understanding the Coriolis effect is essential for explaining the movement of air masses and ocean currents. The lesson we propose aims to familiarize students with the manifestation of the Coriolis effect. Students are guided to build, using the GeoGebra software, a simulation of the motion of a body, related to a rotating reference system. The mathematical expression of the Coriolis force is deduced, for particular cases, and the Foucault's pendulum is presented and explained. Students have the opportunity to deepen the subject, by developing materials related to topics such as: • Global Wind Pattern • Ocean Currents • Coriolis Effect in Long Range Shooting • Finding the latitude with a Foucault Pendulum

  2. Joining Forces

    DEFF Research Database (Denmark)

    Christiansen, Anne Mette

    2013-01-01

    The interest in Corporate Social Responsibility (CSR) has grown dramatically over the last three years in Greenland. A vast geographical area with a tiny population, Greenland has recently obtained self-government status and is going through a rapid development economically and socially...... as the country moves towards embracing extractive industries (oil, gas and mining) as a path to development. Both government, civil society and business are increasingly looking for new and innovative ways of joining forces across sectors to solve some of the country's many critical social issues. Greenlandic...... companies have over the last 23 years embraced the concept of strategic CSR and are increasingly engaging in cross-sector partnerships as part of their CSR strategy. The partnerships take different forms both in regards to number of partners, focus areas and level of strategic engagement. In the article...

  3. Thermodynamics of the Sorption of Benzimidazoles on Octadecyl Silica Gel from Water-Methanol Eluents

    Science.gov (United States)

    Shafigulin, R. V.; Bulanova, A. V.

    2018-02-01

    The standard enthalpy and entropy component of transferring benzimidazoles from water-methanol solutions to surfaces of octadecyl silica gel are determined using reversed-phase high-performance liquid chromatography (RP HPLC). The dependences between the enthalpy and polarizability of the molecules of the studied benzimidazoles, the enthalpy and the entropy factor are studied, and the influence of the quantitative composition of the water-methanol solution on the enthalpy are studied.

  4. Atom interferometry experiments with lithium. Accurate measurement of the electric polarizability; Experiences d'interferometrie atomique avec le lithium. Mesure de precision de la polarisabilite electrique

    Energy Technology Data Exchange (ETDEWEB)

    Miffre, A

    2005-06-15

    Atom interferometers are very sensitive tools to make precise measurements of physical quantities. This study presents a measurement of the static electric polarizability of lithium by atom interferometry. Our result, {alpha} = (24.33 {+-} 0.16)*10{sup -30} m{sup 3}, improves by a factor 3 the most accurate measurements of this quantity. This work describes the tuning and the operation of a Mach-Zehnder atom interferometer in detail. The two interfering arms are separated by the elastic diffraction of the atomic wave by a laser standing wave, almost resonant with the first resonance transition of lithium atom. A set of experimental techniques, often complicated to implement, is necessary to build the experimental set-up. After a detailed study of the atom source (a supersonic beam of lithium seeded in argon), we present our experimental atom signals which exhibit a very high fringe visibility, up to 84.5 % for first order diffraction. A wide variety of signals has been observed by diffraction of the bosonic isotope at higher diffraction orders and by diffraction of the fermionic less abundant isotope. The quality of these signals is then used to do very accurate phase measurements. A first experiment investigates how the atom interferometer signals are modified by a magnetic field gradient. An absolute measurement of lithium atom electric polarizability is then achieved by applying a static electric field on one of the two interfering arms, separated by only 90 micrometers. The construction of such a capacitor, its alignment in the experimental set-up and its operation are fully detailed.We obtain a very accurate phase measurement of the induced Lo Surdo - Stark phase shift (0.07 % precision). For this first measurement, the final uncertainty on the electric polarizability of lithium is only 0.66 %, and is dominated by the uncertainty on the atom beam mean velocity, so that a further reduction of the uncertainty can be expected. (author)

  5. Theoretical study of binding of hydrated Zn(II) and Mg(II) cations to 5'-guanosine monophosphate. Toward polarizable molecular mechanics for DNA and RNA

    Czech Academy of Sciences Publication Activity Database

    Gresh, N.; Šponer, Judit E.; Špačková, Naďa; Leszczynski, J.; Šponer, Jiří

    2003-01-01

    Roč. 107, č. 33 (2003), s. 8669-8681 ISSN 1520-6106 R&D Projects: GA MŠk LN00A016 Grant - others:National Science Foundation(US) CREST 9805465; National Institutes of Health(US) RCMI G1 2RR13459-21; Wellcome Trust(GB) GR067507MF Institutional research plan: CEZ:AV0Z5004920 Keywords : polarizable molecular mechanics * quantum-chemical computations * hydrated cations Subject RIV: BO - Biophysics Impact factor: 3.679, year: 2003

  6. Solvent-shared pairs of densely charged ions induce intense but short-range supra-additive slowdown of water rotation.

    Science.gov (United States)

    Vila Verde, Ana; Santer, Mark; Lipowsky, Reinhard

    2016-01-21

    The question "Can ions exert supra-additive effects on water dynamics?" has had several opposing answers from both simulation and experiment. We address this ongoing controversy by investigating water reorientation in aqueous solutions of two salts with large (magnesium sulfate) and small (cesium chloride) effects on water dynamics using molecular dynamics simulations and classical, polarizable models. The salt models are reparameterized to reproduce properties of both dilute and concentrated solutions. We demonstrate that water rotation in concentrated MgSO4 solutions is unexpectedly slow, in agreement with experiment, and that the slowdown is supra-additive: the observed slowdown is larger than that predicted by assuming that the resultant of the extra forces induced by the ions on the rotating water molecules tilts the free energy landscape associated with water rotation. Supra-additive slow down is very intense but short-range, and is strongly ion-specific: in contrast to the long-range picture initially proposed based on experiment, we find that intense supra-additivity is limited to water molecules directly bridging two ions in solvent-shared ion pair configuration; in contrast to a non-ion-specific origin to supra-additive effects proposed from simulations, we find that the magnitude of supra-additive slowdown strongly depends on the identity of the cations and anions. Supra-additive slowdown of water dynamics requires long-lived solvent-shared ion pairs; long-lived ion pairs should be typical for salts of multivalent ions. We discuss the origin of the apparent disagreement between the various studies on this topic and show that the short-range cooperative slowdown scenario proposed here resolves the existing controversy.

  7. Different and Often Opposing Forces Drive the Encapsulation and Multiple Exterior Binding of Charged Guests to a M4L6Supramolecular Vessel in Water.

    Science.gov (United States)

    Sgarlata, Carmelo; Mugridge, Jeffrey S; Pluth, Michael D; Zito, Valeria; Arena, Giuseppe; Raymond, Kenneth N

    2017-11-27

    The supramolecular assembly [Ga 4 L 6 ] 12- acts as a nanoscale flask to mediate the reactivity of encapsulated reactive guests and also functions as a catalyst to carry out enzyme-like chemical transformations. The guest binding to the interior cavity and exterior of this host is difficult to untangle because multiple equilibria occur in solution, and only when refining simultaneously data obtained from different techniques, such as NMR, UV/Vis, and calorimetry, can the accurate solution thermodynamics of these host-guest systems be determined. This study reports the driving forces for the inclusion and stepwise exterior guest binding of different aliphatic quaternary ammonium guests to the [Ga 4 L 6 ] 12- assembly. Encapsulation into the host cavity was found to be an entropy-driven process, whereas exterior ion association is driven either by enthalpically favorable attractive forces or by the entropy gain due to desolvation, depending on guest size and character. The analysis of the energetics of reaction may help predicting and understanding the intimate role and contribution of the transition state in those rate-accelerated reactions involving this supramolecular assembly as an enzyme-like molecular flask. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  8. Pulse-response measurement of frequency-resolved water dynamics on a hydrophilic surface using a Q-damped atomic force microscopy cantilever

    Directory of Open Access Journals (Sweden)

    Masami Kageshima

    2012-03-01

    Full Text Available The frequency-resolved viscoelasticity of a hydration layer on a mica surface was studied by pulse-response measurement of a magnetically driven atomic force microscopy cantilever. Resonant ringing of the cantilever due to its 1st and 2nd resonance modes was suppressed by means of the Q-control technique. The Fourier–Laplace transform of the deflection signal of the cantilever gave the frequency-resolved complex compliance of the cantilever–sample system. The significant viscoelasticity spectrum of the hydration layer was successfully derived in a frequency range below 100 kHz by comparison of data obtained at a distance of 300 nm from the substrate with those taken in the proximity of the substrate. A positive value of the real part of the stiffness was determined and is attributed to the reported solidification of the hydration layers.

  9. The baby or the bath water? Lessons learned from the National Action Alliance for Suicide Prevention Research Prioritization Task Force literature review.

    Science.gov (United States)

    Davis Molock, Sherry; Heekin, Janet M; Matlin, Samantha G; Barksdale, Crystal L; Gray, Ekwenzi; Booth, Chelsea L

    2014-09-01

    The Research Prioritization Task Force of the National Action Alliance for Suicide Prevention conducted a comprehensive literature review of suicide prevention/intervention trials to assess the quality of the scientific evidence. A literature "review of reviews" was conducted by searching the most widely used databases for mental health and public health research. The quality of the reviews was evaluated using the Revised Assessment of Multiple Systematic Reviews system; the quality of the scientific evidence for the suicide preventions/interventions was assessed using U.S. Preventive Services Task Force criteria. The reviews were limited to peer-reviewed publications with human subjects published in English. Ninety-eight systematic reviews and 45 primary sources on suicide prevention/interventions published between January 2000 and September 2012 were evaluated. The results suggest that the quality of both the systematic reviews and the scientific evidence for suicide preventions/interventions were mixed. The majority of the systematic reviews and prevention/interventions were evaluated as fair to poor in quality. There are many promising suicide prevention/intervention trials, but research findings are often inconclusive because of methodologic problems. Methodologic problems across systematic reviews include not conducting hand searches, not surveying gray literature, and being unable to aggregate data across studies. Methodologic problems with the scientific quality of the prevention/intervention trials include paucity of information on sample demographic characteristics, poorly defined outcomes, and excluding actively suicidal participants. Suggestions for ways to improve the quality of the systematic reviews and suicide preventions/interventions are provided. Copyright © 2014 American Journal of Preventive Medicine. All rights reserved.

  10. Design and Operation of a Borehole Straddle Packer for Ground-Water Sampling and Hydraulic Testing of Discrete Intervals at U.S. Air Force Plant 6, Marietta, Georgia

    Science.gov (United States)

    Holloway, Owen G.; Waddell, Jonathan P.

    2008-01-01

    A borehole straddle packer was developed and tested by the U.S. Geological Survey to characterize the vertical distribution of contaminants, head, and hydraulic properties in open-borehole wells as part of an ongoing investigation of ground-water contamination at U.S. Air Force Plant 6 (AFP6) in Marietta, Georgia. To better understand contaminant fate and transport in a crystalline bedrock setting and to support remedial activities at AFP6, numerous wells have been constructed that include long open-hole intervals in the crystalline bedrock. These wells can include several discontinuities that produce water, which may contain contaminants. Because of the complexity of ground-water flow and contaminant movement in the crystalline bedrock, it is important to characterize the hydraulic and water-quality characteristics of discrete intervals in these wells. The straddle packer facilitates ground-water sampling and hydraulic testing of discrete intervals, and delivery of fluids including tracer suites and remedial agents into these discontinuities. The straddle packer consists of two inflatable packers, a dual-pump system, a pressure-sensing system, and an aqueous injection system. Tests were conducted to assess the accuracy of the pressure-sensing systems, and water samples were collected for analysis of volatile organic compound (VOCs) concentrations. Pressure-transducer readings matched computed water-column height, with a coefficient of determination of greater than 0.99. The straddle packer incorporates both an air-driven piston pump and a variable-frequency, electronic, submersible pump. Only slight differences were observed between VOC concentrations in samples collected using the two different types of sampling pumps during two sampling events in July and August 2005. A test conducted to assess the effect of stagnation on VOC concentrations in water trapped in the system's pump-tubing reel showed that concentrations were not affected. A comparison was conducted

  11. Comprehensive study of electronic polarizability and band gap of B2O3–Bi2O3–ZnO–SiO2 glass network

    Directory of Open Access Journals (Sweden)

    Iskandar Shahrim Mustafa

    2017-10-01

    Full Text Available Quaternary glasses were successfully fabricated using melt quenching technique based on the chemical compound composition (xBi2O3–(0.5−x ZnO–(0.2B2O3–(0.3SiO2, where (x=0.1, 0.2, 0.3, 0.4, 0.45 mole. The sources of SiO2 was produced from rice husk ash (RHA at 99.36% of SiO2. The Urbach energy was increased from 0.16eV to the 0.29eV as the mole of Bi2O3 increased in the glass structure. The indirect energy band gap is indicated in decrement pattern with 3.15eV towards 2.51eV. The results of Urbach energy and band gap energy that were obtained are due to the increment of Bi3+ ion in the glass network. The refractive indexes for the prepared glasses were evaluated at 2.36 to 2.54 based on the Lorentz–Lorentz formulation which correlated to the energy band gap. The calculated of molar polarizability, electronic polarizability and optical basicity exemplify fine complement to the Bi2O3 addition in the glass network. The glass sample was indicated in amorphous state.

  12. Size dependence of the polarizability and Haynes rule for an exciton bound to an ionized donor in a single spherical quantum dot

    Energy Technology Data Exchange (ETDEWEB)

    Feddi, E., E-mail: e.feddi@um5s.net.ma; Zouitine, A. [Université Mohamed V Souissi, Ecole Normale Supérieure de l' Enseignement Technique (ENSET), Rabat (Morocco); Oukerroum, A.; Zazoui, M. [Laboratory of Condensed Matter, Faculty of Sciences and Techniques, University of Hassan II-Mohammedia, B.P. 146, 20800 Mohammedia (Morocco); Dujardin, F. [LCP-A2MC, Université de Lorraine, ICPM, 1 Bd Arago, 57070 Metz (France); Assaid, E. [Laboratoire d' Électronique et Optique des Nanostructures de Semiconducteurs, Faculté des Sciences, B. P. 20, El Jadida (Morocco)

    2015-02-14

    We study the effect of an external electric field on an exciton bound to an ionized donor (D{sup +}, X) confined in a spherical quantum dot using a perturbative-variational method where the wave function and energy are developed in series of powers of the electric field strength. After testing this new approach in the determination of the band gap for some semiconductor materials, we generalize it to the case of (D{sup +}, X) in the presence of the electric field and for several materials ZnO, PbSe, and InAs, with significant values of the mass ratio. Three interesting results can be deduced: First, we show that the present method allows to determine the ground state energy in the presence of a weak electric field in a simple way (E = E{sub 0} − αf{sup 2}) using the energy without electric field E{sub 0} and the polarizability α. The second point is that our theoretical predictions show that the polarizability of (D{sup +}, X) varies proportionally to R{sup 3.5} and follows an ordering α{sub D{sup 0}}<α{sub X}<α{sub (D{sup +},X)}. The last point to highlight is that the Haynes rule remains valid even in the presence of a weak electric field.

  13. C6 Coefficients and Dipole Polarizabilities for All Atoms and Many Ions in Rows 1-6 of the Periodic Table.

    Science.gov (United States)

    Gould, Tim; Bučko, Tomáš

    2016-08-09

    Using time-dependent density functional theory (TDDFT) with exchange kernels, we calculate and test imaginary frequency-dependent dipole polarizabilities for all atoms and many ions in rows 1-6 of the periodic table. These are then integrated over frequency to produce C6 coefficients. Results are presented under different models: straight TDDFT calculations using two different kernels; "benchmark" TDDFT calculations corrected by more accurate quantum chemical and experimental data; and "benchmark" TDDFT with frozen orbital anions. Parametrizations are presented for 411+ atoms and ions, allowing results to be easily used by other researchers. A curious relationship, C6,XY ∝ [αX(0)αY(0)](0.73), is found between C6 coefficients and static polarizabilities α(0). The relationship C6,XY = 2C6,XC6,Y/[(αX/αY)C6,Y + (αY/αX)C6,X] is tested and found to work well (30% errors) in a small fraction of cases.

  14. Dynamics Change of Honghu Lake's Water Surface Area and Its Driving Force Analysis Based on Remote Sensing Technique and TOPMODEL model

    International Nuclear Information System (INIS)

    Wen, X; Cao, B; Shen, S; Hu, D; Tang, X

    2014-01-01

    Honghu Lake is the largest freshwater lake in the Hubei Province of China. This paper introduces a remote sensing approach to monitor the lake's water surface area dynamics over the last 40 years by using multi-temporal remote sensing imagery including Landsat and HJ-1. Meanwhile, the daily precipitation and evaporation data provided by Honghu meteorological station since 1970s were also collected and used to analyze the influence of climate change factors. The typical situation for precipitation was selected as an input into the TOPMODEL model to simulate the hydrological process in Honghu Lake. The simulation result with the water surface area extracted from remote sensing imagery was analyzed. This experiment shows the precipitation and timing of precipitation effects changes in the lake with remote sensing data and it showed the potential of using TOPMODEL model to analyze the combined hydrological process in Honghu Lake

  15. Numerical Study of Developing Laminar Forced Convection Flow of Water/CuO Nanofluid in a Circular Tube with a 180 Degrees Curve

    OpenAIRE

    Hamed K. Arzani; Hamid K. Arzani; S.N. Kazi; A. Badarudin

    2016-01-01

    Numerical investigation into convective heat transfer of CuO-Water based nanofluid in a pipe with return bend under laminar flow conditions has been done. The impacts of Reynolds number and the volume concentration of nanoparticles on the flow and the convective heat transfer behaviour are investigated. The results indicate that the increase in Reynolds number leads to the enhancement of average Nusselt number, and the increase in specific heat in the presence of the nanofluid results in impr...

  16. Validation of a simulation method for forced circulation type of solar domestic hot water heating systems; Kyosei junkangata taiyonetsu kyuto system simulation hoho no kensho

    Energy Technology Data Exchange (ETDEWEB)

    Sato, M.; Udagawa, M. [Kogakuin University, Tokyo (Japan); Matsumoto, T. [Yazaki Corp., Tokyo (Japan)

    1996-10-27

    Simulation of solar hot water systems using element model was conducted, in which computation of the convergence of apparatus characteristic values was performed every hour. For each apparatus, the outlet temperature was made a function of the inlet temperature on the basis of the heat balance, from which a simultaneous equation was derived and then solved for the determination of the outlet temperature for the computation of the quantity of heat collected by each apparatus. The actually measured system comprises a planar solar collector, heat storage tank, and heat collector piping. The measurement involved a direct heat collecting system with the medium running from the heat storage tank bottom layer, through the solar collector, and then back to the heat storage tank third layer, and an indirect heat collector system with a heat exchanger provided at the heat storage tank bottom layer. There was no substantial difference between the direct type and the indirect type with respect to the solar collector inlet and outlet temperatures, quantity of heat collected, and the fluctuation in heat storage tank inside temperature distribution relative to time. Difference occurred between the two in tank water temperature distribution, however, when water was extracted in great volume at a time. The quantity of the heat collected by each of the two and the daily integration of the same differed but a little from computed values. 4 refs., 6 figs., 4 tabs.

  17. 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.

  18. Polarizable Density Embedding

    DEFF Research Database (Denmark)

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

    2017-01-01

    and diffuse basis sets that are otherwise questionable-due to electron spill-out effects-in standard embedding models. Based on our analysis, we find the PDE model to be robust and much more systematic than less sophisticated focused embedding models, and thus outline the PDE model as a very efficient...

  19. Spin polarizability of hyperons

    Indian Academy of Sciences (India)

    2014-11-04

    Nov 4, 2014 ... baryon system will have three terms of order p, the loop contribution of order p2, p3 and also counterterms of order p2 and p3. Hence, complete one-loop diagram to order O(p3) involves one insertion from L(1). φN and tree-level diagrams. In HBChPT, the amplitude for. Pramana – J. Phys., Vol. 83, No. 5 ...

  20. A modelling study of the influence of anomalous wind forcing over the Barents Sea on the Atlantic water flow to the Arctic Ocean in the period 1979-2004

    Science.gov (United States)

    Marciniak, Jakub; Schlichtholz, Pawel; Maslowski, Wieslaw

    2016-04-01

    Arctic climate system is influenced by oceanic heat transport with the Atlantic water (AW) streaming towards the Arctic Ocean in two branches, through the deep Fram Strait and the shallow Barents Sea. In Fram Strait, the AW submerges below the Polar surface water and then flows cyclonically along the margin of the Arctic Ocean as a subsurface water mass in the Arctic Slope Current. In contrast to the Fram Strait branch, which is the major source of heat for the Arctic Ocean, most of the heat influx to the Barents Sea through the Barents Sea opening (BSO) is passed to the atmosphere. Only cold remnants of AW outflow to the Arctic Ocean through the northeastern gate of the Barents Sea. Some AW entering the Barents Sea recirculates westward, contributing to an outflow from the Barents Sea through the BSO along the shelf slope south of Bear Island, in the Bear Island Slope Current. Even though the two-branched AW flow toward the Arctic Ocean has been known for more than a century, little is known about co-variability of heat fluxes in the two branches, its mechanisms and climatic implications. Recent studies indicate that the Bear Island Slope Current may play a role in this co-variability. Here, co-variability of the flow through the BSO and Fram Strait is investigated using a pan-Arctic coupled ice-ocean hindcast model run for the period 1979-2004 and forced with daily atmospheric data from the ECMWF. Significant wintertime co-variability between the volume transport in the Bear Island and Arctic slope currents and its link to wind forcing over the Barents Sea is confirmed. It is found that the volume transports in these currents are, however, not correlated in the annual mean and that the wintertime co-variability of these currents has no immediate effect on either the net heat flux through the BSO or the net heat flux divergence in the Barents Sea. It is shown that the main climatic effect of wind forcing over the northern Barents Sea shelf is to induce temperature