Monte Carlo thermodynamic and structural properties of the TIP4P water model: dependence on the computational conditions

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João Manuel Marques Cordeiro

1998-11-01

Full Text Available Classical Monte Carlo simulations were carried out on the NPT ensemble at 25°C and 1 atm, aiming to investigate the ability of the TIP4P water model [Jorgensen, Chandrasekhar, Madura, Impey and Klein; J. Chem. Phys., 79 (1983 926] to reproduce the newest structural picture of liquid water. The results were compared with recent neutron diffraction data [Soper; Bruni and Ricci; J. Chem. Phys., 106 (1997 247]. The influence of the computational conditions on the thermodynamic and structural results obtained with this model was also analyzed. The findings were compared with the original ones from Jorgensen et al [above-cited reference plus Mol. Phys., 56 (1985 1381]. It is notice that the thermodynamic results are dependent on the boundary conditions used, whereas the usual radial distribution functions g(O/O(r and g(O/H(r do not depend on them.

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

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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](-).

Atomic polarizability in negative-ion photodetachment

International Nuclear Information System (INIS)

Watanabe, S.; Greene, C.H.

1980-01-01

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

Water structure as a function of temperature from X-ray scatteringexperiments and ab initio molecular dynamics

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Hura, Greg; Russo, Daniela; Glaeser, Robert M.; Head-Gordon,Teresa; Krack, Matthias; Parrinello, Michele

2003-03-01

We present high-quality X-ray scattering experiments on pure water taken over a temperature range of 2 to 77 C using a synchrotron beam line at the advanced light source (ALS) at Lawrence Berkeley National Laboratory. The ALS X-ray scattering intensities are qualitatively different in trend of maximum intensity over this temperature range compared to older X-ray experiments. While the common procedure is to report both the intensity curve and radial distribution function(s), the proper extraction of the real-space pair correlation functions from the experimental scattering is very difficult due to uncertainty introduced in the experimental corrections, the proper weighting of OO, OH, and HH contributions, and numerical problems of Fourier transforming truncated data in Q-space. Instead, we consider the direct calculation of X-ray scattering spectra using electron densities derived from density functional theory based on real-space configurations generated with classical water models. The simulation of the experimental intensity is therefore definitive for determining radial distribution functions over a smaller Q-range. We find that the TIP4P, TIP5P and polarizable TIP4P-Pol2 water models, with DFT-LDA densities, show very good agreement with the experimental intensities, and TIP4P-Pol2 in particular shows quantitative agreement over the full temperature range. The resulting radial distribution functions from TIP4P-Pol2 provide the current best benchmarks for real-space water structure over the biologically relevant temperature range studied here.

Water structure as a function of temperature from X-ray scattering experiments and ab initio molecular dynamics

International Nuclear Information System (INIS)

Hura, Greg; Russo, Daniela; Glaeser, Robert M.; Head-Gordon, Teresa; Krack, Matthias; Parrinello, Michele

2003-01-01

We present high-quality X-ray scattering experiments on pure water taken over a temperature range of 2 to 77 C using a synchrotron beam line at the advanced light source (ALS) at Lawrence Berkeley National Laboratory. The ALS X-ray scattering intensities are qualitatively different in trend of maximum intensity over this temperature range compared to older X-ray experiments. While the common procedure is to report both the intensity curve and radial distribution function(s), the proper extraction of the real-space pair correlation functions from the experimental scattering is very difficult due to uncertainty introduced in the experimental corrections, the proper weighting of OO, OH, and HH contributions, and numerical problems of Fourier transforming truncated data in Q-space. Instead, we consider the direct calculation of X-ray scattering spectra using electron densities derived from density functional theory based on real-space configurations generated with classical water models. The simulation of the experimental intensity is therefore definitive for determining radial distribution functions over a smaller Q-range. We find that the TIP4P, TIP5P and polarizable TIP4P-Pol2 water models, with DFT-LDA densities, show very good agreement with the experimental intensities, and TIP4P-Pol2 in particular shows quantitative agreement over the full temperature range. The resulting radial distribution functions from TIP4P-Pol2 provide the current best benchmarks for real-space water structure over the biologically relevant temperature range studied here

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.

Heating- and pressure-induced transformations in amorphous and hexagonal ice: A computer simulation study using the TIP4P/2005 model

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Engstler, Justin; Giovambattista, Nicolas

2017-08-01

We characterize the phase behavior of glassy water by performing extensive out-of-equilibrium molecular dynamics simulations using the TIP4P/2005 water model. Specifically, we study (i) the pressure-induced transformations between low-density (LDA) and high-density amorphous ice (HDA), (ii) the pressure-induced amorphization (PIA) of hexagonal ice (Ih), (iii) the heating-induced LDA-to-HDA transformation at high pressures, (iv) the heating-induced HDA-to-LDA transformation at low and negative pressures, (v) the glass transition temperatures of LDA and HDA as a function of pressure, and (vi) the limit of stability of LDA upon isobaric heating and isothermal decompression (at negative pressures). These transformations are studied systematically, over a wide range of temperatures and pressures, allowing us to construct a P-T phase diagram for glassy TIP4P/2005 water. Our results are in qualitative agreement with experimental observations and with the P-T phase diagram obtained for glassy ST2 water that exhibits a liquid-liquid phase transition and critical point. We also discuss the mechanism for PIA of ice Ih and show that this is a two-step process where first, the hydrogen-bond network (HBN) is distorted and then the HBN abruptly collapses. Remarkably, the collapse of the HB in ice Ih occurs when the average molecular orientations order, a measure of the tetrahedrality of the HBN, is of the same order as in LDA, suggesting a common mechanism for the LDA-to-HDA and Ih-to-HDA transformations.

Revised Parameters for the AMOEBA Polarizable Atomic Multipole Water Model

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

2016-01-01

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

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.

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

Adaptive resolution simulation of polarizable supramolecular coarse-grained water models

International Nuclear Information System (INIS)

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

2015-01-01

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

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

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

1998-08-01

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

Polarizabilities and hyperpolarizabilities for the atoms Al, Si, P, S, Cl, and Ar: Coupled cluster calculations.

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Lupinetti, Concetta; Thakkar, Ajit J

2005-01-22

Accurate static dipole polarizabilities and hyperpolarizabilities are calculated for the ground states of the Al, Si, P, S, Cl, and Ar atoms. The finite-field computations use energies obtained with various ab initio methods including Moller-Plesset perturbation theory and the coupled cluster approach. Excellent agreement with experiment is found for argon. The experimental alpha for Al is likely to be in error. Only limited comparisons are possible for the other atoms because hyperpolarizabilities have not been reported previously for most of these atoms. Our recommended values of the mean dipole polarizability (in the order Al-Ar) are alpha/e(2)a(0) (2)E(h) (-1)=57.74, 37.17, 24.93, 19.37, 14.57, and 11.085 with an error estimate of +/-0.5%. The recommended values of the mean second dipole hyperpolarizability (in the order Al-Ar) are gamma/e(4)a(0) (4)E(h) (-3)=2.02 x 10(5), 4.31 x 10(4), 1.14 x 10(4), 6.51 x 10(3), 2.73 x 10(3), and 1.18 x 10(3) with an error estimate of +/-2%. Our recommended polarizability anisotropy values are Deltaalpha/e(2)a(0) (2)E(h) (-1)=-25.60, 8.41, -3.63, and 1.71 for Al, Si, S, and Cl respectively, with an error estimate of +/-1%. The recommended hyperpolarizability anisotropies are Deltagamma/e(4)a(0) (4)E(h) (-3)=-3.88 x 10(5), 4.16 x 10(4), -7.00 x 10(3), and 1.65 x 10(3) for Al, Si, S, and Cl, respectively, with an error estimate of +/-4%. (c) 2005 American Institute of Physics.

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

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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.

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

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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.

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

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

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Kumar, Narendra; Seminario, Jorge M

2015-01-29

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

Measurement of molecular polarizability on Rayleigh light scattering

International Nuclear Information System (INIS)

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

1994-01-01

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

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

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

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

Pion electromagnetic polarizabilities and quarks

International Nuclear Information System (INIS)

Llanta, E.; Tarrach, R.

1980-01-01

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

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

Directory of Open Access Journals (Sweden)

Humberto J. Soscun Machado

2000-03-01

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

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

A Four-Site Molecular Model for Simulations of Liquid Methanol and Water-Methanol Mixtures: MeOH-4P.

Science.gov (United States)

Martínez-Jiménez, Manuel; Saint-Martin, Humberto

2018-04-17

In this work, we present a new four-site potential for methanol, MeOH-4P, fitted to reproduce the dielectric constant ε, the surface tension γ s , and the liquid density ρ of the pure liquid at T = 298.15 K and p = 1 bar. The partial charges on each site were taken from the OPLS/2016 model with the only difference of putting the negative charge on the fourth site ( M) instead of on the O atom, as done in four-site water models. The original Lennard-Jones (LJ) parameters of OPLS/2016 for the methyl moiety (Me) were modified for the fitting of ρ and γ s , whereas the parameters of the TIP4P-FB water model were used for the O atom without change. Taking into account the energetic cost of the enhanced dipole relative to the isolated molecule, the results from simulations with this model showed good agreement with experiments for ρ, α p , κ T , C p , and Δ H v- l . Also, the temperature dependence of γ s and ε is satisfactory in the interval between 260 and 360 K, and the critical point description is similar to that of OPLS/2016. It is shown that orientational correlations, described by the Kirkwood factor G k , play a prominent role in the appropriate description of dielectric constants in existing models; unfortunately, the enhancement of the dipole moment produced a low diffusion coefficient D MeOH ; thus, a compromise was required between a good reproduction of ε and an acceptable D MeOH . The use of a fourth site resulted in a significant improvement for water-methanol mixtures described with TIP4P-FB and MeOH-4P, respectively, but required the modification of the LJ geometric combination rule to allow a good description of the methanol molar-fraction dependence of ρ, ε, and methanol (water) diffusion coefficients D MeOH ( D H 2 O ) and excess volume of mixing Δ V mix in the entire range of composition. The resulting free energy of hydration Δ G hyd shows excellent agreement with experiments in the interval between 280 and 360 K.

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.

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

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.

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...

The polarizability of diatomic helium. Ph.D. Thesis

Science.gov (United States)

Fortune, P. J.

1974-01-01

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

Electric dipole polarizability from first principles calculations

International Nuclear Information System (INIS)

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

2016-01-01

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

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

DEFF Research Database (Denmark)

Gan, Shiyu; Zhou, Min; Zhang, Jingdong

2013-01-01

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

Phacoemulsification tip vacuum pressure: Comparison of 4 devices.

Science.gov (United States)

Payne, Marielle; Georgescu, Dan; Waite, Aaron N; Olson, Randall J

2006-08-01

To determine the vacuum pressure generated by 4 phacoemulsification devices measured at the phacoemulsification tip. University ophthalmology department. The effective vacuum pressures generated by the Sovereign (AMO), Millennium (Bausch & Lomb), Legacy AdvanTec (Alcon Laboratories), and Infiniti (Alcon Laboratories) phacoemulsification machines were measured with a device that isolated the phacoemulsification tip in a chamber connected to a pressure gauge. The 4 machines were tested at multiple vacuum limit settings, and the values were recorded after the foot pedal was fully depressed and the pressure had stabilized. The AdvanTec and Infiniti machines were tested with and without occlusion of the Aspiration Bypass System (ABS) side port (Alcon Laboratories). The Millennium machine was tested using venturi and peristaltic pumps. The machines generated pressures close to the expected at maximum vacuum settings between 100 mm Hg and 500 mm Hg with few intermachine variations. There was no significant difference between pressures generated using 19- or 20-gauge tips (Millennium and Sovereign). The addition of an ABS side port decreased vacuum by a mean of 12.1% (P < .0001). Although there were some variations in vacuum pressures among phacoemulsification machines, particularly when an aspiration bypass tip was used, these discrepancies are probably not clinically significant.

Physiological effects of the form of nitrogen on corn root tips: a 31P nuclear magnetic resonance study

International Nuclear Information System (INIS)

Andrade, F.H.; Anderson, I.C.

1986-01-01

Physiological effects of different N forms (NO − 3 , NH + 4 , or a combination of both) on corn (Zea mays L.) root tips and leaves were studied by following 31 P signals with a nuclear magnetic resonance spectrometer. With root tips, both cytoplasmic and vacuolar pH could be measured, whereas with leaves, only vacuolar pH could be determined. The N treatments did not affect the cytoplasmic pH of corn root tips in contrast to proposals of previous workers. Leaf vacuolar pH was higher and root tip vacuolar pH lower with NO − 3 than with NH + 4 . Under anaerobic conditions, cytoplasmic pH was reduced because of lactic acid fermentation. Nitrate, an electron acceptor, delayed the acidification of the cytoplasm compartment because it represents an alternative way to reoxidize NADH. In conclusion, for the conditions of these experiments, the pH of the cytoplasm of corn root tips was not modified by the form of N absorbed; however, the pH of this compartment was affected by the form of N presented during development anaerobiosi. (author)

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.

An Estimation of Hybrid Quantum Mechanical Molecular Mechanical Polarization Energies for Small Molecules Using Polarizable Force-Field Approaches.

Science.gov (United States)

Huang, Jing; Mei, Ye; König, Gerhard; Simmonett, Andrew C; Pickard, Frank C; Wu, Qin; Wang, Lee-Ping; MacKerell, Alexander D; Brooks, Bernard R; Shao, Yihan

2017-02-14

In this work, we report two polarizable molecular mechanics (polMM) force field models for estimating the polarization energy in hybrid quantum mechanical molecular mechanical (QM/MM) calculations. These two models, named the potential of atomic charges (PAC) and potential of atomic dipoles (PAD), are formulated from the ab initio quantum mechanical (QM) response kernels for the prediction of the QM density response to an external molecular mechanical (MM) environment (as described by external point charges). The PAC model is similar to fluctuating charge (FQ) models because the energy depends on external electrostatic potential values at QM atomic sites; the PAD energy depends on external electrostatic field values at QM atomic sites, resembling induced dipole (ID) models. To demonstrate their uses, we apply the PAC and PAD models to 12 small molecules, which are solvated by TIP3P water. The PAC model reproduces the QM/MM polarization energy with a R 2 value of 0.71 for aniline (in 10,000 TIP3P water configurations) and 0.87 or higher for other 11 solute molecules, while the PAD model has a much better performance with R 2 values of 0.98 or higher. The PAC model reproduces reference QM/MM hydration free energies for 12 solute molecules with a RMSD of 0.59 kcal/mol. The PAD model is even more accurate, with a much smaller RMSD of 0.12 kcal/mol, with respect to the reference. This suggests that polarization effects, including both local charge distortion and intramolecular charge transfer, can be well captured by induced dipole type models with proper parametrization.

Spin polarizability of hyperons

Indian Academy of Sciences (India)

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

Static polarizabilities of dielectric nanoclusters

International Nuclear Information System (INIS)

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

2005-01-01

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

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

OpenAIRE

Savelyev, Alexey; MacKerell, Alexander D.

2014-01-01

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

Quasi-free Compton scattering and the polarizabilities of the neutron

International Nuclear Information System (INIS)

Kossert, K.; Camen, M.; Wissmann, F.; Schumacher, M.; Seitz, B.; Ahrens, J.; Arends, H.J.; Beck, R.; Caselotti, G.; Jahn, O.; Jennewein, P.; Olmos de Leon, V.; Annand, J.R.M.; McGeorge, J.C.; Rosner, G.; Grabmayr, P.; Natter, A.; Levchuk, M.I.; L'vov, A.I.; Petrun'kin, V.A.; Smend, F.; Thomas, A.; Weihofen, W.; Zapadtka, F.

2003-01-01

Differential cross-sections for quasi-free Compton scattering from the proton and neutron bound in the deuteron have been measured using the Glasgow/Mainz photon tagging spectrometer at the Mainz MAMI accelerator together with the Mainz 48cm diameter x 64cm NaI(Tl) photon detector and the Goettingen SENECA recoil detector. The data cover photon energies ranging from 200MeV to 400MeV at θ LAB γ =136.2 . Liquid deuterium and hydrogen targets allowed direct comparison of free and quasi-free scattering from the proton. The neutron detection efficiency of the SENECA detector was measured via the reaction p(γ,π + n). The ''free'' proton Compton scattering cross-sections extracted from the bound proton data are in reasonable agreement with those for the free proton which gives confidence in the method to extract the differential cross-section for free scattering from quasi-free data. Differential cross-sections on the free neutron have been extracted and the difference of the electromagnetic polarizabilities of the neutron has been determined to be α n -β n =9.8±3.6(stat) +2.1 -1.1 (syst)±2.2(model) in units of 10 -4 fm 3 . In combination with the polarizability sum α n +β n =15.2±0.5 deduced from photoabsorption data, the neutron electric and magnetic polarizabilities, α n =12.5±1.8(stat) + 1 .1 -0.6 (syst)±1.1(model) and β n =2.7±1.8(stat) +0.6 -1.1 (syst)±1.1(model) are obtained. The backward spin polarizability of the neutron was determined to be γ (n) π =(58.6±4.0) x 10 -4 fm 4 . (orig.)

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

International Nuclear Information System (INIS)

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

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

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

PIXE analysis of mineral composition of alfalfa root-tip exposed to low pH or aluminum stress condition

International Nuclear Information System (INIS)

Yokota, Satoshi; Mae, Tadahiko; Ojima, Kunihiko; Ishii, Keizo.

1994-01-01

PIXE analysis was applied to study alteration of mineral composition (Al, P, K, and Cl) of alfalfa root-tip exposed to low pH or aluminum stress. These minerals were detectable using one or two pieces of root-tips. Short-term (within 4 h) decreases in K/P and Cl/P ratios were observed under low pH and aluminum stress conditions. However, degree of the decrease was not same. Differences in toxic effects of low pH and Al on the root-tip of alfalfa are discussed. (author)

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

International Nuclear Information System (INIS)

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

1987-01-01

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

Collision-induced polarizabilities of inert gas atoms

International Nuclear Information System (INIS)

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

1978-01-01

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

Shining light on polarizable dark particles

Energy Technology Data Exchange (ETDEWEB)

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

2017-04-14

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

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

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...

Control of the Water Transport Activity of Barley HvTIP3;1 Specifically Expressed in Seeds.

Science.gov (United States)

Utsugi, Shigeko; Shibasaka, Mineo; Maekawa, Masahiko; Katsuhara, Maki

2015-09-01

Tonoplast intrinsic proteins (TIPs) are involved in the transport and storage of water, and control intracellular osmotic pressure by transporting material related to the water potential of cells. In the present study, we focused on HvTIP3;1 during the periods of seed development and desiccation in barley. HvTIP3;1 was specifically expressed in seeds. An immunochemical analysis showed that HvTIP3;1 strongly accumulated in the aleurone layers and outer layers of barley seeds. The water transport activities of HvTIP3;1 and HvTIP1;2, which also accumulated in seeds, were measured in the heterologous expression system of Xenopus oocytes. When they were expressed individually, HvTIP1;2 transported water, whereas HvTIP3;1 did not. However, HvTIP3;1 exhibited water transport activity when co-expressed with HvTIP1;2 in oocytes, and this activity was higher than when HvTIP1;2 was expressed alone. This is the first report to demonstrate that the water permeability of a TIP aquaporin was activated when co-expressed with another TIP. The split-yellow fluorescent protein (YFP) system in onion cells revealed that HvTIP3;1 interacted with HvTIP1;2 to form a heterotetramer in plants. These results suggest that HvTIP3;1 functions as an active water channel to regulate water movement through tissues during the periods of seed development and desiccation. © The Author 2015. Published by Oxford University Press on behalf of Japanese Society of Plant Physiologists. All rights reserved. For permissions, please email: journals.permissions@oup.com.

Simulating liquid water for determining its structural and transport properties

International Nuclear Information System (INIS)

Arismendi-Arrieta, Daniel; Medina, Juan S.; Fanourgakis, George S.; Prosmiti, Rita; Delgado-Barrio, Gerardo

2014-01-01

Molecular dynamics simulations are carried out for calculating structural and transport properties of pure liquid water, such as radial distribution functions and self-diffusion and viscosity coefficients, respectively. We employed reparameterized versions of the ab initio water potential by Niesar, Clementi and Corongiu (NCC). In order to investigate the role of the electrostatic contribution, the partial charges of the NCC model are adjusted so that to reproduce the dipole moment values of the SPC/E, SPC/Fw and TIP4P/2005 water models. The single and collective transport coefficients are obtained by employing the Green–Kubo relations at various temperatures. Additionally, in order to overcome convergence difficulties arising from the long correlation times of the stress-tensor autocorrelation functions, a previously reported fitting scheme was employed. The present results indicate that there is a significant relationship between the dipole moment value of the model, and the calculated transport coefficients. We found that by adjusting the molecular dipole moment of the NCC to the value of the TIP4P/2005, the obtained values for the self-diffusion and viscosity coefficients are in better agreement with experiment, compared to the values obtained with the original NCC model. Even though the predictions of the present model exhibits an overall correct behavior, we conclude that further improvements are still required. In order to achieve that, a careful reparameterization of the repulsion–dispersion terms of the potential model is proposed. Also, the effect of the inclusion of many-body effects such as polarizability, should also be investigated. - Highlights: ► Transport properties of liquid water are important in bio-simulations. ► Self-diffusion coefficient, shear and bulk viscosities calculations from NVE molecular dynamics simulations. ► Their comparison with experimental data provides information on intermolecular forces, and serve to develop water

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

A surprisingly simple correlation between the classical and quantum structural networks in liquid water

Science.gov (United States)

Hamm, Peter; Fanourgakis, George S.; Xantheas, Sotiris S.

2017-08-01

Nuclear quantum effects in liquid water have profound implications for several of its macroscopic properties related to the structure, dynamics, spectroscopy, and transport. Although several of water's macroscopic properties can be reproduced by classical descriptions of the nuclei using interaction potentials effectively parameterized for a narrow range of its phase diagram, a proper account of the nuclear quantum effects is required to ensure that the underlying molecular interactions are transferable across a wide temperature range covering different regions of that diagram. When performing an analysis of the hydrogen-bonded structural networks in liquid water resulting from the classical (class) and quantum (qm) descriptions of the nuclei with two interaction potentials that are at the two opposite ends of the range in describing quantum effects, namely the flexible, pair-wise additive q-TIP4P/F, and the flexible, polarizable TTM3-F, we found that the (class) and (qm) results can be superimposed over the temperature range T = 250-350 K using a surprisingly simple, linear scaling of the two temperatures according to T(qm) = α T(class) + ΔT, where α = 0.99 and ΔT = -6 K for q-TIP4P/F and α = 1.24 and ΔT = -64 K for TTM3-F. This simple relationship suggests that the structural networks resulting from the quantum and classical treatment of the nuclei with those two very different interaction potentials are essentially similar to each other over this extended temperature range once a model-dependent linear temperature scaling law is applied.

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.

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.

Polarizability of Fluid Droplets and the Kerr Effect on Microemulsions

CERN Document Server

Lisy, V

2001-01-01

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

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

Science.gov (United States)

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

2013-11-21

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

Ablation characteristics of boding liver according to cool-tip temperature of RFA equipment

Energy Technology Data Exchange (ETDEWEB)

Choi, Young Jae [Dept. of Radiology, Seoul National University Hospital, Seoul (Korea, Republic of); Kim, Jeong Koo [Dept. of Radiological Science, Hanseo University, Seosan (Korea, Republic of)

2015-06-15

This study confirmed the correlation between the change of the cooling water in internal cooling system and the size of the ablation site of bovine liver in RF heat treatment equipment. The bovine liver was resection with 4 x 4 x 4 cm{sup 3} in 2 cm cool-tip and with 6 x 6 x 6 cm{sup 3} in 3 cm cool-tip for the experiments. Area and perimeter of the ablation site for bovine liver were measured by Freehand techniques of MRI. It showed area and perimeter decreased during cool-tip temperature rises 6 and 12 minutes ablation using a 2 cm and 3 cm cool-tip. The correlation of cool-tip temperature and area and perimeter was statistically significant the result are shown (p=.000). The measurements of area and perimeter were more accurate with MRI in actual measurements and MRI for ablation range. The statistical results using Paired sample T-test was also significant (p=.038). The ablation range of bovine liver decreased according as cooling water temperature increases in RF heat treatment equipment for reason of carbonization occurred due to does not accurately pass the RF energy. Therefore, it is considered the effect of RF heat treatment would be increased if the temperature of the cooling water consistently maintain the low temperature in order to reduce the generation of carbide at RF heat treatment and RF energy is delivered accurately.

Ablation characteristics of boding liver according to cool-tip temperature of RFA equipment

International Nuclear Information System (INIS)

Choi, Young Jae; Kim, Jeong Koo

2015-01-01

This study confirmed the correlation between the change of the cooling water in internal cooling system and the size of the ablation site of bovine liver in RF heat treatment equipment. The bovine liver was resection with 4 x 4 x 4 cm"3 in 2 cm cool-tip and with 6 x 6 x 6 cm"3 in 3 cm cool-tip for the experiments. Area and perimeter of the ablation site for bovine liver were measured by Freehand techniques of MRI. It showed area and perimeter decreased during cool-tip temperature rises 6 and 12 minutes ablation using a 2 cm and 3 cm cool-tip. The correlation of cool-tip temperature and area and perimeter was statistically significant the result are shown (p=.000). The measurements of area and perimeter were more accurate with MRI in actual measurements and MRI for ablation range. The statistical results using Paired sample T-test was also significant (p=.038). The ablation range of bovine liver decreased according as cooling water temperature increases in RF heat treatment equipment for reason of carbonization occurred due to does not accurately pass the RF energy. Therefore, it is considered the effect of RF heat treatment would be increased if the temperature of the cooling water consistently maintain the low temperature in order to reduce the generation of carbide at RF heat treatment and RF energy is delivered accurately

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.

Accuracy limit of rigid 3-point water models

Science.gov (United States)

Izadi, Saeed; Onufriev, Alexey V.

2016-08-01

Classical 3-point rigid water models are most widely used due to their computational efficiency. Recently, we introduced a new approach to constructing classical rigid water models [S. Izadi et al., J. Phys. Chem. Lett. 5, 3863 (2014)], which permits a virtually exhaustive search for globally optimal model parameters in the sub-space that is most relevant to the electrostatic properties of the water molecule in liquid phase. Here we apply the approach to develop a 3-point Optimal Point Charge (OPC3) water model. OPC3 is significantly more accurate than the commonly used water models of same class (TIP3P and SPCE) in reproducing a comprehensive set of liquid bulk properties, over a wide range of temperatures. Beyond bulk properties, we show that OPC3 predicts the intrinsic charge hydration asymmetry (CHA) of water — a characteristic dependence of hydration free energy on the sign of the solute charge — in very close agreement with experiment. Two other recent 3-point rigid water models, TIP3PFB and H2ODC, each developed by its own, completely different optimization method, approach the global accuracy optimum represented by OPC3 in both the parameter space and accuracy of bulk properties. Thus, we argue that an accuracy limit of practical 3-point rigid non-polarizable models has effectively been reached; remaining accuracy issues are discussed.

Electrochemical and safety characteristics of TiP2O7–graphene nanocomposite anode for rechargeable lithium-ion batteries

International Nuclear Information System (INIS)

Rai, Alok Kumar; Gim, Jihyeon; Song, Jinju; Mathew, Vinod; Anh, Ly Tuan; Kim, Jaekook

2012-01-01

This paper reports a co-precipitation synthesis of TiP 2 O 7 –graphene (10 wt%) nanocomposite and pure TiP 2 O 7 nanoparticles for the use as an advanced anode material for high performance lithium-ion batteries. The structure and morphology of the compounds are characterized by powder X-ray diffraction, field-emission scanning electron microscopy and field-emission transmission electron microscopy techniques. The electrochemical performances were evaluated in coin type Li-ion test cells. This TiP 2 O 7 –graphene nanocomposite displayed superior Li-ion battery performance with a large reversible capacity, excellent cyclic performance and good rate capability at a current density of 0.1 mA cm −2 . At an elevated current density of 6.4 mA cm −2 , the nanocomposite anode delivered a capacity of 98.4 mAh g −1 , which is much higher than that of pure TiP 2 O 7 (0.56 mAh g −1 ). The impressive electrochemical performance of the nanocomposite was ascribed to the synergistic effect of the high surface area nanoparticles in conjunction with the good electronic conductivity of graphene. The graphene nanosheets not only provide an electronically conducting network, but also tend to prevent the aggregation of the high surface area TiP 2 O 7 nanoparticles. Further, the graphene nanosheets can act as buffer layers to accommodate the volume change during the Li-ion insertion/extraction processes in the TiP 2 O 7 nanoparticles.

Nonlinear Optical Properties of XPh4 (X = B-, C, N+, P+): A New Class of Molecules with a Negative Third-Order Polarizability

KAUST Repository

Gieseking, Rebecca L.; Ensley, Trenton R.; Hu, Honghua; Hagan, David J.; Risko, Chad; Van Stryland, Eric W.; Bredas, Jean-Luc

2015-01-01

Organic π-conjugated materials have been widely used for a variety of nonlinear optical (NLO) applications. Molecules with negative real components Re(γ) of the third-order polarizability, which leads to nonlinear refraction in macroscopic systems, have important benefits for several NLO applications. However, few organic systems studied to date have negative Re(γ) in the long wavelength limit, and all inorganic materials show positive nonlinear refraction in this limit. Here, we introduce a new class of molecules of the form X(C6H5)4, where X = B-, C, N+, and P+, that have negative Re(γ). The molecular mechanism for the NLO properties in these systems is very different from those in typical linear conjugated systems: these systems have a band of excited states involving single-electron excitations within the π-system, several of which have significant coupling to the ground state. Thus, Re(γ) cannot be understood in terms of a simplified essential-state model and must be analyzed in the context of the full sum-over-states expression. Although Re(γ) is significantly smaller than that of other commonly-studied NLO chromophores, the introduction of a new molecular architecture offering the potential for a negative Re(γ) introduces new avenues of molecular design for NLO applications.

Nonlinear Optical Properties of XPh4 (X = B-, C, N+, P+): A New Class of Molecules with a Negative Third-Order Polarizability

KAUST Repository

Gieseking, Rebecca L.

2015-06-22

Organic π-conjugated materials have been widely used for a variety of nonlinear optical (NLO) applications. Molecules with negative real components Re(γ) of the third-order polarizability, which leads to nonlinear refraction in macroscopic systems, have important benefits for several NLO applications. However, few organic systems studied to date have negative Re(γ) in the long wavelength limit, and all inorganic materials show positive nonlinear refraction in this limit. Here, we introduce a new class of molecules of the form X(C6H5)4, where X = B-, C, N+, and P+, that have negative Re(γ). The molecular mechanism for the NLO properties in these systems is very different from those in typical linear conjugated systems: these systems have a band of excited states involving single-electron excitations within the π-system, several of which have significant coupling to the ground state. Thus, Re(γ) cannot be understood in terms of a simplified essential-state model and must be analyzed in the context of the full sum-over-states expression. Although Re(γ) is significantly smaller than that of other commonly-studied NLO chromophores, the introduction of a new molecular architecture offering the potential for a negative Re(γ) introduces new avenues of molecular design for NLO applications.

Dynamic polarizabilities and Rydberg states of the argon isoelectronic sequence

International Nuclear Information System (INIS)

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

1993-01-01

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

Polarizable Density Embedding

DEFF Research Database (Denmark)

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

2015-01-01

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

Many-body calculations of molecular electric polarizabilities in asymptotically complete basis sets

Science.gov (United States)

Monten, Ruben; Hajgató, Balázs; Deleuze, Michael S.

2011-10-01

The static dipole polarizabilities of Ne, CO, N2, F2, HF, H2O, HCN, and C2H2 (acetylene) have been determined close to the Full-CI limit along with an asymptotically complete basis set (CBS), according to the principles of a Focal Point Analysis. For this purpose the results of Finite Field calculations up to the level of Coupled Cluster theory including Single, Double, Triple, Quadruple and perturbative Pentuple excitations [CCSDTQ(P)] were used, in conjunction with suited extrapolations of energies obtained using augmented and doubly-augmented Dunning's correlation consistent polarized valence basis sets of improving quality. The polarizability characteristics of C2H4 (ethylene) and C2H6 (ethane) have been determined on the same grounds at the CCSDTQ level in the CBS limit. Comparison is made with results obtained using lower levels in electronic correlation, or taking into account the relaxation of the molecular structure due to an adiabatic polarization process. Vibrational corrections to electronic polarizabilities have been empirically estimated according to Born-Oppenheimer Molecular Dynamical simulations employing Density Functional Theory. Confrontation with experiment ultimately indicates relative accuracies of the order of 1 to 2%.

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

International Nuclear Information System (INIS)

Moinester, M.A.; Blecher, M.

1990-08-01

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

Dinamical polarizability of highly excited hydrogen-like states

International Nuclear Information System (INIS)

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

1982-01-01

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

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.

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

Science.gov (United States)

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

2013-09-21

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

Static dipole polarizabilities of Scn (n ≤ 15) clusters

International Nuclear Information System (INIS)

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

2009-01-01

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

Phosphorylation of Tip60 by GSK-3 determines the induction of PUMA and apoptosis by p53

Science.gov (United States)

Charvet, Céline; Wissler, Manuela; Brauns-Schubert, Prisca; Wang, Shang-Jui; Tang, Yi; Sigloch, Florian C.; Mellert, Hestia; Brandenburg, Martin; Lindner, Silke E.; Breit, Bernhard; Green, Douglas R.; McMahon, Steven B.; Borner, Christoph; Gu, Wei; Maurer, Ulrich

2011-01-01

Summary Activation of p53 by DNA damage results in either cell cycle arrest, allowing DNA repair and cell survival, or induction of apoptosis. As these opposite outcomes are both mediated by p53 stabilization, additional mechanisms to determine this decision must exist. Here we show that glycogen synthase kinase-3 (GSK-3) is required for the p53-mediated induction of the pro-apoptotic BH3 only-protein PUMA, an essential mediator of p53-induced apoptosis. Inhibition of GSK-3 protected from cell death induced by DNA damage and promoted increased long-term cell survival. We demonstrate that GSK-3 phosphorylates serine 86 of the p53-acetyltransferase Tip60. A Tip60S86A mutant was less active to induce p53 K120 acetylation, Histone 4 acetylation and expression of PUMA. Our data suggest that GSK-3 mediated Tip60S86-phosphorylation provides a link between PI3K signaling and the choice for or against apoptosis induction by p53. PMID:21658600

Site specific atomic polarizabilities in endohedral fullerenes and carbon onions

International Nuclear Information System (INIS)

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

2015-01-01

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

Site specific atomic polarizabilities in endohedral fullerenes and carbon onions

Science.gov (United States)

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

2015-08-01

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

Polarizability sum rules in QED

International Nuclear Information System (INIS)

Llanta, E.; Tarrach, R.

1978-01-01

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

Comparison of actual vacuum pressures at the end of 3 phacoemulsification tips in swine eyes.

Science.gov (United States)

Park, Sang Hoon; Choi, Chul Young; Kim, Joon Mo; Chang, Hae Ran; Kim, Jae Yong; Kim, Myoung Joon; Tchah, Hungwon; Kim, Jae Chan

2009-05-01

To compare the actual vacuum pressure at the end of an aspiration bypass system (ABS) phaco tip and a conventional tip in conditions similar to those during human cataract surgery. Kangbuk Samsung Hospital, Seoul, Korea. A 4.0 mm diameter rubber eraser ball was inserted in a phacoemulsified swine eye and engaged to a phaco tip. With a vacuum pressure of 300 mm Hg, the eraser ball was pulled in the opposite direction with the phaco tip. The pulling power separating the eraser ball from the phaco tip was measured using the volume of water dripped into a container connected to the eraser ball. Measurements were taken with an Infiniti ABS tip and 2 conventional tips: Sovereign (conventional tip S) and Infiniti (conventional tip I). Measurements were taken alternatively at random in the same eye. The mean pulling power was 17.35 mL +/- 5.01 (SD) with conventional tip S and 16.85 +/- 4.45 mL with conventional tip I. The mean pulling power of the ABS tip was 13.35 +/- 4.32 mL, which was a mean 20.8% lower than that of conventional tip I (P = .016) and 23.1% lower than that of conventional tip S (P = .010). The actual vacuum pressure of the phaco tip was significantly influenced by the presence of the ABS hole. To compensate for the decrease in actual vacuum pressure, surgeons should be aware of the characteristics of the ABS tip being used and change the standard settings accordingly.

Site specific atomic polarizabilities in endohedral fullerenes and carbon onions

Energy Technology Data Exchange (ETDEWEB)

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

2015-08-28

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

Double-polarizating scanning radiometer

International Nuclear Information System (INIS)

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

1986-01-01

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

Quantum mechanical determination of atomic polarizabilities of ionic liquids.

Science.gov (United States)

Heid, Esther; Szabadi, András; Schröder, Christian

2018-04-25

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

pKa Determination of water-soluble calix[4]arenes

NARCIS (Netherlands)

Shinkai, Seiji; Araki, Koji; Grootenhuis, P.D.J.; Reinhoudt, David

1991-01-01

Neutral, water-soluble 5,11,17,23-tetrakis[bis-(2-hydroxyethyl)aminosulphonyl]calix[4]arene-25,26,27,28-tetraol and 5,11,17,23-tetranitrocalix[4]arene-25,26,27,28-tetraol have been synthesized and the pKa values of the OH groups determined in an aqueous system.

Probing colloidal forces between a Si3N4 AFM tip and single nanoparticles of silica and alumina.

Science.gov (United States)

Drelich, J; Long, J; Xu, Z; Masliyah, J; White, C L

2006-11-15

The atomic force microscope (AFM) has been used to measure surface forces between silicon nitride AFM tips and individual nanoparticles deposited on substrates in 10(-4) and 10(-2) M KCl solutions. Silica nanoparticles (10 nm diameter) were deposited on an alumina substrate and alumina particles (5 to 80 nm diameter) were deposited on a mica substrate using aqueous suspensions. Ionic concentrations and pH were used to manage attractive substrate-particle electrostatic forces. The AFM tip was located on deposited nanoparticles using an operator controlled offset to achieve stepwise tip movements. Nanoparticles were found to have a negligible effect on long-range tip-substrate interactions, however, the forces between the tip and nanoparticle were detectable at small separations. Exponentially increasing short-range repulsive forces, attributed to the hydration forces, were observed for silica nanoparticles. The effective range of hydration forces was found to be 2-3 nm with the decay length of 0.8-1.3 nm. These parameters are in a good agreement with the results reported for macroscopic surfaces of silica obtained using the surface force apparatus suggesting that hydration forces for the silica nanoparticles are similar to those for flat silica surfaces. Hydration forces were not observed for either alumina substrates or alumina nanoparticles in both 10(-4) M KCl solution at pH 6.5 and 10(-2) M KCl at pH 10.2. Instead, strong attractive forces between the silicon nitride tip and the alumina (nanoparticles and substrate) were observed.

Hadron electric polarizability from lattice QCD

Science.gov (United States)

Alexandru, Andrei

2017-09-01

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

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

Directory of Open Access Journals (Sweden)

Mohammad Firoz Khan

2016-12-01

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

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

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

Science.gov (United States)

Nguyen, Mary; Rick, Steven W.

2018-06-01

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

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....

Water radiolysis in a crack tip under gamma ray irradiation

International Nuclear Information System (INIS)

Satoh, Tomonori; Uchida, Shunsuke; Satoh, Yoshiyuki

2002-01-01

Under a non-irradiation condition, oxidant, e.g., O 2 and H 2 O 2 , in a crack tip is supplied from the bulk water. But under irradiation conditions, even if the diffusion of radiolytic species is not sufficient, direct radiolysis in the crack tip causes high concentrations of radiolytic species. As a result of measurements and Monte Carlo calculation of gamma ray energy deposition, it has been confirmed that the energy deposition rate in the gap water is larger than that in the bulk water. The energy absorption rate increases as the gap width decreases and reaches 1.3 times that in the bulk water. In order to evaluate crack propagation rate for irradiation assisted stress corrosion cracking (IASCC) of stainless steel, a water radiolysis model in a crevice is proposed. A larger energy deposition rate in the crevice water produces many more radiolytic species, which causes high oxidant concentrations in spite of enhanced recombination of the species at the crevice inner surface. So, for IASCC evaluation, crevice water chemistry plays an important role to determine the crack propagation rate under irradiation. (authors)

Hyperfine-mediated static polarizabilities of monovalent atoms and ions

International Nuclear Information System (INIS)

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

2010-01-01

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

On the polarizability dyadics of electrically small, convex objects

Science.gov (United States)

Lakhtakia, Akhlesh

1993-11-01

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

Dynamical polarizability of atoms

International Nuclear Information System (INIS)

Mukhopadhyay, G.; Lundqvist, S.

1980-07-01

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

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

Science.gov (United States)

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

2000-09-29

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

Excited States in Solution through Polarizable Embedding

DEFF Research Database (Denmark)

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

2010-01-01

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

Dielectric constant of atomic fluids with variable polarizability

OpenAIRE

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

1980-01-01

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

A numerical study on the behavior of the water meniscus formed between a flat surface and a flat or circular tip

Energy Technology Data Exchange (ETDEWEB)

Son, Sung Wan; Ha, Man Yeong; Yoon, Hyun Sik; Kim, Chang Min [Pusan National University, Busan (Korea, Republic of); Kim, Sang Sun [Korea Aerospace Industries, Sacheon (Korea, Republic of)

2014-04-15

We numerically investigated the behavior of the water meniscus formed between a flat surface and a tip surface, which is flat or circular in shape, using the lattice Boltzmann method (LBM). The shape of the water meniscus formed between the flat bottom surface and the tip surface depends on the tip shape and the interaction between the water meniscus and the bottom or tip surface. The interaction is determined by the contact angles of the bottom and tip surfaces, resulting in different contact lengths between the water meniscus and the bottom or tip surface. The difference in these contact lengths depends on the effects of both the tip curvature and the interaction between the water meniscus and the bottom or tip surface. We classified the shapes of the water meniscus into seven different patterns as a function of the contact angles of the flat bottom and tip surfaces: concave, semi-concave, inverse semi-concave, column, convex, semiconvex, and inverse semi-convex.

A numerical study on the behavior of the water meniscus formed between a flat surface and a flat or circular tip

International Nuclear Information System (INIS)

Son, Sung Wan; Ha, Man Yeong; Yoon, Hyun Sik; Kim, Chang Min; Kim, Sang Sun

2014-01-01

We numerically investigated the behavior of the water meniscus formed between a flat surface and a tip surface, which is flat or circular in shape, using the lattice Boltzmann method (LBM). The shape of the water meniscus formed between the flat bottom surface and the tip surface depends on the tip shape and the interaction between the water meniscus and the bottom or tip surface. The interaction is determined by the contact angles of the bottom and tip surfaces, resulting in different contact lengths between the water meniscus and the bottom or tip surface. The difference in these contact lengths depends on the effects of both the tip curvature and the interaction between the water meniscus and the bottom or tip surface. We classified the shapes of the water meniscus into seven different patterns as a function of the contact angles of the flat bottom and tip surfaces: concave, semi-concave, inverse semi-concave, column, convex, semiconvex, and inverse semi-convex

Investigation of Turbulent Tip Leakage Vortex in an Axial Water Jet Pump with Large Eddy Simulation

Science.gov (United States)

Hah, Chunill; Katz, Joseph

2012-01-01

Detailed steady and unsteady numerical studies were performed to investigate tip clearance flow in an axial water jet pump. The primary objective is to understand physics of unsteady tip clearance flow, unsteady tip leakage vortex, and cavitation inception in an axial water jet pump. Steady pressure field and resulting steady tip leakage vortex from a steady flow analysis do not seem to explain measured cavitation inception correctly. The measured flow field near the tip is unsteady and measured cavitation inception is highly transient. Flow visualization with cavitation bubbles shows that the leakage vortex is oscillating significantly and many intermittent vortex ropes are present between the suction side of the blade and the tip leakage core vortex. Although the flow field is highly transient, the overall flow structure is stable and a characteristic frequency seems to exist. To capture relevant flow physics as much as possible, a Reynolds-averaged Navier-Stokes (RANS) calculation and a Large Eddy Simulation (LES) were applied for the current investigation. The present study reveals that several vortices from the tip leakage vortex system cross the tip gap of the adjacent blade periodically. Sudden changes in local pressure field inside tip gap due to these vortices create vortex ropes. The instantaneous pressure filed inside the tip gap is drastically different from that of the steady flow simulation. Unsteady flow simulation which can calculate unsteady vortex motion is necessary to calculate cavitation inception accurately even at design flow condition in such a water jet pump.

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.

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

International Nuclear Information System (INIS)

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

1986-01-01

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

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.

Polarizable protein packing

KAUST Repository

Ng, Albert H.; Snow, Christopher D.

2011-01-01

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

pHis 317 Pro Mutasyonu Saptanmış Bir Mody Tip 2 Olgusu

OpenAIRE

BİNİCİ, Doğan Nasır; TİMUR, Özge; TURHAN, Aykut; ŞENYİĞİT2, Abdülhalim; FİLİZ, Murat; KİPER, Tuğba

2017-01-01

Genç yaşta ortaya çıkan erişkin tip diyabet [Maturity- onset Diabetes of the Young (MODY)], otozomal dominant kalıtılan nadir bir diyabet türüdür. Tüm diyabet olgularının %1-2’sini oluşturur. MODY tip diyabet olgularının çoğunluğu yanlışlıkla tip 1 veya tip 2 diyabet tanısı almaktadır. Birçok tipi tanımlanmasına rağmen glukokinaz mutasyonu ile meydana gelen MODY tip 2 daha sık görülmektedir. Bu vaka sunumunda daha önce rastlanmamış bir mutasyon, pHis 317 Pro mutasyonu saptanmış MODY tip 2 olg...

Microscopic evaluation of the nuclear dipole polarizability

Energy Technology Data Exchange (ETDEWEB)

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

1977-12-01

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

Plastic crystal phases of simple water models

International Nuclear Information System (INIS)

Aragones, J. L.; Vega, C.

2009-01-01

We report the appearance of two plastic crystal phases of water at high pressure and temperature using computer simulations. In one of them the oxygen atoms form a body centered cubic structure (bcc) and in the other they form a face centered cubic structure (fcc). In both cases the water molecules were able to rotate almost freely. We have found that the bcc plastic crystal transformed into a fcc plastic crystal via a Martensitic phase transition when heated at constant pressure. We have performed the characterization and localization in the phase diagram of these plastic crystal phases for the SPC/E, TIP4P, and TIP4P/2005 water potential models. For TIP4P/2005 model free energy calculations were carried out for the bcc plastic crystal and fcc plastic crystal using a new method (which is a slight variation of the Einstein crystal method) proposed for these types of solid. The initial coexistence points for the SPC/E and TIP4P models were obtained using Hamiltonian Gibbs–Duhem integration. For all of these models these two plastic crystal phases appear in the high pressure and temperature region of the phase diagram. It would be of interest to study if such plastic crystal phases do indeed exist for real water. This would shed some light on the question of whether these models can describe satisfactorily the high pressure part of the phase diagram of water, and if not, where and why they fail.

Polarizability tensor invariants of H2, HD, and D2

Science.gov (United States)

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

2018-03-01

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

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.

Finite volume effects on the electric polarizability of neutral hadrons in lattice QCD

Science.gov (United States)

Lujan, M.; Alexandru, A.; Freeman, W.; Lee, F. X.

2016-10-01

We study the finite volume effects on the electric polarizability for the neutron, neutral pion, and neutral kaon using eight dynamically generated two-flavor nHYP-clover ensembles at two different pion masses: 306(1) and 227(2) MeV. An infinite volume extrapolation is performed for each hadron at both pion masses. For the neutral kaon, finite volume effects are relatively mild. The dependence on the quark mass is also mild, and a reliable chiral extrapolation can be performed along with the infinite volume extrapolation. Our result is αK0 phys=0.356 (74 )(46 )×10-4 fm3 . In contrast, for neutron, the electric polarizability depends strongly on the volume. After removing the finite volume corrections, our neutron polarizability results are in good agreement with chiral perturbation theory. For the connected part of the neutral pion polarizability, the negative trend persists, and it is not due to finite volume effects but likely sea quark charging effects.

Polarizable Density Embedding

DEFF Research Database (Denmark)

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

2017-01-01

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

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.

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).

Polarizabilities and hyperpolarizabilities of the alkali metal atoms

International Nuclear Information System (INIS)

Fuentealba, P.; Reyes, O.

1993-01-01

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

Dielectric constant of atomic fluids with variable polarizability.

Science.gov (United States)

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

1980-06-01

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

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.

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 ...

Molecular Polarizability of Sc and C (Fullerene and Graphite Clusters

Directory of Open Access Journals (Sweden)

Francisco Torrens

2001-05-01

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

Microporous Carbon Spheres Solid Phase Membrane Tip Extraction for the Analysis of Nitrosamines in Water Samples

International Nuclear Information System (INIS)

Mohammed Salisu Musa; Wan Aini Wan Ibrahim

2015-01-01

A simple solid phase membrane tip extraction (SPMTE) utilizing microporous carbon spheres (MCS) was developed for the analysis of nitrosamines in aqueous samples. The method termed MCS-SPMTE was optimized for various important extraction parameters namely conditioning organic solvent, extraction time, effects of salt addition and pH change, desorption time, desorption solvent and sample volume. Under the optimized conditions, the method indicated good linearity in the range of 10-100 μg/ L with coefficients of determination, r 2 ≥0.9984. The method also demonstrated good reproducibility with % RSDs values ranging from 2.2 - 8.9 (n = 3). Limit of detection (LOD) and limit of quantification (LOQ) for the method ranged from 3.2 - 4.8 μg/ L and 10.9 - 15.9 μg/L respectively. Recoveries for both tap-water and lake water samples spiked at 10 μg/L were in the range of 83.2 - 107.5 %. (author)

Comparing Classical Water Models Using Molecular Dynamics to Find Bulk Properties

Science.gov (United States)

Kinnaman, Laura J.; Roller, Rachel M.; Miller, Carrie S.

2018-01-01

A computational chemistry exercise for the undergraduate physical chemistry laboratory is described. In this exercise, students use the molecular dynamics package Amber to generate trajectories of bulk liquid water for 4 different water models (TIP3P, OPC, SPC/E, and TIP4Pew). Students then process the trajectory to calculate structural (radial…

Polymeric ionic liquid-based portable tip microextraction device for on-site sample preparation of water samples.

Science.gov (United States)

Chen, Lei; Pei, Junxian; Huang, Xiaojia; Lu, Min

2018-06-05

On-site sample preparation is highly desired because it avoids the transportation of large-volume samples and ensures the accuracy of the analytical results. In this work, a portable prototype of tip microextraction device (TMD) was designed and developed for on-site sample pretreatment. The assembly procedure of TMD is quite simple. Firstly, polymeric ionic liquid (PIL)-based adsorbent was in-situ prepared in a pipette tip. After that, the tip was connected with a syringe which was driven by a bidirectional motor. The flow rates in adsorption and desorption steps were controlled accurately by the motor. To evaluate the practicability of the developed device, the TMD was used to on-site sample preparation of waters and combined with high-performance liquid chromatography with diode array detection to measure trace estrogens in water samples. Under the most favorable conditions, the limits of detection (LODs, S/N = 3) for the target analytes were in the range of 4.9-22 ng/L, with good coefficients of determination. Confirmatory study well evidences that the extraction performance of TMD is comparable to that of the traditional laboratory solid-phase extraction process, but the proposed TMD is more simple and convenient. At the same time, the TMD avoids complicated sampling and transferring steps of large-volume water samples. Copyright © 2018 Elsevier B.V. All rights reserved.

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.

Regulation of H+ Extrusion and Cytoplasmic pH in Maize Root Tips Acclimated to a Low-Oxygen Environment.

Science.gov (United States)

Xia, J. H.; Roberts, JKM.

1996-05-01

We tested the hypothesis that H+ extrusion contributes to cytoplasmic pH regulation and tolerance of anoxia in maize (Zea mays) root tips. We studied root tips of whole seedlings that were acclimated to a low-oxygen environment by pretreatment in 3% (v/v) O2. Acclimated root tips characteristically regulate cytoplasmic pH near neutrality and survive prolonged anoxia, whereas nonacclimated tips undergo severe cytoplasmic acidosis and die much more quickly. We show that the plasma membrane H+-ATPase can operate under anoxia and that net H+ extrusion increases when cytoplasmic pH falls. However, at an external pH near 6.0, H+ extrusion contributes little to cytoplasmic pH regulation. At more acidic external pH values, net H+ flux into root tips increases dramatically, leading to a decrease in cytoplasmic pH and reduced tolerance of anoxia. We present evidence that, under these conditions, H+ pumps are activated to partly offset acidosis due to H+ influx and, thereby, contribute to cytoplasmic pH regulation and tolerance of anoxia. The regulation of H+ extrusion under anoxia is discussed with respect to the acclimation response and mechanisms of intracellular pH regulation in aerobic plant cells.

Improving Multi-Objective Management of Water Quality Tipping Points: Revisiting the Classical Shallow Lake Problem

Science.gov (United States)

Quinn, J. D.; Reed, P. M.; Keller, K.

2015-12-01

Recent multi-objective extensions of the classical shallow lake problem are useful for exploring the conceptual and computational challenges that emerge when managing irreversible water quality tipping points. Building on this work, we explore a four objective version of the lake problem where a hypothetical town derives economic benefits from polluting a nearby lake, but at the risk of irreversibly tipping the lake into a permanently polluted state. The trophic state of the lake exhibits non-linear threshold dynamics; below some critical phosphorus (P) threshold it is healthy and oligotrophic, but above this threshold it is irreversibly eutrophic. The town must decide how much P to discharge each year, a decision complicated by uncertainty in the natural P inflow to the lake. The shallow lake problem provides a conceptually rich set of dynamics, low computational demands, and a high level of mathematical difficulty. These properties maximize its value for benchmarking the relative merits and limitations of emerging decision support frameworks, such as Direct Policy Search (DPS). Here, we explore the use of DPS as a formal means of developing robust environmental pollution control rules that effectively account for deeply uncertain system states and conflicting objectives. The DPS reformulation of the shallow lake problem shows promise in formalizing pollution control triggers and signposts, while dramatically reducing the computational complexity of the multi-objective pollution control problem. More broadly, the insights from the DPS variant of the shallow lake problem formulated in this study bridge emerging work related to socio-ecological systems management, tipping points, robust decision making, and robust control.

Interfacial thermodynamics of water and six other liquid solvents.

Science.gov (United States)

Pascal, Tod A; Goddard, William A

2014-06-05

We examine the thermodynamics of the liquid-vapor interface by direct calculation of the surface entropy, enthalpy, and free energy from extensive molecular dynamics simulations using the two-phase thermodynamics (2PT) method. Results for water, acetonitrile, cyclohexane, dimethyl sulfoxide, hexanol, N-methyl acetamide, and toluene are presented. We validate our approach by predicting the interfacial surface tensions (IFT--excess surface free energy per unit area) in excellent agreement with the mechanical calculations using Kirkwood-Buff theory. Additionally, we evaluate the temperature dependence of the IFT of water as described by the TIP4P/2005, SPC/Ew, TIP3P, and mW classical water models. We find that the TIP4P/2005 and SPC/Ew water models do a reasonable job of describing the interfacial thermodynamics; however, the TIP3P and mW are quite poor. We find that the underprediction of the experimental IFT at 298 K by these water models results from understructured surface molecules whose binding energies are too weak. Finally, we performed depth profiles of the interfacial thermodynamics which revealed long tails that extend far into what would be considered bulk from standard Gibbs theory. In fact, we find a nonmonotonic interfacial free energy profile for water, a unique feature that could have important consequences for the absorption of ions and other small molecules.

Hadron polarizability data analysis: GoAT

Energy Technology Data Exchange (ETDEWEB)

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

2015-12-31

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

Hadron polarizability data analysis: GoAT

Science.gov (United States)

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

2015-12-01

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

Characterization of metal-coated fiber tip for NSOM lithography by tip-to-tip scan

International Nuclear Information System (INIS)

Kubicova, I.; Pudis, D.; Suslik, L.; Skriniarova, J.

2011-01-01

For the optical field characterization, a tip-to-tip scan of two metal-coated fiber tips with circular aperture at the apex was performed. The optical field irradiated from the fiber probe in illumination mode was analyzed by NSOM represented by fiber probe in collection mode. The near-field intensity profile of the source fiber tip in the plane perpendicular to the axis of the tip was taken. Experimental stage requires high resolution 3D motion system controlled by computer (Fig. 1). The source and the detector fiber tip were placed on the moving and static part of the 3D nanoposition system, respectively. As a light source, a modulated 473 nm DPSS laser was used. After the source fiber tip characterization, the NSOM lithography was performed. In the experimental setup from Fig. 1, the detector fiber tip was replaced by a sample fixed in a vacuum holder. As a sample, a 600 nm positive photoresist AZ 5214E was spin-coated on a GaAs substrate. Exposure was carried out by irradiation of the sample at desired positions through the fiber tip aperture. The sample was developed in AZ 400K developer for 30 s and rinsed in DI water. A promising tip-to-tip scanning technique for characterization of metal-coated fiber tips with aperture at the apex was presented. Nearly-circular aperture shapes were documented from NSOM measurements with diameter estimated to be less than 460 nm. By knowing the source-detector distance and the FWHM of the near-field intensity profile, the tip-to-tip scan proves an easy and fast method to analyze the fiber tip aperture properties. The fiber tip resolution was confirmed by preparation of 2D planar structures in thin photoresist layer, where the NSOM lithography uses the metal-coated fiber tip characterized in previous section. (authors)

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

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

International Nuclear Information System (INIS)

Kaya, Savaş; Kaya, Cemal; Islam, Nazmul

2016-01-01

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

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

Energy Technology Data Exchange (ETDEWEB)

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

2016-03-15

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

Improvement of Transdermal Delivery of Exendin-4 Using Novel Tip-Loaded Microneedle Arrays Fabricated from Hyaluronic Acid.

Science.gov (United States)

Liu, Shu; Wu, Dan; Quan, Ying-Shu; Kamiyama, Fumio; Kusamori, Kosuke; Katsumi, Hidemasa; Sakane, Toshiyasu; Yamamoto, Akira

2016-01-04

The purpose of this study was to evaluate the characteristics of exendin-4 tip-loaded microneedle arrays and to compare their acute efficacy with subcutaneous injections in type 2 diabetic GK/Slc rats. Fluorescein isothiocyanate labeled dextran with an average molecular weight of 4,000 (FD4) was selected as a model drug, and FD4 tip-loaded microneedle arrays were prepared in this study. In addition, intraperitoneal glucose tolerance tests after application of exendin-4 tip-loaded microneedle arrays were also compared with those after subcutaneous injection in type 2 diabetic GK/Slc rats. The release of FD4 from the tip-loaded microneedle arrays was very rapid, particularly in the initial 30 s, and most of the FD4 was released within 5 min. In addition, glucose tolerance was improved and the insulin secretion was enhanced after application of exendin-4 tip-loaded microneedle arrays, and these effects were comparable to those after subcutaneous injection of exendin-4. Similar plasma concentration profiles were seen after application of exendin-4 tip-loaded microneedle arrays, as was the case with subcutaneous injection in type 2 diabetic GK/Slc rats. These findings indicate that exendin-4 tip-loaded microneedle arrays can be used as an alternative to achieve sufficient delivery of exendin-4 for treatment of type 2 diabetes. To our knowledge, this is the first report of transdermal exendin-4 delivery using tip-loaded microneedle arrays.

Heat Generation and Efficiency of a New Modified Phaco Tip and Sleeve.

Directory of Open Access Journals (Sweden)

Aeri Yoo

Full Text Available To compare a modified phacoemulsification tip with the established micro tip, in terms of temperature at the corneal wound, efficiency, and chatter events, using the Centurion® Vision system.Eighty porcine eyes were randomized into 4 groups: 1sleeveless conventional 45D MiniFlared ABS® Kelman tip (1.1-mm incision; 2sleeveless new modified 45D ABS® INTREPID® balanced tip(1.1-mm incision; 3 Kelman tip with own sleeve (2.2-mm incision; 4Balanced tip with modified 4-rib sleeve (2.2-mm incision. Measurements were taken with 2 settings: longitudinal(power 40% and 70% and torsional mode (power 40% and 100%. Peak temperatures were measured 0, 10, 30, and 60 seconds after continuous ultrasound power. For the efficiency test, porcine lens nuclei were formalin soaked and cut into 2.0 mm3 cubes. Efficiency and chatter were examined.In all longitudinal settings, the sleeveless groups(1 and 2 showed lower temperatures than the sleeved groups(3 and 4 (P = 0.003. In 100% torsional mode, groups 3 and 4 produced significantly different temperatures(37.13 ± 1.44 and 35.14 ± 0.54, respectively; P = 0.007.The efficiency, in a 100% power torsional setting, was13.52 ± 2.60 sec for group 4, and 44.45± 14.75 sec for group 3 (P<0.001.The two different bare tips show no significant differences in thermogenesis. However, the balanced tip with sleeve produces lower temperaturesat100% torsional power and better efficiency than the Kelman tip.

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.

Measurement of the proton scalar polarizabilities at MAMI

Energy Technology Data Exchange (ETDEWEB)

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

2016-07-01

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

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

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.

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.

Polarizability properties of bianisotropic spheres with noncomplete magnetoelectric dyadics

Science.gov (United States)

Sihvola, A. H.

1994-02-01

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

The phase diagram of water at negative pressures: virtual ices.

Science.gov (United States)

Conde, M M; Vega, C; Tribello, G A; Slater, B

2009-07-21

The phase diagram of water at negative pressures as obtained from computer simulations for two models of water, TIP4P/2005 and TIP5P is presented. Several solid structures with lower densities than ice Ih, so-called virtual ices, were considered as possible candidates to occupy the negative pressure region of the phase diagram of water. In particular the empty hydrate structures sI, sII, and sH and another, recently proposed, low-density ice structure. The relative stabilities of these structures at 0 K was determined using empirical water potentials and density functional theory calculations. By performing free energy calculations and Gibbs-Duhem integration the phase diagram of TIP4P/2005 was determined at negative pressures. The empty hydrates sII and sH appear to be the stable solid phases of water at negative pressures. The phase boundary between ice Ih and sII clathrate occurs at moderate negative pressures, while at large negative pressures sH becomes the most stable phase. This behavior is in reasonable agreement with what is observed in density functional theory calculations.

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

Science.gov (United States)

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

2004-10-01

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

Open-ended response theory with polarizable embedding

DEFF Research Database (Denmark)

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

2016-01-01

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

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

A Dual Sensor for pH and Hydrogen Peroxide Using Polymer-Coated Optical Fibre Tips.

Science.gov (United States)

Purdey, Malcolm S; Thompson, Jeremy G; Monro, Tanya M; Abell, Andrew D; Schartner, Erik P

2015-12-17

This paper demonstrates the first single optical fibre tip probe for concurrent detection of both hydrogen peroxide (H₂O₂) concentration and pH of a solution. The sensor is constructed by embedding two fluorophores: carboxyperoxyfluor-1 (CPF1) and seminaphtharhodafluor-2 (SNARF2) within a polymer matrix located on the tip of the optical fibre. The functionalised fibre probe reproducibly measures pH, and is able to accurately detect H₂O₂ over a biologically relevant concentration range. This sensor offers potential for non-invasive detection of pH and H₂O₂ in biological environments using a single optical fibre.

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

Science.gov (United States)

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

2014-03-01

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

Measurement of the charged-pion polarizability.

Science.gov (United States)

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

2015-02-13

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

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

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.

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

Science.gov (United States)

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

2000-02-01

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

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)

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)

Method of the reduced-added Green function in the calculation of atomic polarizabilities

International Nuclear Information System (INIS)

Chernov, V.E.; Dorofeev, D.L.; Kretinin, I.Yu.; Zon, B.A.

2005-01-01

The Green function in the quantum defect theory provides an exact account for high-excited and continuum electronic states. We modify it by taking into account the ground and low-excited states using their wave functions calculated ab initio. As an application, we present a simple and efficient semianalytical method for the calculation of atomic electric frequency-dependent scalar dipole polarizability, for both real and imaginary frequencies. The polarizabilities calculated for some atoms (Li, Na, K, Be, Mg, Ca, Si, P, S, O, Al, Ge, C, N, F, He, Ne, Ar, Kr, and Xe) are compared with existing methods of computational quantum chemistry and with experiments; good accuracy of the proposed method is demonstrated

Static dielectric constant of water within a bilayer using recent water models: a molecular dynamics study

Science.gov (United States)

Meneses-Juárez, Efrain; Rivas-Silva, Juan Francisco; González-Melchor, Minerva

2018-05-01

The water confined within a surfactant bilayer is studied using different water models via molecular dynamics simulations. We considered four representative rigid models of water: the SPC/E and the TIP4P/2005, which are commonly used in numerical calculations and the more recent TIP4Q and SPC/ε models, developed to reproduce the dielectric behaviour of pure water. The static dielectric constant of the confined water was analyzed as a function of the temperature for the four models. In all cases it decreases as the temperature increases. Additionally, the static dielectric constant of the bilayer-water system was estimated through its expression in terms of the fluctuations in the total dipole moment, usually applied for isotropic systems. The estimated dielectric was compared with the available experimental data. We found that the TIP4Q and the SPC/ε produce closer values to the experimental data than the other models, particularly at room temperature. It was found that the probability of finding the sodium ion close to the head of the surfactant decreases as the temperature increases, thus the head of the surfactant is more exposed to the interaction with water when the temperature is higher.

Design and Synthesis of a Novel Class of Flavonoid Derivatives via Sequential Phosphorylation and its Application for Greener Nanoparticle Synthesis

Science.gov (United States)

Osonga, Francis Juma

Flavonoids exhibit arrays of biological effects that are beneficial to humans, including anti-viral, anti-oxidative, anti-inflammatory and anti-carcinogenic effects. However, these applications have been hindered by their poor stability and solubility in common solvents. Consequently, there is significant interest in the modification of flavonoids to improve their solubility. This poor solubility is also believed to be responsible for its permeability and bioavailability. Hence the central goal of this work is to design synthetic strategies for the sequential protection of the -OH groups in order to produce phosphorylated quercetin and apigenin derivatives. This work is divided into two parts: the first part presents the design, synthesis, and characterization of novel flavonoid derivatives via global and sequential phosphorylation. The second part focuses on the application of the synthesized derivatives for greener nanoparticle synthesis. This work shows for the first time that sequential phosphorylation of Quercetin is feasible through the design of 4 new derivatives namely: 5,4'-O-Quercetin Diphosphate (QDPI), 4'-O-phosphate Quercetin (4'-QPI), 5,4'-Quercetin Diphosphate (5,4'-QDP) and monophosphate 4-QP. The synthesis of 4'-QP and 5, 4'-QDP was successful with 85% and 60.5% yields respectively. In addition, the progress towards the total synthesis of apigenin phosphate derivatives (7, 4'-ADP and 7-AP) is presented. The synthesized derivatives were characterized using 1H, 13C, and 31P NMR. The phosphorylated derivatives were subsequently explored as reducing agents for sustainable synthesis of gold, silver and copper nanoparticles. We have successfully demonstrated the photochemical synthesis of gold nanoplates of sizes ranging from 10 - 200 nm using water soluble QDP in the presence of sunlight. This work contributes immensely in promoting the ideals of green nanosynthesis by (i) eliminating the use of organic solvents in the nanosynthesis, (ii) exploiting the

Coupled cluster calculations for static and dynamic polarizabilities of C60

Science.gov (United States)

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

2008-12-01

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

The effect of full coverage winglets on tip leakage aerodynamics over the plane tip in a turbine cascade

International Nuclear Information System (INIS)

Lee, Sang Woo; Cheon, Joo Hong; Zhang, Qiang

2014-01-01

Highlights: • The effect of full coverage (FC) winglets on tip leakage aerodynamics is tested. • A qualitative tip gap flow model for the FC winglet is suggested. • The FC winglet of w/p = 10.55% is considered an optimal one for the plane tip. -- Abstract: The effect of full coverage (FC) winglets on tip leakage aerodynamics over the plane tip in a turbine cascade has been investigated with the variation of winglet width (w) up to w/p = 15.83% for a tip gap-to-span (chord) ratio of h/s = 1.36% (h/c = 2.0%). A qualitative tip gap flow model for the FC winglet is suggested on the bases of the near-tip surface flow visualizations. As w/p increases, the passage vortex tends to be weakened meanwhile the tip leakage vortex becomes stronger and wall-jet-like. With an increment of w/p, the mass-averaged aerodynamic loss all over the measurement plane decreases steeply up to w/p = 10.55% and then becomes almost unchanged. Thus, the FC winglet of w/p = 10.55% is considered an optimal one for the plane tip. With respect to the baseline plane tip without winglet, the maximum mass-averaged loss reduction by installing the FC winglet on the plane tip is still somewhat smaller than that by employing the cavity squealer rim on the plane tip surface

An averaged polarizable potential for multiscale modeling in phospholipid membranes

DEFF Research Database (Denmark)

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

2017-01-01

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

A Dual Sensor for pH and Hydrogen Peroxide Using Polymer-Coated Optical Fibre Tips

Directory of Open Access Journals (Sweden)

Malcolm S. Purdey

2015-12-01

Full Text Available This paper demonstrates the first single optical fibre tip probe for concurrent detection of both hydrogen peroxide (H2O2 concentration and pH of a solution. The sensor is constructed by embedding two fluorophores: carboxyperoxyfluor-1 (CPF1 and seminaphtharhodafluor-2 (SNARF2 within a polymer matrix located on the tip of the optical fibre. The functionalised fibre probe reproducibly measures pH, and is able to accurately detect H2O2 over a biologically relevant concentration range. This sensor offers potential for non-invasive detection of pH and H2O2 in biological environments using a single optical fibre.

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...

Effect of core polarizability on photoionization cross-section calculations.

Science.gov (United States)

Kirkpatrick, R. C.

1972-01-01

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

Electrode redox reactions with polarizable molecules

Science.gov (United States)

Matyushov, Dmitry V.

2018-04-01

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

Phase-Transfer Energetics of Small-Molecule Alcohols Across the Water-Hexane Interface: Molecular Dynamics Simulation Using Charge Equilibration Models

Science.gov (United States)

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

2010-01-01

We study the water-hexane interface using molecular dynamics (MD) and polarizable charge equilibration (CHEQ) force fields. Bulk densities for TIP4P-FQ water and hexane, 1.0086±0.0002 g/cm3 and 0.6378±0.0001 g/cm3, demonstrate excellent agreement with experiment. Interfacial width and interfacial tension are consistent with previously reported values. The in-plane component of the dielectric permittivity (ε∥) for water is shown to decrease from 81.7±0.04 to unity, transitioning longitudinally from bulk water to bulk hexane. ε∥ for hexane reaches a maximum in the interface, but this term represents only a small contribution to the total dielectric constant (as expected for a non-polar species). Structurally, net orientations of the molecules arise in the interfacial region such that hexane lies slightly parallel to the interface and water reorients to maximize hydrogen bonding. Interfacial potentials due to contributions of the water and hexane are calculated to be -567.9±0.13mV and 198.7±0.01mV, respectively, giving rise to a total potential in agreement with the range of values reported from previous simulations of similar systems. Potentials of mean force (PMF) calculated for methanol, ethanol, and 1-propanol for the transfer from water to hexane indicate an interfacial free energy minimum, corresponding to the amphiphilic nature of the molecules. The magnitudes of transfer free energies were further characterized from the solvation free energies of alcohols in water and hexane using thermodynamic integration. This analysis shows that solvation free energies for alcohols in hexane are 0.2-0.3 kcal/mol too unfavorable, whereas solvation of alcohols in water is approximately 1 kcal/mol too favorable. For the pure hexane-water interfacial simulations, we observe a monotonic decrease of the water dipole moment to near-vacuum values. This suggests that the electrostatic component of the desolvation free energy is not as severe for polarizable models than

Relativistic many-body calculation of energies, transition rates, lifetimes, and multipole polarizabilities in Cs-like La iii

Science.gov (United States)

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

2014-05-01

Excitation energies of the [Xe]nd (n =5-9), [Xe]ns (n =6-10), [Xe]np (n =6-9), [Xe]nf (n =4-8), and [Xe]ng (n =5-8) states in La iii, where [Xe] = 1s22s22p63s23p63d104s24p64d105s25p6, are evaluated. Electric dipole matrix elements for the allowed transitions between the low-lying [Xe]nd, [Xe]ns, [Xe]np, [Xe]nf, and [Xe]ng states in the La iii ion are calculated using the 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. Recommended values are provided for a large number of electric dipole matrix elements, oscillator strengths, transition rates, and lifetimes. Scalar and tensor polarizabilities of the states listed above are evaluated. The uncertainties of the recommended values are estimated. Electric quadrupole and magnetic dipole matrix elements are calculated to determine lifetimes of the 5d5/2 and 6s metastable levels. The ground-state E1, E2, and E3 static polarizabilities are calculated. This work provides recommended values critically evaluated for their accuracy for a number of La iii atomic properties for use in planning and analysis of various experiments as well as theoretical modeling.

Direct observation of microtwin formation at crack tips in InP

International Nuclear Information System (INIS)

Vanderschaeve, G.; Caillard, D.; Peyrade, J.P.

1992-01-01

This paper reports that in brittle materials which contain cracks, stress concentrations arise at crack tips. At low temperatures, when the load is increased, brittle fracture happens for a critical stress intensity factor, which is an intrinsic material property, depending on the loading mode and on the cleavage plane. At higher temperatures dislocations may be emitted at the crack tip: a plastic zone is formed, which releases the stresses and increases the critical load for crack propagation. It is generally accepted that the brittle-to ductile transition is controlled directly or indirectly by dislocation mobility. During the course of an in situ transmission electron microscopy, study of dislocation mobility in the III-V compound InP, we have observed the nucleation at a crack tip and the propagation of partial dislocations of same Burgers vectors, resulting in a microtwinning of the crystal. Such an observation provides information on both the way stress relaxation occurs and the relative mobilities of the partial dislocations in this material. In spite of the importance of twin formation on the quality of the material used as substrate in semiconducting devices, this last point is rather poorly documented

Magnetic polarizability of pion

Energy Technology Data Exchange (ETDEWEB)

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

2016-10-10

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

Microbial sulfate reduction and metal attenuation in pH 4 acid mine water

Directory of Open Access Journals (Sweden)

Alpers Charles N

2007-10-01

Full Text Available Abstract Sediments recovered from the flooded mine workings of the Penn Mine, a Cu-Zn mine abandoned since the early 1960s, were cultured for anaerobic bacteria over a range of pH (4.0 to 7.5. The molecular biology of sediments and cultures was studied to determine whether sulfate-reducing bacteria (SRB were active in moderately acidic conditions present in the underground mine workings. Here we document multiple, independent analyses and show evidence that sulfate reduction and associated metal attenuation are occurring in the pH-4 mine environment. Water-chemistry analyses of the mine water reveal: (1 preferential complexation and precipitation by H2S of Cu and Cd, relative to Zn; (2 stable isotope ratios of 34S/32S and 18O/16O in dissolved SO4 that are 2–3 ‰ heavier in the mine water, relative to those in surface waters; (3 reduction/oxidation conditions and dissolved gas concentrations consistent with conditions to support anaerobic processes such as sulfate reduction. Scanning electron microscope (SEM analyses of sediment show 1.5-micrometer, spherical ZnS precipitates. Phospholipid fatty acid (PLFA and denaturing gradient gel electrophoresis (DGGE analyses of Penn Mine sediment show a high biomass level with a moderately diverse community structure composed primarily of iron- and sulfate-reducing bacteria. Cultures of sediment from the mine produced dissolved sulfide at pH values near 7 and near 4, forming precipitates of either iron sulfide or elemental sulfur. DGGE coupled with sequence and phylogenetic analysis of 16S rDNA gene segments showed populations of Desulfosporosinus and Desulfitobacterium in Penn Mine sediment and laboratory cultures.

Microbial sulfate reduction and metal attenuation in pH 4 acid mine water

Science.gov (United States)

Church, C.D.; Wilkin, R.T.; Alpers, Charles N.; Rye, R.O.; Blaine, R.B.

2007-01-01

Sediments recovered from the flooded mine workings of the Penn Mine, a Cu-Zn mine abandoned since the early 1960s, were cultured for anaerobic bacteria over a range of pH (4.0 to 7.5). The molecular biology of sediments and cultures was studied to determine whether sulfate-reducing bacteria (SRB) were active in moderately acidic conditions present in the underground mine workings. Here we document multiple, independent analyses and show evidence that sulfate reduction and associated metal attenuation are occurring in the pH-4 mine environment. Water-chemistry analyses of the mine water reveal: (1) preferential complexation and precipitation by H2S of Cu and Cd, relative to Zn; (2) stable isotope ratios of 34S/32S and 18O/16O in dissolved SO4 that are 2-3 ??? heavier in the mine water, relative to those in surface waters; (3) reduction/oxidation conditions and dissolved gas concentrations consistent with conditions to support anaerobic processes such as sulfate reduction. Scanning electron microscope (SEM) analyses of sediment show 1.5-micrometer, spherical ZnS precipitates. Phospholipid fatty acid (PLFA) and denaturing gradient gel electrophoresis (DGGE) analyses of Penn Mine sediment show a high biomass level with a moderately diverse community structure composed primarily of iron- and sulfate-reducing bacteria. Cultures of sediment from the mine produced dissolved sulfide at pH values near 7 and near 4, forming precipitates of either iron sulfide or elemental sulfur. DGGE coupled with sequence and phylogenetic analysis of 16S rDNA gene segments showed populations of Desulfosporosinus and Desulfitobacterium in Penn Mine sediment and laboratory cultures. ?? 2007 Church et al; licensee BioMed Central Ltd.

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

International Nuclear Information System (INIS)

Mayer, A; Schatz, G C

2009-01-01

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

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

OpenAIRE

Silenko, A. J.

2014-01-01

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

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

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.

Analytic behavior of the QED polarizability function at finite temperature

International Nuclear Information System (INIS)

Bernal, A.; Perez, A.

2012-01-01

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

Linear response at the 4-component relativistic density-functional level: application to the frequency-dependent dipole polarizability of Hg, AuH and PtH2

International Nuclear Information System (INIS)

Salek, Pawel; Helgaker, Trygve; Saue, Trond

2005-01-01

We report the implementation and application of linear response density-functional theory (DFT) based on the 4-component relativistic Dirac-Coulomb Hamiltonian. The theory is cast in the language of second quantization and is based on the quasienergy formalism (Floquet theory), replacing the initial state dependence of the Runge-Gross theorem by periodic boundary conditions. Contradictions in causality and symmetry of the time arguments are thereby avoided and the exchange-correlation potential and kernel can be expressed as functional derivatives of the quasienergy. We critically review the derivation of the quasienergy analogues of the Hohenberg-Kohn theorem and the Kohn-Sham formalism and discuss the nature of the quasienergy exchange-correlation functional. Structure is imposed on the response equations in terms of Hermiticity and time-reversal symmetry. It is observed that functionals of spin and current densities, corresponding to time-antisymmetric operators, contribute to frequency-dependent and not static electric properties. Physically, this follows from the fact that only a time-dependent electric field creates a magnetic field. It is furthermore observed that hybrid functionals enhance spin polarization since only exact exchange contributes to anti-Hermitian trial vectors. We apply 4-component relativistic linear response DFT to the calculation of the frequency-dependent polarizability of the isoelectronic series Hg, AuH and PtH 2 . Unlike for the molecules, the effect of electron correlation on the polarizability of the mercury atom is very large, about 25%. We observe a remarkable performance of the local-density approximation (LDA) functional in reproducing the experimental frequency-dependent polarizability of this atom, clearly superior to that of the BLYP and B3LYP functionals. This allows us to extract Cauchy moments (S(-4) = 382.82 and S(-6) = 6090.89 a.u.) that we believe are superior to experiment since we go to higher order in the Cauchy

Determination of lifetimes and nonadiabatic correlations from measured dipole polarizabilities

International Nuclear Information System (INIS)

Curtis, Lorenzo J

2007-01-01

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

Black-Body Radiation Correction to the Polarizability of Helium

OpenAIRE

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

2011-01-01

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

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

Science.gov (United States)

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

2017-12-01

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

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

Science.gov (United States)

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

2017-09-01

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

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

International Nuclear Information System (INIS)

Zhao Xinyu; Wang Xiaoli; Lin Hai; Wang Zhiqiang

2008-01-01

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

Coating of tips for electrochemical scanning tunneling microscopy by means of silicon, magnesium, and tungsten oxides

Science.gov (United States)

Salerno, Marco

2010-09-01

Different combinations of metal tips and oxide coatings have been tested for possible operation in electrochemical scanning tunneling microscopy. Silicon and magnesium oxides have been thermally evaporated onto gold and platinum-iridium tips, respectively. Two different thickness values have been explored for both materials, namely, 40 and 120 nm for silicon oxide and 20 and 60 nm for magnesium oxide. Alternatively, tungsten oxide has been grown on tungsten tips via electrochemical anodization. In the latter case, to seek optimal results we have varied the pH of the anodizing electrolyte between one and four. The oxide coated tips have been first inspected by means of scanning electron microscopy equipped with microanalysis to determine the morphological results of the coating. Second, the coated tips have been electrically characterized ex situ for stability in time by means of cyclic voltammetry in 1 M aqueous KCl supporting electrolyte, both bare and supplemented with K3[Fe(CN)6] complex at 10 mM concentration in milliQ water as an analyte. Only the tungsten oxide coated tungsten tips have shown stable electrical behavior in the electrolyte. For these tips, the uncoated metal area has been estimated from the electrical current levels, and they have been successfully tested by imaging a gold grating in situ, which provided stable results for several hours. The successful tungsten oxide coating obtained at pH=4 has been assigned to the WO3 form.

Electro-optical parameters of bond polarizability model for aluminosilicates.

Science.gov (United States)

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

2006-04-06

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

Effect of TIPS placement on portal and splanchnic arterial blood flow in 4-dimensional flow MRI

Energy Technology Data Exchange (ETDEWEB)

Stankovic, Zoran [Northwestern University, Department of Radiology, Feinberg School of Medicine, Chicago, IL (United States); University Medical Center Freiburg, Department of Diagnostic Radiology and Medical Physics, Freiburg (Germany); Roessle, Martin; Schultheiss, Michael [University Medical Center Freiburg, Department of Gastroenterology, Freiburg (Germany); Euringer, Wulf; Langer, Mathias [University Medical Center Freiburg, Department of Diagnostic Radiology and Medical Physics, Freiburg (Germany); Salem, Riad; Barker, Alex; Carr, James; Collins, Jeremy D. [Northwestern University, Department of Radiology, Feinberg School of Medicine, Chicago, IL (United States); Markl, Michael [Northwestern University, Department of Radiology, Feinberg School of Medicine, Chicago, IL (United States); Northwestern University, Department of Biomedical Engineering, McCormick School of Engineering, Chicago, IL (United States)

2015-09-15

To assess changes in portal and splanchnic arterial haemodynamics in patients undergoing transjugular intrahepatic portosystemic shunt (TIPS) using four-dimensional (4D) flow MRI, a non-invasive, non-contrast imaging technique. Eleven patients undergoing TIPS implantation were enrolled. K-t GRAPPA accelerated non-contrast 4D flow MRI of the liver vasculature was applied with acceleration factor R = 5 at 3Tesla. Flow analysis included three-dimensional (3D) blood flow visualization using time-resolved 3D particle traces and semi-quantitative flow pattern grading. Quantitative evaluation entailed peak velocities and net flows throughout the arterial and portal venous (PV) systems. MRI measurements were taken within 24 h before and 4 weeks after TIPS placement. Three-dimensional flow visualization with 4D flow MRI revealed good image quality with minor limitations in PV flow. Quantitative analysis revealed a significant increase in PV flow (562 ± 373 ml/min before vs. 1831 ± 965 ml/min after TIPS), in the hepatic artery (176 ± 132 ml/min vs. 354 ± 140 ml/min) and combined flow in splenic and superior mesenteric arteries (770 ml/min vs. 1064 ml/min). Shunt-flow assessment demonstrated stenoses in two patients confirmed and treated at TIPS revision. Four-dimensional flow MRI might have the potential to give new information about the effect of TIPS placement on hepatic perfusion. It may explain some unexpected findings in clinical observation studies. (orig.)

Exploratory conformational study of (+)-catechin. Modeling of the polarizability and electric dipole moment.

Science.gov (United States)

Bentz, Erika N; Pomilio, Alicia B; Lobayan, Rosana M

2014-12-01

The extension of the study of the conformational space of the structure of (+)-catechin at the B3LYP/6-31G(d,p) level of theory is presented in this paper. (+)-Catechin belongs to the family of the flavan-3-ols, which is one of the five largest phenolic groups widely distributed in nature, and whose biological activity and pharmaceutical utility are related to the antioxidant activity due to their ability to scavenge free radicals. The effects of free rotation around all C-O bonds of the OH substituents at different rings are taken into account, obtaining as the most stable conformer, one that had not been previously reported. One hundred seven structures, and a study of the effects of charge delocalization and stereoelectronic effects at the B3LYP/6-311++G(d,p) level are reported by natural bond orbital analysis, streamlining the order of these structures. For further analysis of the structural and molecular properties of this compound in a biological environment, the calculation of polarizabilities, and the study of the electric dipole moment are performed considering the whole conformational space described. The results are analyzed in terms of accumulated knowledge for (4α → 6″, 2α → O → 1″)-phenylflavans and (+)-catechin in previous works, enriching the study of both types of structures, and taking into account the importance of considering the whole conformational space in modeling both the polarizability and the electric dipole moment, also proposing to define a descriptive subspace of only 16 conformers.

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

Energy Technology Data Exchange (ETDEWEB)

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

1989-05-01

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

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.)

Polarizability tensor and Kramers-Heisenberg induction

NARCIS (Netherlands)

Wijers, Christianus M.J.

2004-01-01

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

Polarizability of a crystal with impurities

International Nuclear Information System (INIS)

Goettig, S.

1985-09-01

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

Ab initio potential energy surface, electric-dipole moment, polarizability tensor, and theoretical rovibrational spectra in the electronic ground state of {sup 14}NH{sub 3}{sup +}

Energy Technology Data Exchange (ETDEWEB)

Yurchenko, Sergei N. [Technische Universitaet Dresden, Institut fuer Physikalische Chemie und Elektrochemie, D-01062 Dresden (Germany); Thiel, Walter [Max-Planck-Institut fuer Kohlenforschung, Kaiser-Wilhelm-Platz 1, D-45470 Muelheim an der Ruhr (Germany); Carvajal, Miguel [Departamento de Fisica Aplicada, Facultad de Ciencias Experimentales, Avenida de las Fuerzas Armadas s/n, Universidad de Huelva, E-21071 Huelva (Spain); Jensen, Per [Theoretische Chemie, Bergische Universitaet, D-42097 Wuppertal (Germany)], E-mail: jensen@uni-wuppertal.de

2008-05-04

We report the calculation of a six-dimensional CCSD(T)/aug-cc-pVQZ potential energy surface for the electronic ground state of NH{sub 3}{sup +} together with the corresponding CCSD(T)/aug-cc-pVTZ dipole moment and polarizability surface of {sup 14}NH{sub 3}{sup +}. These electronic properties have been computed on a large grid of molecular geometries. A number of newly calculated band centers are presented along with the associated electric-dipole transition moments. We further report the first calculation of vibrational matrix elements of the polarizability tensor components for {sup 14}NH{sub 3}{sup +}; these matrix elements determine the intensities of Raman transitions. In addition, the rovibrational absorption spectra of the {nu}{sub 2}, {nu}{sub 3}, {nu}{sub 4}, 2{nu}{sub 2}-{nu}{sub 2}, and {nu}{sub 2}+{nu}{sub 3}-{nu}{sub 2} bands have been simulated.

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

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

Blackbody-radiation correction to the polarizability of helium

International Nuclear Information System (INIS)

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

2011-01-01

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

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

Science.gov (United States)

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

2018-05-28

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

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...

More accurate X-ray scattering data of deeply supercooled bulk liquid water

Energy Technology Data Exchange (ETDEWEB)

Neuefeind, Joerg C [ORNL; Benmore, Chris J [Argonne National Laboratory (ANL); Weber, Richard [Argonne National Laboratory (ANL); Paschek, Dietmar [Rostock University, Rostock, Germany

2011-01-01

Deeply supercooled water droplets held container-less in an acoustic levitator are investigated with high energy X-ray scattering. The temperature dependence X-ray structure function is found to be non-linear. Comparison with two popular computer models reveals that structural changes are predicted too abrupt by the TIP5P model, while the rate of change predicted by TIP4P is in much better agreement with experiment. The abrupt structural changes predicted by the TIP5P model to occur in the temperature range between 260-240K as water approaches the homogeneous nucleation limit are unrealistic. Both models underestimate the distance between neighbouring oxygen atoms and overestimate the sharpness of the OO distance distribution, indicating that the strength of the H-bond is overestimated in these models.

MELD Score as a Predictor of Early Death in Patients Undergoing Elective Transjugular Intrahepatic Portosystemic Shunt (TIPS) Procedures

International Nuclear Information System (INIS)

Montgomery, Aaron; Ferral, Hector; Vasan, Rajiv; Postoak, Darren W.

2005-01-01

Purpose. To Evaluate the MELD score as a predictor of 30-day mortality in patients undergoing elective TIPS procedures. Methods. This was a retrospective, IRB-approved study. The medical records of all patients who underwent a TIPS procedure between May 1, 1999 and June 1, 2003 in a single institution were reviewed. Patients who underwent elective TIPS were selected. Elective TIPS was performed in 119 patients with a mean age of 55.1 (± 9.6) years. The MELD and Child-Pugh scores before TIPS, etiology of cirrhosis, portosystemic gradients before and after TIPS, procedure time, and procedural complications were obtained from the medical records. The MELD and Child-Pugh scores before TIPS were compared between the survivor group (SG) and the early death (EDG) group. The early death rate was calculated for MELD score subgroups (1-10, 11-17, 18-24, and >24). Data were analyzed using the Fisher exact test, chi-square test and independent-sample t-test. A p value of less than 0.05 was considered significant. Results. Technical success rate was 100%. The early death rate was 10.9% (13/119). The mean MELD scores before TIPS were 19.4 (± 5.9) (EDG) and 14 (± 4.2) (SG) (p = 0.025). The early death rate was highest in the pre-TIPS MELD > 24 subgroup. The Child-Pugh scores were 9.0 (± 1.6) (SG) and 9.8 ± 1.06 (EDG) (p 0.08). The mean portosystemic gradients before TIPS were 20.5 (± 7.7) mmHg (EDG) and 22.7 (± 7.3) (SG) (p > 1) and the mean portosystemic gradients after TIPS were 6.5 (± 3.5) (EDG) and 6.9 (± 2.4) (SG) (p > 1). The mean procedural times were 95.6 (± 8.4) min (EDG) and 89.2 (± 7.5) min (SG) (p > 1). No early death was attributed to a fatal complication during TIPS. Conclusion. The MELD score is useful in identifying patients at a higher risk of early death after an elective TIPS. On the basis of our results, we do not endorse elective TIPS in patients with MELD scores > 24

On the calculation and interpretation of covalency in the intensity parameters of 4f–4f transitions in Eu{sup 3+} complexes based on the chemical bond overlap polarizability

Energy Technology Data Exchange (ETDEWEB)

Moura, Renaldo T., E-mail: renaldotmjr@gmail.com; Carneiro Neto, Albano N.; Longo, Ricardo L.; Malta, Oscar L.

2016-02-15

The concepts of chemical bond overlap polarizability (α{sub OP}) and of specific ionic valence (υ) were used to characterize the Eu{sup 3+}–ligating atom bonds in complexes. The underlying chemical bond properties, namely, bond distance, overlap integral, force constant, and the energy excitation, were successfully calculated for the Eu{sup 3+}–ligating atom diatomic-like species under the influence of the molecular environment. The quantities α{sub OP} and υ were used to reshape and reinterpret the expressions of the forced electric dipole (FED) and the dynamic coupling (DC) mechanisms responsible for the intensity parameters of 4f–4f transitions. These parameters were calculated with this new approach for a series of Eu{sup 3+} complexes: [EuL{sub 3}L′] with L=AIND, BIND, TTA, BTFA, FOD, ABSe, ABSeCl, DPM and L′=(H{sub 2}O){sub 2}, NO{sub 3}, DPbpy, DBSO, TPPO, Phen, for which the experimental intensity parameters and some E{sub 00} (={sup 5}D{sub 0}→{sup 7}F{sub 0}) energies are available. Comparisons between the theoretical and experimental results suggest that this new methodology is reliable and an important step toward an approach to calculate the 4f–4f intensities free of adjustable parameters, which has been accomplished for complexes without aquo ligand. - Highlights: • New methodology to calculate intensity parameters of f–f transitions. • Inclusion of overlap polarizability (covalency) on dynamic coupling mechanism. • Analytical calculation of the charge factors in the ligand field Hamiltonian. • Step towards a parameter-free computational method for f–f intensities. • Interpretation and quantification of the intensity parameters in terms of covalency.

The Dependence of Amyloid‐β Dynamics on Protein Force Fields and Water Models

DEFF Research Database (Denmark)

Somavarapu, Arun Kumar; Kepp, Kasper Planeta

2015-01-01

We studied the dynamics of Aβ40, involved in Alzheimer's disease, by using 21 methods combined from Amber03, Amber99sb‐ILDN, Charmm27, Charmm22*, OPLS‐2001, OPLS‐2006, OPLS‐2008, Gromos96‐43a1, Gromos96‐53a6, Gromos96‐54a7, and the water models SPC, TIP3P, TIP4P. Major differences in the structur...

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...

Molecular-based Equation of State for TIP4P Water

Czech Academy of Sciences Publication Activity Database

Jirsák, Jan; Nezbeda, Ivo

2007-01-01

Roč. 136, č. 3 (2007), s. 310-316 ISSN 0167-7322 R&D Projects: GA AV ČR 1ET400720409; GA AV ČR IAA4072303 Institutional research plan: CEZ:AV0Z40720504 Keywords : equation of state * perturbation theory * primitive models Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 0.982, year: 2007

NH3 and NH4+ permeability in aquaporin-expressing Xenopus oocytes

DEFF Research Database (Denmark)

Holm, Lars M.; Jahn, Thomas Paul; Møller, Anders Laurell Blom

2005-01-01

We have shown recently, in a yeast expression system, that some aquaporins are permeable to ammonia. In the present study, we expressed the mammalian aquaporins AQP8, AQQP9, AQP3, AQP1 and a plant aquaporin TIP2;1 in Xenopus oocytes to study the transport of ammonia (NH3) and ammonium (NH4+) under...... inwards currents carried by NH4+. This conductivity increased as a sigmoid function of external [NH3]: for AQP8 at a bath pH (pH(e)) of 6.5, the conductance was abolished, at pH(e) 7.4 it was half maximal and at pH(e) 7.8 it saturated. NY4+ influx was associated with oocyte swelling. In comparison, native...... oocytes as well as AQP1 and tip2;1-expressing oocytes showed small currents that were associated with small and even negative volume changes. We conclude that AQP8, AQP9, AQP3, and TIP2;1, apart from being water channels, also support significant fluxes of NH3. These aquaporins could support NH4...

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

Electric field enhanced hydrogen storage on polarizable materials substrates

Science.gov (United States)

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

2010-01-01

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

TIPS bilateral noise reduction in 4D CT perfusion scans produces high-quality cerebral blood flow maps

Energy Technology Data Exchange (ETDEWEB)

Mendrik, Adrienne M; Van Ginneken, Bram; Viergever, Max A [Image Sciences Institute, University Medical Center Utrecht, Heidelberglaan 100, 3584 CX Utrecht (Netherlands); Vonken, Evert-jan; De Jong, Hugo W; Riordan, Alan; Van Seeters, Tom; Smit, Ewoud J; Prokop, Mathias, E-mail: a.m.mendrik@gmail.com [Radiology Department, University Medical Center Utrecht, Heidelberglaan 100, 3584 CX Utrecht (Netherlands)

2011-07-07

Cerebral computed tomography perfusion (CTP) scans are acquired to detect areas of abnormal perfusion in patients with cerebrovascular diseases. These 4D CTP scans consist of multiple sequential 3D CT scans over time. Therefore, to reduce radiation exposure to the patient, the amount of x-ray radiation that can be used per sequential scan is limited, which results in a high level of noise. To detect areas of abnormal perfusion, perfusion parameters are derived from the CTP data, such as the cerebral blood flow (CBF). Algorithms to determine perfusion parameters, especially singular value decomposition, are very sensitive to noise. Therefore, noise reduction is an important preprocessing step for CTP analysis. In this paper, we propose a time-intensity profile similarity (TIPS) bilateral filter to reduce noise in 4D CTP scans, while preserving the time-intensity profiles (fourth dimension) that are essential for determining the perfusion parameters. The proposed TIPS bilateral filter is compared to standard Gaussian filtering, and 4D and 3D (applied separately to each sequential scan) bilateral filtering on both phantom and patient data. Results on the phantom data show that the TIPS bilateral filter is best able to approach the ground truth (noise-free phantom), compared to the other filtering methods (lowest root mean square error). An observer study is performed using CBF maps derived from fifteen CTP scans of acute stroke patients filtered with standard Gaussian, 3D, 4D and TIPS bilateral filtering. These CBF maps were blindly presented to two observers that indicated which map they preferred for (1) gray/white matter differentiation, (2) detectability of infarcted area and (3) overall image quality. Based on these results, the TIPS bilateral filter ranked best and its CBF maps were scored to have the best overall image quality in 100% of the cases by both observers. Furthermore, quantitative CBF and cerebral blood volume values in both the phantom and the

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

International Nuclear Information System (INIS)

Saito, S.

1998-01-01

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

Phase coexistence properties of polarizable Stockmayer fluids

International Nuclear Information System (INIS)

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

1997-01-01

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

Compressive strength of dental composites photo-activated with different light tips

International Nuclear Information System (INIS)

Galvão, M R; Campos, E A; Rastelli, A N S; Andrade, M F; Caldas, S G F R; Calabrez-Filho, S; Bagnato, V S

2013-01-01

The aim of this study was to evaluate the compressive strength of microhybrid (Filtek™ Z250) and nanofilled (Filtek™ Supreme XT) composite resins photo-activated with two different light guide tips, fiber optic and polymer, coupled with one LED. The power density was 653 mW cm −2 when using the fiber optic light tip and 596 mW cm −2 with the polymer. After storage in distilled water at 37 ± 2 °C for seven days, the samples were subjected to mechanical testing of compressive strength in an EMIC universal mechanical testing machine with a load cell of 5 kN and speed of 0.5 mm min −1 . The statistical analysis was performed using ANOVA with a confidence interval of 95% and Tamhane’s test. The results showed that the mean values of compressive strength were not influenced by the different light tips (p > 0.05). However, a statistical difference was observed (p < 0.001) between the microhybrid composite resin photo-activated with the fiber optic light tip and the nanofilled composite resin. Based on these results, it can be concluded that microhybrid composite resin photo-activated with the fiber optic light tip showed better results than nanofilled, regardless of the tip used, and the type of the light tip did not influence the compressive strength of either composite. Thus, the presented results suggest that both the fiber optic and polymer light guide tips provide adequate compressive strength to be used to make restorations. However, the fiber optic light tip associated with microhybrid composite resin may be an interesting option for restorations mainly in posterior teeth. (paper)

Pion polarizability in a chiral quark model

International Nuclear Information System (INIS)

Volkov, M.K.; Ebert, D.

1981-01-01

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

Parametrization of 2,2,2-trifluoroethanol based on the generalized AMBER force field provides realistic agreement between experimental and calculated properties of pure liquid as well as water-mixed solutions.

Science.gov (United States)

Vymětal, Jiří; Vondrášek, Jiří

2014-09-04

We present a novel force field model of 2,2,2-trifluoroethanol (TFE) based on the generalized AMBER force field. The model was exhaustively parametrized to reproduce liquid-state properties of pure TFE, namely, density, enthalpy of vaporization, self-diffusion coefficient, and population of trans and gauche conformers. The model predicts excellently other liquid-state properties such as shear viscosity, thermal expansion coefficient, and isotropic compressibility. The resulting model describes unexpectedly well the state equation of the liquid region in the range of 100 K and 10 MPa. More importantly, the proposed TFE model was optimized for use in combination with the TIP4P/Ew and TIP4P/2005 water models. It does not manifest excessive aggregation, which is known for other models, and therefore, it is supposed to more realistically describe the behavior of TFE/water mixtures. This was demonstrated by means of the Kirkwood-Buff theory of solutions and reasonable agreement with experimental data. We explored a considerable part of the parameter space and systematically tested individual combinations of parameters for performance in combination with the TIP4P/Ew and TIP4P/2005 water models. We observed ambiguity in parameters describing pure liquid TFE; however, most of them failed for TFE/water mixtures. We clearly demonstrated the necessity for balanced TFE-TFE, TFE-water, and water-water interactions which can be acquired only by employing implicit polarization correction in the course of parametrization.

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

International Nuclear Information System (INIS)

Saha, Surajit; Ganguly, Jayanta; Ghosh, Manas

2015-01-01

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

Utilization of the inorganic exchangers ZrP and TiP in the treatment of industrial and radioactive wastes

International Nuclear Information System (INIS)

Manosso, Helena Cristina

2001-01-01

Nowadays, environmental preservation using technologies that do not attack it, generating non-toxic residues and reduced volumes, has been discussed. Hazardous effluents, containing metals, as chromium, have been poured in the rivers, degrading the water. Not different are the problems originated from some nuclear activities that generate wastes, as chemical research laboratories. Although those wastes are note poured in the environment, sometimes they are inadequately stored, what can cause serious accidents. To minimize this problem, those wastes must be treated by efficient techniques, as ion exchange. This method is easy of operating, separating and qualifying chemical species. Inorganic ion exchangers, in many cases, are the most indicated, since they present high chemical stability in oxidizing media, at high temperatures and at ionizing radiation. In this study, zirconium phosphate (ZrP) and titanium phosphate (TiP) have been chosen for the separation of chromium and cesium from wastes, analysed by the radioisotopes 51 Cr and 134 Cs, respectively. The inorganic ion exchangers were prepared to obtain the crystalline α-type, using silica-gel as support, to avoid column packing, that may occur due to the granulometry of the exchangers. Modifiers agents were used to improve the exchanger distribution on the support, increasing the contact surface and the interlayer distances. The exchangers were used in the H + and Na + forms. It was verified that the behavior of α-ZrP and α-TiP were similar, in both sorption and elution. The modifications in the exchangers provided an increase of 27% for 51 Cr sorption, related to that one without changes. The sorption percentage of Cr 3+ was 53.23% using ZrP-Si ion exchanger, and 83.31%, with ZrP-Si-HTMA-Na. For cesium, all the exchangers studied showed a sorption above 99% and an elution greater than 96% of the cesium retained. (author)

Effect of external pH on the cytoplasmic and vacuolar pHs in Mung bean root-tip cells

International Nuclear Information System (INIS)

Torimitsu, Keiichi; Yazaki, Yoshiaki; Nagasuka, Kinuyo; Ohta, Eiji; Sakata, Makoto

1984-01-01

The effect of the external pH on the intracellular pH in mung bean (Vigna mungo (L.) Hepper) root-tip cells was investigated with the 31 P nuclear magnetic resonance (NMR) method. The 31 P NMR spectra showed three peaks caused by cytoplasmic G-6-P, cytoplasmic Psub(i) and vacuolar Psub(i). The cytoplasmic and vacuolar pHs could be determined by comparing the Psub(i) chemical shifts with the titration curve. When the external pH was changed over a range from pH 3 to 10, the cytoplasmic pH showed smaller changes than the vacuolar pH, suggesting that the former is regulated more strictly than the latter. The H + -ATPase inhibitor, DCCD, caused the breakdown of the mechanism that regulates the intracellular pH. H + -ATPase appears to have an important part in the regulation of the intracellular pH. (author)

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

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

International Nuclear Information System (INIS)

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

2015-01-01

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

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

Energy Technology Data Exchange (ETDEWEB)

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

2015-01-21

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

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)

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.

Acute Genotoxic Effects of Effluent Water of Thermo-Power Plant “Kosova” In Tradescantia Pallida

Directory of Open Access Journals (Sweden)

I. R. Elezaj, L.B.Millaku, R.H. Imeri-Millaku, Q.I. Selimi, and K. Rr. Letaj

2011-09-01

Full Text Available The aim of this study was the evaluation of acute genotoxic effect of effluent water of thermo-power plant by means of Tradescantia root tips micronucleus test (MN, mitotic index and cell aberrations.   Tradescantia, was experimentally treated (for 24 h, with effluent water of thermo-power plant in different dilution ratios (negative control – distilled water; primary untreated effluent water and 1:1; 1:2; 1:3; 1:4; 1:5; 1:6 and 1:7 respectively. Number of aberrant cells, and frequency of micronuclei (MN, in meristematic root tip cells of treated plants (Tradescantia, were significantly increased (P<0.001; P<0.001 respectively, while the mitotic index in all treated plants was progressively decreased in comparison to the negative control. The results of present study indicate that Tradescantia root-tip micronucleus assay with direct exposure of intact plants is an appropriate method which enables to detect genotoxic effects of effluent waters.

Fe65 is required for Tip60-directed histone H4 acetylation at DNA strand breaks

Science.gov (United States)

Stante, Maria; Minopoli, Giuseppina; Passaro, Fabiana; Raia, Maddalena; Vecchio, Luigi Del; Russo, Tommaso

2009-01-01

Fe65 is a binding partner of the Alzheimer's β-amyloid precursor protein APP. The possible involvement of this protein in the cellular response to DNA damage was suggested by the observation that Fe65 null mice are more sensitive to genotoxic stress than WT counterpart. Fe65 associated with chromatin under basal conditions and its involvement in DNA damage repair requires this association. A known partner of Fe65 is the histone acetyltransferase Tip60. Considering the crucial role of Tip60 in DNA repair, we explored the hypothesis that the phenotype of Fe65 null cells depended on its interaction with Tip60. We demonstrated that Fe65 knockdown impaired recruitment of Tip60-TRRAP complex to DNA double strand breaks and decreased histone H4 acetylation. Accordingly, the efficiency of DNA repair was decreased upon Fe65 suppression. To explore whether APP has a role in this mechanism, we analyzed a Fe65 mutant unable to bind to APP. This mutant failed to rescue the phenotypes of Fe65 null cells; furthermore, APP/APLP2 suppression results in the impairment of recruitment of Tip60-TRRAP complex to DNA double strand breaks, decreased histone H4 acetylation and repair efficiency. On these bases, we propose that Fe65 and its interaction with APP play an important role in the response to DNA damage by assisting the recruitment of Tip60-TRRAP to DNA damage sites. PMID:19282473

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

NARCIS (Netherlands)

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

2012-01-01

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

Pion polarizability in a chiral quark model

International Nuclear Information System (INIS)

Ebert, D.; Volkov, M.K.

1981-01-01

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

Pion polarizability in a chiral quark model

International Nuclear Information System (INIS)

Volkov, M.K.; Ehbert, D.

1981-01-01

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

Stability of the ammonium-p-tert-butylcalix[4]arene-tetrakis (N,N-diethylacetamide) complex in nitrobenzene saturated with water

International Nuclear Information System (INIS)

Makrlik, E.

2006-01-01

From extraction experiments and γ-activity measurements, the extraction constant corresponding to the equilibrium NH 4 + (aq)+NaL + (nb) ↔ NH 4 L + (nb)+Na + (aq) taking place in the two-phase water-nitrobenzene system (L = p-tert-butylcalix[4]arene-tetrakis (N,N-diethylacetamide); aq = aqueous phase, nb = nitrobenzene phase) was evaluated as logK ex (NH 4 + ,NaL + ) = -1.8. Further, the stability constant of the p-tert-butylcalix[4]arene-tetrakis (N,N-diethylacetamide)-ammonium complex in nitrobenzene saturated with water was calculated for a temperature of 25 deg C: logβ nb (NH 4 L + ) = 6.7. (author)

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

International Nuclear Information System (INIS)

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

1996-01-01

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

Effect of impurities on the two-dimensional electron gas polarizability

International Nuclear Information System (INIS)

Nkoma, J.S.

1980-06-01

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

pH-Dependent Surface Chemistry from First Principles: Application to the BiVO4(010)-Water Interface.

Science.gov (United States)

Ambrosio, Francesco; Wiktor, Julia; Pasquarello, Alfredo

2018-03-28

We present a theoretical formulation for studying the pH-dependent interfacial coverage of semiconductor-water interfaces through ab initio electronic structure calculations, molecular dynamics simulations, and the thermodynamic integration method. This general methodology allows one to calculate the acidity of the individual adsorption sites on the surface and consequently the pH at the point of zero charge, pH PZC , and the preferential adsorption mode of water molecules, either molecular or dissociative, at the semiconductor-water interface. The proposed method is applied to study the BiVO 4 (010)-water interface, yields a pH PZC in excellent agreement with the experimental characterization. Furthermore, from the calculated p K a values of the individual adsorption sites, we construct an ab initio concentration diagram of all adsorbed species at the interface as a function of the pH of the aqueous solution. The diagram clearly illustrates the pH-dependent coverage of the surface and indicates that protons are found to be significantly adsorbed (∼1% of available sites) only in highly acidic conditions. The surface is found to be mostly covered by molecularly adsorbed water molecules in a wide interval of pH values ranging from 2 to 8. Hydroxyl ions are identified as the dominant adsorbed species at pH larger than 8.2.

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).

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.

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

DEFF Research Database (Denmark)

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

2017-01-01

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

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

Science.gov (United States)

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

2018-02-14

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

Deuteron polarizability and S-wave π+d scattering at energies below 1 keV

International Nuclear Information System (INIS)

Pupyshev, V.V.

1987-01-01

The influence of deuteron polarizability on the S-wave π + d-scattering in a low-energy limit is explored in the framework of the variable phase method. It is shown that the nonoscillating part of the S-wave cross section of π + d-scattering has a deep and sharp minimum in the energy region ∼ 0.4 keV

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

Hyperon polarizabilities in the bound-state soliton model

International Nuclear Information System (INIS)

Gobbi, C.; Scoccola, N.N.

1996-01-01

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

Polarizable atomistic calculation of site energy disorder in amorphous Alq3.

Science.gov (United States)

Nagata, Yuki

2010-02-01

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

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

Science.gov (United States)

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

2018-01-28

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

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.

A quantitative prediction model of SCC rate for nuclear structure materials in high temperature water based on crack tip creep strain rate

International Nuclear Information System (INIS)

Yang, F.Q.; Xue, H.; Zhao, L.Y.; Fang, X.R.

2014-01-01

Highlights: • Creep is considered to be the primary mechanical factor of crack tip film degradation. • The prediction model of SCC rate is based on crack tip creep strain rate. • The SCC rate calculated at the secondary stage of creep is recommended. • The effect of stress intensity factor on SCC growth rate is discussed. - Abstract: The quantitative prediction of stress corrosion cracking (SCC) of structure materials is essential in safety assessment of nuclear power plants. A new quantitative prediction model is proposed by combining the Ford–Andresen model, a crack tip creep model and an elastic–plastic finite element method. The creep at the crack tip is considered to be the primary mechanical factor of protective film degradation, and the creep strain rate at the crack tip is suggested as primary mechanical factor in predicting the SCC rate. The SCC rates at secondary stage of creep are recommended when using the approach introduced in this study to predict the SCC rates of materials in high temperature water. The proposed approach can be used to understand the SCC crack growth in structural materials of light water reactors

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.

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

Bent versus straight tips in micropulsed longitudinal phacoemulsification.

Science.gov (United States)

Stagg, Brian C; Gupta, Isha; Cahoon, Judd; Ronquillo, Cecinio; Shi, Dallas; Zaugg, Brian; Gardiner, Gareth; Barlow, William R; Pettey, Jeff H; Aabid Farukhi, M; Jensen, Jason; Olson, Randall J

2015-10-01

The aim of this study was to evaluate bent and straight phacoemulsification tips to determine which tip is more efficient in removal of lens fragments, using micropulsed longitudinal ultrasound in phacoemulsification. In vitro laboratory study. The John A. Moran Eye Center Laboratories, University of Utah, Salt Lake City, Utah, was the study setting. Pig lenses hardened in a manner comparable with dense human cataracts were cut into 2-mm cubes and removed with micropulsed longitudinal ultrasound using settings previously shown to be optimally efficient (6 milliseconds on and 6 milliseconds off for a bent tip). To verify this time as most efficient for a straight tip, we also tested times of 5, 6, and 7 milliseconds time on and off. The tips were either straight or with a 20-degree bend. Twenty cubes were used for each comparative run. For the straight tip, 6 milliseconds on (1.56 ± 0.815 seconds) was significantly more efficient than 7 milliseconds on (2.45 ± 1.56 seconds, p = 0.001) and not significantly more efficient than 5 milliseconds on (1.69 ± 0.86 seconds, p = 0.43). Five milliseconds off time (1.45 ± 0.76s) was more efficient than 6 milliseconds (2.06 ± 1.37 seconds, p = 0.004) and 7 milliseconds off (2.18 ± 1.24s, p = 0.001). The straight tip was more efficient than the bent tip (1.38 ± 0.83 versus 2.93 ± 2.14 seconds, p = 0.006). Results are contrary to accepted common belief. Micropulsed longitudinal phacoemulsification is more efficient with a straight rather than a bent tip. Copyright © 2015 Canadian Ophthalmological Society. Published by Elsevier Inc. All rights reserved.

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

International Nuclear Information System (INIS)

Briand, P.

1992-01-01

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

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

Energy Technology Data Exchange (ETDEWEB)

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

2012-12-15

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

Polarizability and Aqueous Solvation of the Sulfate Dianion

Czech Academy of Sciences Publication Activity Database

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

2003-01-01

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

Pion polarizability in a chiral quark model

International Nuclear Information System (INIS)

Volkov, M.K.; Ehbert, D.

1980-01-01

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

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

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.

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

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

Ergonomic factors related to drop-off detection with the long cane: effects of cane tips and techniques.

Science.gov (United States)

Kim, Dae Shik; Emerson, Robert S Wall; Curtis, Amy B

2010-06-01

This study examined the effect of cane tips and cane techniques on drop-off detection with the long cane. Blind pedestrians depend on a long cane to detect drop-offs. Missing a drop-off may result in falls or collision with moving vehicles in the street. Although cane tips appear to affect a cane user's ability to detect drop-offs, few experimental studies have examined such effect. A repeated-measures design with block randomization was used for the study. Participants were 17 adults who were legally blind and had no other disabilities. Participants attempted to detect the drop-offs of varied depths using different cane tips and cane techniques. Drop-off detection rates were similar between the marshmallow tip (77.0%) and the marshmallow roller tip (79.4%) when both tips were used with the constant contact technique, p = .294. However, participants detected drop-offs at a significantly higher percentage when they used the constant contact technique with the marshmallow roller tip (79.4%) than when they used the two-point touch technique with the marshmallow tip (63.2%), p marshmallow roller tip (perceived as a less advantageous tip) was more effective than the two-point touch technique used with a marshmallow tip (perceived as a more advantageous tip) in detecting drop-offs. The findings of the study may help cane users and orientation and mobility specialists select appropriate cane techniques and cane tips in accordance with the cane user's characteristics and the nature of the travel environment.

Topotactic changes on η-Mo4O11 caused by biased atomic force microscope tip and cw-laser

International Nuclear Information System (INIS)

Borovšak, Miloš; Šutar, Petra; Goreshnik, Evgeny; Mihailovic, Dragan

2015-01-01

Highlights: • We report influencing electronic properties of η-Mo 4 O 11 . • With the biased AFM tip we induce the surface potential changes on η-Mo 4 O 11 . • We used cw-laser to induced similar effect on surface potential on η-Mo 4 O 11 . • We do not influence the surface and topography of the samples. • No change in topography of samples indicates the topotactic transformation. - Abstract: We present topotactic changes on Mo 4 O 11 crystals induced by a biased atomic force microscope tip and continuous laser. The transformation does not change the topography of the samples, while the surface potential shows remarkable changes on areas where the biased AFM tip was applied. No structural changes were observed by Raman spectroscopy, but AFM scans revealed changes to surface potential due to laser illumination. The observed phenomenon could be potentially useful for memristive memory devices considering the fact that properties of other molybdenum oxides vary from metallic to insulators.

Contributions of polarizabilities to four basis polarizations of electromagnetic media

International Nuclear Information System (INIS)

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

1999-01-01

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

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

Molecular Characterization of LRB7 Gene and a Water Channel Protein TIP2 in Chorispora bungeana

Directory of Open Access Journals (Sweden)

Ming Li

2016-01-01

Full Text Available Background. Water channel proteins, also called aquaporins, are integral membrane proteins from major intrinsic protein (MIP family and involved in several pathways including not only water transport but also cell signaling, reproduction, and photosynthesis. The full cDNA and protein sequences of aquaporin in Chorispora bungeana Fisch. & C.A. Mey (C. bungeana are still unknown. Results. In this study, PCR and rapid amplification of cDNA ends approaches were used to clone the full cDNA of LRB7 (GenBank accession number: EU636988 of C. bungeana. Sequence analysis indicated that it was 1235 bp, which had two introns and encoded a protein of 250 amino acids. Structure analysis revealed that the protein had two conserved NPA motifs, one of which is MIP signature sequence (SGxHxNPAVT, six membrane helix regions, and additional membrane-embedded domains. Phylogenetic analysis suggested that the protein was from TIP2 subgroup. Surprisingly, semiquantitative RT-PCR experiment and western blot analysis showed that LRB7 and TIP2 were only detectable in roots, unlike Arabidopsis and Raphanus. Connecting with our previous studies, LRB7 was supported to associate with chilling-tolerance in C. bungeana. Conclusion. This is the first time to characterize the full sequences of LRB7 gene and water channel protein in C. bungeana. Our findings contribute to understanding the water transports in plants under low temperatures.

Variables decreasing tip movement of peripherally inserted central catheters in pediatric patients.

Science.gov (United States)

Gnannt, Ralph; Connolly, Bairbre L; Parra, Dimitri A; Amaral, Joao; Moineddin, Rahim; Thakor, Avnesh S

2016-10-01

The position of the tip of a peripherally inserted central catheter (PICC) is crucial; malposition can lead to malfunction of the line or life-threatening events (e.g., arrhythmias, perforation). To determine what factors other than arm position and accessed vein might influence the tip position of a PICC. Inclusion criteria were upper limb PICC placement, body weight central tip movement in rib units. We included 112 children who received a PICC (42 girls/70 boys, mean age 31±13 months, mean weight 6.5±4.9 kg). The overall range of central tip movement was -1 to +4 rib units (mean +0.8±0.7 rib units). Silicone PICCs moved significantly less than polyurethane PICCs (Pcentral tip movement of a PICC (P>0.05). Silicone PICCs and PICCs inserted into the cephalic vein move less than PICCs made of polyurethane and PICCs inserted into the brachial and basilic veins. These findings might assist operators in deciding which PICC to place in children in a given clinical context.

Communication: Minimum in the thermal conductivity of supercooled water: A computer simulation study

Energy Technology Data Exchange (ETDEWEB)

Bresme, F., E-mail: f.bresme@imperial.ac.uk [Chemical Physics Section, Department of Chemistry, Imperial College, London SW7 2AZ, United Kingdom and Department of Chemistry, Norwegian University of Science and Technology, Trondheim 7491 (Norway); Biddle, J. W.; Sengers, J. V.; Anisimov, M. A. [Institute for Physical Science and Technology, and Department of Chemical and Biomolecular Engineering, University of Maryland, College Park, Maryland 20742 (United States)

2014-04-28

We report the results of a computer simulation study of the thermodynamic properties and the thermal conductivity of supercooled water as a function of pressure and temperature using the TIP4P-2005 water model. The thermodynamic properties can be represented by a two-structure equation of state consistent with the presence of a liquid-liquid critical point in the supercooled region. Our simulations confirm the presence of a minimum in the thermal conductivity, not only at atmospheric pressure, as previously found for the TIP5P water model, but also at elevated pressures. This anomalous behavior of the thermal conductivity of supercooled water appears to be related to the maximum of the isothermal compressibility or the minimum of the speed of sound. However, the magnitudes of the simulated thermal conductivities are sensitive to the water model adopted and appear to be significantly larger than the experimental thermal conductivities of real water at low temperatures.

Communication: Minimum in the thermal conductivity of supercooled water: A computer simulation study

International Nuclear Information System (INIS)

Bresme, F.; Biddle, J. W.; Sengers, J. V.; Anisimov, M. A.

2014-01-01

We report the results of a computer simulation study of the thermodynamic properties and the thermal conductivity of supercooled water as a function of pressure and temperature using the TIP4P-2005 water model. The thermodynamic properties can be represented by a two-structure equation of state consistent with the presence of a liquid-liquid critical point in the supercooled region. Our simulations confirm the presence of a minimum in the thermal conductivity, not only at atmospheric pressure, as previously found for the TIP5P water model, but also at elevated pressures. This anomalous behavior of the thermal conductivity of supercooled water appears to be related to the maximum of the isothermal compressibility or the minimum of the speed of sound. However, the magnitudes of the simulated thermal conductivities are sensitive to the water model adopted and appear to be significantly larger than the experimental thermal conductivities of real water at low temperatures

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.

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

On the dynamic polarizability of atoms

International Nuclear Information System (INIS)

Nuroh, K.; Zaremba, E.

1989-04-01

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

Measuring water and sediment discharge from a road plot with a settling basin and tipping bucket

Science.gov (United States)

Thomas A. Black; Charles H. Luce

2013-01-01

A simple empirical method quantifies water and sediment production from a forest road surface, and is well suited for calibration and validation of road sediment models. To apply this quantitative method, the hydrologic technician installs bordered plots on existing typical road segments and measures coarse sediment production in a settling tank. When a tipping bucket...

Sports Dehydration Safety Tips

Science.gov (United States)

Sports Dehydration Safety Tips Everything you need to know to keep your kids safe from dehydration when playing sports. To keep kids in top ... to stay hydrated by drinking plenty of fluids. Dehydration occurs when a body loses more water than ...

Electric dipole moments and polarizabilities of small Bi{sub n} (n = 2-24, 40, 80) clusters

Energy Technology Data Exchange (ETDEWEB)

Zhang, Song; Yuan, Hong Kuan; Chen, Hong; Wu, Bo [School of Physical Science and Technology, Southwest University, Chongqing 400715 (China); Kuang, An Long [School of Physical Science and Technology, Southwest University, Chongqing 400715 (China); School of Physical Science and Technology, Suzhou University, Suzhou 215006 (China)

2012-01-15

The electric dipole moments (EDMs) and polarizabilities of small Bi{sub n} (n = 2-24, 40, 80) clusters are investigated by the finite field method within density functional theory (DFT). The results show that both dipole moments and polarizabilities have even-odd oscillation behaviors, and they strongly depend on geometrical structures and electronic structures. High symmetry structure prohibits the occurrence of EDMs on Bi clusters. The increasing polarizabilities of Bi clusters are attributed to the inherent novel chain-like geometrical evolution, which is significantly different from the characters observed in metal clusters or semiconductor clusters. (Copyright copyright 2012 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

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

Science.gov (United States)

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

2015-11-28

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.

Correlation and relativistic effects for the 4f-nl and 5p-nl multipole transitions in Er-like tungsten

International Nuclear Information System (INIS)

Safronova, U. I.; Safronova, A. S.

2011-01-01

Wavelengths, transition rates, and line strengths are calculated for the multipole (E1, M1, E2, M2, E3, and M3) transitions between the excited [Cd]4f 13 5p 6 nl, [Cd]4f 14 5p 5 nl configurations and the ground [Cd]4f 14 5p 6 state in Er-like W 6+ ion ([Cd]=[Kr]4d 10 5s 2 ). In particular, the relativistic many-body perturbation theory (RMBPT), including the Breit interaction, is used to evaluate energies and transition rates for multipole transitions in this hole-particle system. This method is based on the relativistic many-body perturbation theory that agrees with multiconfiguration Dirac-Fock (MCDF) calculations in lowest order, and includes all second-order correlation corrections and corrections from negative-energy states. The calculations start from a [Cd]4f 14 5p 6 Dirac-Fock (DF) potential. First-order perturbation theory is used to obtain intermediate-coupling coefficients, and second-order RMBPT is used to determine the multipole matrix elements needed for calculations of other atomic properties such as line strengths and transition rates. In addition, core multipole polarizability is evaluated in random-phase and DF approximations. The comparison with available data is demonstrated.

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

International Nuclear Information System (INIS)

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

2007-01-01

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

Raman polarizabilities of the ν2, ν5 bands of CD3Cl

International Nuclear Information System (INIS)

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

1985-01-01

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

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.

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

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

Directory of Open Access Journals (Sweden)

A. Leonov

2014-11-01

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

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

Energy Technology Data Exchange (ETDEWEB)

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

2012-07-01

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

Photolysis of 2,4,6-trinitrotoluene in seawater and estuary water: Impact of pH, temperature, salinity, and dissolved organic matter

International Nuclear Information System (INIS)

Luning Prak, Dianne J.; Breuer, James E.T.; Rios, Evelyn A.; Jedlicka, Erin E.; O'Sullivan, Daniel W.

2017-01-01

The influence of salinity, pH, temperature, and dissolved organic matter on the photolysis rate of 2,4,6-trinitrotoluene (TNT) in marine, estuary, and laboratory-prepared waters was studied using a Suntest CPS +® solar simulator equipped with optical filters. TNT degradation rates were determined using HPLC analysis, and products were identified using LC/MS. Minimal or no TNT photolysis occurred under a 395-nm long pass filter, but under a 295-nm filter, first-order TNT degradation rate constants and apparent quantum yields increased with increasing salinity in both natural and artificial seawater. TNT rate constants increased slightly with increasing temperature (10 to 32 °C) but did not change significantly with pH (6.4 to 8.1). The addition of dissolved organic matter (up to 5 mg/L) to ultrapure water, artificial seawater, and natural seawater increased the TNT photolysis rate constant. Products formed by TNT photolysis in natural seawater were determined to be 2,4,6-trinitrobenzaldehyde, 1,3,5-trinitrobenzene, 2,4,6-trinitrobenzoic acid, and 2-amino-4,6-dinitrobenzoic acid. - Highlights: • 2,4,6-trinitrotoluene (TNT) was photolyzed in marine, estuary, & laboratory waters. • TNT photolysis rates increased with increasing salinity & dissolved organic matter. • Temperature and pH had minimal impact on TNT photolysis in marine waters. • In seawater, TNT photolysis produced 1,3,5-trinitrobenzene & trinitrobenzaldehyde. • Polar products were 2,4,6-trinobenzoic acid & 2-amino-4,6-dinitrobenzoic acid.

Molecular polarizabilities and susceptibilities from Frost-model wavefunctions

International Nuclear Information System (INIS)

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

1975-01-01

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

The role of crack tip opening in corrosion fatigue for the ductile ferritic steel-water system

International Nuclear Information System (INIS)

Tomkins, B.

1977-01-01

Water vapour or a water environment can dramatically reduce the fatigue strength of structural alloys, including aluminium and steel, and this reduction can be often related to the effect of the environment on crack initiation. More recently, however, under certain circumstances, it has become clear that fatigue crack growth rates can also be increased. A limited examination of crack tip openings in ductile steels under corrosion fatigue conditions, indicates that it may be possible to develop more physically based design rules for components which operate in some aqueous environments (author)

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

International Nuclear Information System (INIS)

Ganguly, Jayanta; Ghosh, Manas

2015-01-01

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

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

Energy Technology Data Exchange (ETDEWEB)

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

2016-05-14

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

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

Accurate Computation of Electric Field Enhancement Factors for Metallic Nanoparticles Using the Discrete Dipole Approximation

Directory of Open Access Journals (Sweden)

DePrince A

2010-01-01

Full Text Available Abstract We model the response of nanoscale Ag prolate spheroids to an external uniform static electric field using simulations based on the discrete dipole approximation, in which the spheroid is represented as a collection of polarizable subunits. We compare the results of simulations that employ subunit polarizabilities derived from the Clausius–Mossotti relation with those of simulations that employ polarizabilities that include a local environmental correction for subunits near the spheroid’s surface [Rahmani et al. Opt Lett 27: 2118 (2002]. The simulations that employ corrected polarizabilities give predictions in very good agreement with exact results obtained by solving Laplace’s equation. In contrast, simulations that employ uncorrected Clausius–Mossotti polarizabilities substantially underestimate the extent of the electric field “hot spot” near the spheroid’s sharp tip, and give predictions for the field enhancement factor near the tip that are 30 to 50% too small.

Accurate Computation of Electric Field Enhancement Factors for Metallic Nanoparticles Using the Discrete Dipole Approximation

Science.gov (United States)

2010-01-01

We model the response of nanoscale Ag prolate spheroids to an external uniform static electric field using simulations based on the discrete dipole approximation, in which the spheroid is represented as a collection of polarizable subunits. We compare the results of simulations that employ subunit polarizabilities derived from the Clausius–Mossotti relation with those of simulations that employ polarizabilities that include a local environmental correction for subunits near the spheroid’s surface [Rahmani et al. Opt Lett 27: 2118 (2002)]. The simulations that employ corrected polarizabilities give predictions in very good agreement with exact results obtained by solving Laplace’s equation. In contrast, simulations that employ uncorrected Clausius–Mossotti polarizabilities substantially underestimate the extent of the electric field “hot spot” near the spheroid’s sharp tip, and give predictions for the field enhancement factor near the tip that are 30 to 50% too small. PMID:20672062

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.

CPAP Tips

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Full Text Available ... sleeping? Here are some tips from the U.S. Food and Drug Administration (FDA) on how to safely and effectively use your CPAP device. Category ... Ambulance Service 21,588 views 4:34 Obstructive Sleep Apnea ...

Magnetic polarizabilities of light mesons in SU(3 lattice gauge theory

Directory of Open Access Journals (Sweden)

E.V. Luschevskaya

2015-09-01

Full Text Available We investigate the ground state energies of neutral pseudoscalar and vector meson in SU(3 lattice gauge theory in the strong abelian magnetic field. The energy of ρ0 meson with zero spin projection sz=0 on the axis of the external magnetic field decreases, while the energies with non-zero spins sz=−1 and +1 increase with the field. The energy of π0 meson decreases as a function of the magnetic field. We calculate the magnetic polarizabilities of pseudoscalar and vector mesons for lattice volume 184. For ρ0 with spin |sz|=1 and π0 meson the polarizabilities in the continuum limit have been evaluated. We do not observe any evidence in favour of tachyonic mode existence.

Potential of mean force for ion pairs in non-aqueous solvents. Comparison of polarizable and non-polarizable MD simulations

Science.gov (United States)

Odinokov, A. V.; Leontyev, I. V.; Basilevsky, M. V.; Petrov, N. Ch.

2011-01-01

Potentials of mean force (PMF) are calculated for two model ion pairs in two non-aqueous solvents. Standard non-polarizable molecular dynamics simulation (NPMD) and approximate polarizable simulation (PMD) are implemented and compared as tools for monitoring PMF profiles. For the polar solvent (dimethylsulfoxide, DMSO) the PMF generated in terms of the NPMD reproduces fairly well the refined PMD-PMF profile. For the non-polar solvent (benzene) the conventional NPMD computation proves to be deficient. The validity of the correction found in terms of the approximate PMD approach is verified by its comparison with the result of the explicit PMD computation in benzene. The shapes of the PMF profiles in DMSO and in benzene are quite different. In DMSO, owing to dielectric screening, the PMF presents a flat plot with a shallow minimum positioned in the vicinity of the van der Waals contact of the ion pair. For the benzene case, the observed minimum proves to be unexpectedly deep, which manifests the formation of a tightly-binded contact ion pair. This remarkable effect arises owing to the strong electrostatic interaction that is incompletely screened by a non-polar medium. The PMFs for the binary benzene/DMSO mixtures display intermediate behaviour depending on the DMSO content.

Tip-over Prevention: Adaptive Control Development

Science.gov (United States)

2015-05-30

Tip-over Prevention: Adaptive Control Development Leah Kelley Massachusetts Institute of Technology Cambridge, MA 02139 Email: lckelley@mit.edu Kurt...Papadopoulos and D. Rey, Proc. IEEE ICRA, vol.4, 1996, pp. 3111. [7] S. Ali, A. Moosavian, and K. Alipour, Robotics, Automation and Mechatronics , 2006 IEEE Conf...on, 2006, pp. 1–6. [8] K. Talke, L. Kelley, P. Longhini, and G. Catron, Proc. SPIE 9084, Unmanned Systems Technology XVI, June 2014, pp. 90 840L–11

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

Tip Clearance Control Using Plasma Actuators

Science.gov (United States)

2007-03-01

Clearance Control Using Plasma Actuators 4 posed by Denton (1993). A number of investigators have used partial shrouds, or " winglet " designs to...SDBD actuator Plasma enhanced aerodynamics has been demonstrated in a range of applications involving sepa- ration control, lift enhancement, drag... aerodynamic benefits of a squealer tip geometry. Specifically, the squealer tip is known to reduce the discharge coefficient of the tip gap, thereby

Tip studies using CFD and comparison with tip loss models

DEFF Research Database (Denmark)

Hansen, Martin Otto Laver; Johansen, J.

2004-01-01

The flow past a rotating LM8.2 blade equipped with two different tips are computed using CFD. The different tip flows are analysed and a comparison with two different tip loss models is made. Keywords: tip flow, aerodynamics, CFD......The flow past a rotating LM8.2 blade equipped with two different tips are computed using CFD. The different tip flows are analysed and a comparison with two different tip loss models is made. Keywords: tip flow, aerodynamics, CFD...

Near-threshold deuteron photodisintegration: An indirect determination of the Gerasimov-Drell-Hearn sum rule and forward spin polarizability (γ0) for the deuteron at low energies

International Nuclear Information System (INIS)

Ahmed, M. W.; Blackston, M. A.; Perdue, B. A.; Tornow, W.; Weller, H. R.; Norum, B.; Sawatzky, B.; Prior, R. M.; Spraker, M. C.

2008-01-01

It is shown that a measurement of the analyzing power obtained with linearly polarized γ-rays and an unpolarized target can provide an indirect determination of two physical quantities. These are the Gerasimov-Drell-Hearn (GDH) sum rule integrand for the deuteron and the sum rule integrand for the forward spin polarizability (γ 0 ) near photodisintegration threshold. An analysis of data for the d(γ-vector,n)p reaction and other experiments is presented. A fit to the world data analyzed in this manner gives a GDH integral value of -603±43μb between the photodisintegration threshold and 6 MeV. This result is the first confirmation of the large contribution of the 1 S 0 (M1) transition predicted for the deuteron near photodisintegration threshold. In addition, a sum rule value of 3.75±0.18 fm 4 for γ 0 is obtained between photodisintegration threshold and 6 MeV. This is a first indirect confirmation of the leading-order effective field theory prediction for the forward spin-polarizability of the deuteron

Virtual Compton scattering and the generalized polarizabilities of the proton at Q²=0.92 and 1.76 GeV²

OpenAIRE

Fonvieille, H; Laveissiere, G; Degrande, N; Jaminion, S; Jutier, C; Todor, L; Di Salvo, R; Van Hoorebeke, Luc; Alexa, LC; Anderson, BD; Aniol, KA; Arundell, K; Audit, G; Auerbach, L; Baker, FT

2012-01-01

Virtual Compton scattering (VCS) on the proton has been studied at the Jefferson Laboratory using the exclusive photon electroproduction reaction ep -> ep gamma. This paper gives a detailed account of the analysis which has led to the determination of the structure functions P-LL - P-TT/epsilon and P-LT and the electric and magnetic generalized polarizabilities (GPs) alpha(E) (Q(2)) and beta(M) (Q(2)) at values of the four-momentum transfer squared Q(2) = 0.92 and 1.76 GeV2. These data, toget...

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.

Pre-Liver Transplant: Tips Versus Distal Splenorenal Shunt

Directory of Open Access Journals (Sweden)

Thomas W. Faust

1997-01-01

Full Text Available Recurrent variceal bleeding in liver transplant candidates with end-stage liver disease can complicate or even prohibit a subsequent transplant procedure (OLT. Endoscopic sclero-therapy and medical therapy are considered as first-line management with surgical shunts reserved for refractory situations. Surgical shunts can be associated with a high mortality in this population and may complicate subsequent OLT. The transjugular intrahepatic portosystemic shunt (TIPS has been recommended in these patients as a bridge to OLT. This is a new modality that has not been compared with previously established therapies such as the distal splenorenal shunt (DSRS. In this study we report our experience with 35 liver transplant recipients who had a previous TIPS (18 patients or DSRS (17 patients for variceal bleeding. The TIPS group had a significantly larger proportion of critically ill and Child-Pugh C patients. Mean operating time was more prolonged in the DSRS group (P=0.014 but transfusion requirements were similar. Intraoperative portal vein blood flow measurements averaged 2132±725 ml/min in the TIPS group compared with 1120±351ml/min in the DSRS group (P<0.001. Arterial flows were similar. Mean ICU and hospital stays were similar. There were 3 hospital mortalities in the DSRS group and none in the TIPS group (P=0.1. We conclude that TIPS is a valuable tool in the management of recurrent variceal bleeding prior to liver transplantation. Intra0Perative hemodynamic measurements suggest a theoretical advantage with TIPS. In a group of patients with advanced liver disease we report an outcome that is similar to patients treated with DSRS prior to liver transplantation. The role of TIPS in the treatment of nontransplant candidates remains to be clarified.

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.

Tip-modified Propellers

DEFF Research Database (Denmark)

Andersen, Poul

1999-01-01

The paper deals with tip-modified propellers and the methods which, over a period of two decades, have been applied to develop such propellers. The development is driven by the urge to increase the efficiency of propellers and can be seen as analogous to fitting end plates and winglets to aircraft...... propeller, have efficiency increases of a reasonable magnitude in both open-water and behind-ship conditions....

Nucleon polarizabilities from deuteron Compton scattering within a Green's function hybrid approach

Energy Technology Data Exchange (ETDEWEB)

Hildebrandt, R.P.; Hemmert, T.R. [Technische Universitaet Muenchen, Institut fuer Theoretische Physik (T39), Physik-Department, Garching (Germany); Griesshammer, H.W. [Technische Universitaet Muenchen, Institut fuer Theoretische Physik (T39), Physik-Department, Garching (Germany); Universitaet Erlangen-Nuernberg, Institut fuer Theoretische Physik III, Naturwissenschaftliche Fakultaet I, Erlangen (Germany); The George Washington University, Center for Nuclear Studies, Department of Physics, Washington DC (United States)

2010-10-15

We examine elastic Compton scattering from the deuteron for photon energies ranging from zero to 100MeV, using state-of-the-art deuteron wave functions and NN potentials. Nucleon-nucleon rescattering between emission and absorption of the two photons is treated by Green's functions in order to ensure gauge invariance and the correct Thomson limit. With this Green's function hybrid approach, we fulfill the low-energy theorem of deuteron Compton scattering and there is no significant dependence on the deuteron wave function used. Concerning the nucleon structure, we use the chiral effective field theory with explicit {delta} (1232) degrees of freedom within the small-scale expansion up to leading-one-loop order. Agreement with available data is good at all energies. Our 2-parameter fit to all elastic {gamma} d data leads to values for the static isoscalar dipole polarizabilities which are in excellent agreement with the isoscalar Baldin sum rule. Taking this value as additional input, we find {alpha}{sub E}{sup s} = (11.3{+-}0.7(stat){+-}0.6(Baldin){+-}1(theory)){sup .}10{sup -4} fm{sup 3} and {beta}{sub M}{sup s} = (3.2{+-}0.7(stat){+-}0.6(Baldin){+-}1(theory)){sup .}10{sup -4} fm{sup 3} and conclude by comparison to the proton numbers that neutron and proton polarizabilities are the same within rather small errors. (orig.)

Identification and functional analysis of endothelial tip cell-enriched genes.

Science.gov (United States)

del Toro, Raquel; Prahst, Claudia; Mathivet, Thomas; Siegfried, Geraldine; Kaminker, Joshua S; Larrivee, Bruno; Breant, Christiane; Duarte, Antonio; Takakura, Nobuyuki; Fukamizu, Akiyoshi; Penninger, Josef; Eichmann, Anne

2010-11-11

Sprouting of developing blood vessels is mediated by specialized motile endothelial cells localized at the tips of growing capillaries. Following behind the tip cells, endothelial stalk cells form the capillary lumen and proliferate. Expression of the Notch ligand Delta-like-4 (Dll4) in tip cells suppresses tip cell fate in neighboring stalk cells via Notch signaling. In DLL4(+/-) mouse mutants, most retinal endothelial cells display morphologic features of tip cells. We hypothesized that these mouse mutants could be used to isolate tip cells and so to determine their genetic repertoire. Using transcriptome analysis of retinal endothelial cells isolated from DLL4(+/-) and wild-type mice, we identified 3 clusters of tip cell-enriched genes, encoding extracellular matrix degrading enzymes, basement membrane components, and secreted molecules. Secreted molecules endothelial-specific molecule 1, angiopoietin 2, and apelin bind to cognate receptors on endothelial stalk cells. Knockout mice and zebrafish morpholino knockdown of apelin showed delayed angiogenesis and reduced proliferation of stalk cells expressing the apelin receptor APJ. Thus, tip cells may regulate angiogenesis via matrix remodeling, production of basement membrane, and release of secreted molecules, some of which regulate stalk cell behavior.

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

Science.gov (United States)

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

1989-01-01

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

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.

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.

Topotactic changes on η-Mo{sub 4}O{sub 11} caused by biased atomic force microscope tip and cw-laser

Energy Technology Data Exchange (ETDEWEB)

Borovšak, Miloš, E-mail: milos.borovsak@ijs.si [Jožef Stefan Institute, Jamova cesta 39, 1000 Ljubljana (Slovenia); Faculty for Mathematics and Physics, Jadranska ulica 19, 1000 Ljubljana (Slovenia); Šutar, Petra; Goreshnik, Evgeny [Jožef Stefan Institute, Jamova cesta 39, 1000 Ljubljana (Slovenia); Mihailovic, Dragan [Jožef Stefan Institute, Jamova cesta 39, 1000 Ljubljana (Slovenia); International Postgraduate School Jožef Stefan, Jamova cesta 39, 1000 Ljubljana (Slovenia)

2015-11-01

Highlights: • We report influencing electronic properties of η-Mo{sub 4}O{sub 11}. • With the biased AFM tip we induce the surface potential changes on η-Mo{sub 4}O{sub 11}. • We used cw-laser to induced similar effect on surface potential on η-Mo{sub 4}O{sub 11}. • We do not influence the surface and topography of the samples. • No change in topography of samples indicates the topotactic transformation. - Abstract: We present topotactic changes on Mo{sub 4}O{sub 11} crystals induced by a biased atomic force microscope tip and continuous laser. The transformation does not change the topography of the samples, while the surface potential shows remarkable changes on areas where the biased AFM tip was applied. No structural changes were observed by Raman spectroscopy, but AFM scans revealed changes to surface potential due to laser illumination. The observed phenomenon could be potentially useful for memristive memory devices considering the fact that properties of other molybdenum oxides vary from metallic to insulators.

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

Science.gov (United States)

Krause, Katharina; Klopper, Wim

2016-01-28

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

Communication: A simplified coupled-cluster Lagrangian for polarizable embedding

International Nuclear Information System (INIS)

Krause, Katharina; Klopper, Wim

2016-01-01

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

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

Science.gov (United States)

Boulanger, Eliot; Thiel, Walter

2012-11-13

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

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.

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.

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

Science.gov (United States)

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

2018-04-16

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

Electron scattering in dense atomic and molecular gases: An empirical correlation of polarizability and electron scattering length

International Nuclear Information System (INIS)

Rupnik, K.; Asaf, U.; McGlynn, S.P.

1990-01-01

A linear correlation exists between the electron scattering length, as measured by a pressure shift method, and the polarizabilities for He, Ne, Ar, Kr, and Xe gases. The correlative algorithm has excellent predictive capability for the electron scattering lengths of mixtures of rare gases, simple molecular gases such as H 2 and N 2 and even complex molecular entities such as methane, CH 4

Effect of simple solutes on the long range dipolar correlations in liquid water

Energy Technology Data Exchange (ETDEWEB)

Baul, Upayan, E-mail: upayanb@imsc.res.in; Anishetty, Ramesh, E-mail: ramesha@imsc.res.in; Vemparala, Satyavani, E-mail: vani@imsc.res.in [The Institute of Mathematical Sciences, C.I.T. Campus, Taramani, Chennai 600113 (India); Kanth, J. Maruthi Pradeep, E-mail: jmpkanth@gmail.com [Vectra LLC, Mount Road, Chennai 600006 (India)

2016-03-14

Intermolecular correlations in liquid water at ambient conditions have generally been characterized through short range density fluctuations described through the atomic pair distribution functions. Recent numerical and experimental results have suggested that such a description of order or structure in liquid water is incomplete and there exist considerably longer ranged orientational correlations in water that can be studied through dipolar correlations. In this study, using large scale classical, atomistic molecular dynamics simulations using TIP4P-Ew and TIP3P models of water, we show that salts such as sodium chloride (NaCl), potassium chloride (KCl), caesium chloride (CsCl), and magnesium chloride (MgCl{sub 2}) have a long range effect on the dipolar correlations, which cannot be explained by the notion of structure making and breaking by dissolved ions. Observed effects are explained through orientational stratification of water molecules around ions and their long range coupling to the global hydrogen bond network by virtue of the sum rule for water. The observations for single hydrophilic solutes are contrasted with the same for a single methane (CH{sub 4}) molecule. We observe that even a single small hydrophobe can result in enhancement of long range orientational correlations in liquid water, contrary to the case of dissolved ions, which have been observed to have a reducing effect. The observations from this study are discussed in the context of hydrophobic effect.

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

DEFF Research Database (Denmark)

Paidarová, Ivana; Sauer, Stephan P. A.

2012-01-01

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

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

DEFF Research Database (Denmark)

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

2015-01-01

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

Thermoelectric voltage at a nanometer-scale heated tip point contact

Science.gov (United States)

Fletcher, Patrick C.; Lee, Byeonghee; King, William P.

2012-01-01

We report thermoelectric voltage measurements between the platinum-coated tip of a heated atomic force microscope (AFM) cantilever and a gold-coated substrate. The cantilevers have an integrated heater-thermometer element made from doped single crystal silicon, and a platinum tip. The voltage can be measured at the tip, independent from the cantilever heating. We used the thermocouple junction between the platinum tip and the gold substrate to measure thermoelectric voltage during heating. Experiments used either sample-side or tip-side heating, over the temperature range 25-275 °C. The tip-substrate contact is ˜4 nm in diameter and its average measured Seebeck coefficient is 3.4 μV K-1. The thermoelectric voltage is used to determine tip-substrate interface temperature when the substrate is either glass or quartz. When the non-dimensional cantilever heater temperature is 1, the tip-substrate interface temperature is 0.593 on glass and 0.125 on quartz. Thermal contact resistance between the tip and the substrate heavily influences the tip-substrate interface temperature. Measurements agree well with modeling when the tip-substrate interface contact resistance is 108 K W-1.

Complex Regulation of Prolyl-4-Hydroxylases Impacts Root Hair Expansion

DEFF Research Database (Denmark)

Velasquez, Silvia M; Ricardi, Martiniano M; Poulsen, Christian Peter

2015-01-01

Root hairs are single cells that develop by tip growth, a process shared with pollen tubes, axons, and fungal hyphae. However, structural plant cell walls impose constraints to accomplish tip growth. In addition to polysaccharides, plant cell walls are composed of hydroxyproline-rich glycoproteins......5, and to a lesser extent P4H2 and P4H13, are pivotal for root hair tip growth. Second, we demonstrate that P4H5 has in vitro preferred specificity for EXT substrates rather than for other HRGPs. Third, by P4H promoter and protein swapping approaches, we show that P4H2 and P4H13 have interchangeable...... peptidyl-proline hydroxylation on EXTs, and possibly in other HRGPs, is required for proper cell wall self-assembly and hence root hair elongation in Arabidopsis thaliana....

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...

Reduction of TIP30 in esophageal squamous cell carcinoma cells involves promoter methylation and microRNA-10b

Energy Technology Data Exchange (ETDEWEB)

Dong, Wenjie, E-mail: dongwenjie200581@126.com [Department of Internal Medicine-Oncology, The First Affiliated Hospital, Zhengzhou University (China); Shen, Ruizhe; Cheng, Shidan [Department of Gastroenterology, Rui-jin Hospital, Shanghai Jiao Tong University, Shanghai (China)

2014-10-31

Highlights: • TIP30 expression is frequently suppressed in ESCC. • TIP30 was hypermethylated in ESCC. • Reduction of TIP30 was significantly correlated with LN metastasis. • miR-10b is a direct regulator of TIP30. - Abstract: TIP30 is a putative tumor suppressor that can promote apoptosis and inhibit angiogenesis. However, the role of TIP30 in esophageal squamous cell carcinoma (ESCC) biology has not been investigated. Immunohistochemistry was used to investigate the expression of TIP30 in 70 ESCC. Hypermethylation of TIP30 was evaluated by the methylation specific PCR (MSP) method in ESCC (tumor and paired adjacent non-tumor tissues). Lost expression of TIP30 was observed in 50 of 70 (71.4%) ESCC. 61.4% (43 of 70) of primary tumors analyzed displayed TIP30 hypermethylation, indicating that this aberrant characteristic is common in ESCC. Moreover, a statistically significant inverse association was found between TIP30 methylation status and expression of the TIP30 protein in tumor tissues (p = 0.001). We also found that microRNA-10b (miR-10b) targets a homologous DNA region in the 3′untranslated region of the TIP30 gene and represses its expression at the transcriptional level. Reporter assay with 3′UTR of TIP30 cloned downstream of the luciferase gene showed reduced luciferase activity in the presence of miR-10b, providing strong evidence that miR-10b is a direct regulator of TIP30. These results suggest that TIP30 expression is regulated by promoter methylation and miR-10b in ESCC.

Removal of artificial dental calculus by use of conventional and diamond ultrasound tips.

Directory of Open Access Journals (Sweden)

Roberto Carlos Mourão Pinho

2017-04-01

Full Text Available Introduction: Periodontal disease is considered a public health problem and may lead to serious complications as the general health of patient. The main therapeutic procedure is scaling and root planing, which can be performed by a variety of techniques and instruments Objective:The aim of the present study was to evaluate the removal of calculus, produced artificially, by using a conventional ultrasonic tip and a diamond – CVD tip. Method: The calculus was produced with artificial sawdust and glue-based cyanoacrylate and distributed in twenty areas also standardized on two plates of acrylic resin (chemical activated, holding 10 samples per plate. Standards / samples were divided by lot into two simple groups, being A (treated with conventional tip and B (treated with CVD tip. Results:The treatment in Group A, promoted an average area of 20.48 ± 4.20 mm2 free of artificial calculus which is significantly higher (p <0.05 than the area removed in Group B (15.37 ± 5.29 mm2. Conclusion:The results showed that the conventional tip presented higher results than CVD tip for efficacy in the removal of calculus.

Tip60 degradation by adenovirus relieves transcriptional repression of viral transcriptional activator EIA.

Science.gov (United States)

Gupta, A; Jha, S; Engel, D A; Ornelles, D A; Dutta, A

2013-10-17

Adenoviruses are linear double-stranded DNA viruses that infect human and rodent cell lines, occasionally transform them and cause tumors in animal models. The host cell challenges the virus in multifaceted ways to restrain viral gene expression and DNA replication, and sometimes even eliminates the infected cells by programmed cell death. To combat these challenges, adenoviruses abrogate the cellular DNA damage response pathway. Tip60 is a lysine acetyltransferase that acetylates histones and other proteins to regulate gene expression, DNA damage response, apoptosis and cell cycle regulation. Tip60 is a bona fide tumor suppressor as mice that are haploid for Tip60 are predisposed to tumors. We have discovered that Tip60 is degraded by adenovirus oncoproteins EIB55K and E4orf6 by a proteasome-mediated pathway. Tip60 binds to the immediate early adenovirus promoter and suppresses adenovirus EIA gene expression, which is a master regulator of adenovirus transcription, at least partly through retention of the virally encoded repressor pVII on this promoter. Thus, degradation of Tip60 by the adenoviral early proteins is important for efficient viral early gene transcription and for changes in expression of cellular genes.

Effects of transjugular intrahepatic portosystemic shunt (TIPS) on blood volume distribution in patients with cirrhosis

DEFF Research Database (Denmark)

Busk, Troels M; Bendtsen, Flemming; Henriksen, Jens H

2017-01-01

increased (+22%, prestores central hypovolaemia......BACKGROUND: Cirrhosis is accompanied by portal hypertension with splanchnic and systemic arterial vasodilation, and central hypovolaemia. A transjugular intrahepatic portosystemic shunt (TIPS) alleviates portal hypertension, but also causes major haemodynamic changes. AIMS: To investigate effects...... catheterization. Central and arterial blood volume (CBV) and cardiac output (CO) were determined with indicator dilution technique. RESULTS: After TIPS, the thoracic blood volume increased (+10.4% of total blood volume (TBV), p

Active control of the tip vortex: an experimental investigation on the performance characteristics of a model turbine

International Nuclear Information System (INIS)

Anik, E; Abdulrahim, A; Ostovan, Y; Mercan, B; Uzol, O

2014-01-01

This study is part of an on-going experimental research campaign that focuses on the active control of the tip leakage/vortex characteristics of a model horizontal axis wind turbine rotor using tip injection. This paper presents both baseline (no-injection) data as well as data with tip injection, concentrating on the effects of tip injection on power and thrust variations with the Tip Speed Ratio (TSR). The experiments are conducted by placing a specially designed 3-bladed model wind turbine rotor at the exit of a 1.7 m diameter open-jet wind tunnel. The rotor blades are non-linearly twisted and tapered with NREL S826 airfoil profile all along the span. The nacelle, hub and the blades are specifically designed to allow pressurized air to pass through and get injected from the blade tips while the rotor is rotating. Baseline results show that the general trends are as expected for a small wind turbine and the maximum power coefficient is reached at around TSR=4.5. Results with injection show that the tip injection has significant effect on the power and thrust coefficients in comparison to the baseline data, especially at TSR values higher than the max C P TSR value. Both coefficients seem to be significantly increased due to tip injection and the max C P TSR value also gets shifted to a slightly higher TSR value. Tip injection seems to have no significant effect for TSR values less than 3.5

Topotactic changes on η-Mo4O11 caused by biased atomic force microscope tip and cw-laser

Science.gov (United States)

Borovšak, Miloš; Šutar, Petra; Goreshnik, Evgeny; Mihailovic, Dragan

2015-11-01

We present topotactic changes on Mo4O11 crystals induced by a biased atomic force microscope tip and continuous laser. The transformation does not change the topography of the samples, while the surface potential shows remarkable changes on areas where the biased AFM tip was applied. No structural changes were observed by Raman spectroscopy, but AFM scans revealed changes to surface potential due to laser illumination. The observed phenomenon could be potentially useful for memristive memory devices considering the fact that properties of other molybdenum oxides vary from metallic to insulators.

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.

Cutting efficiency of apical preparation using ultrasonic tips with microprojections: confocal laser scanning microscopy study.

Science.gov (United States)

Kwak, Sang-Won; Moon, Young-Mi; Yoo, Yeon-Jee; Baek, Seung-Ho; Lee, WooCheol; Kim, Hyeon-Cheol

2014-11-01

The purpose of this study was to compare the cutting efficiency of a newly developed microprojection tip and a diamond-coated tip under two different engine powers. The apical 3-mm of each root was resected, and root-end preparation was performed with upward and downward pressure using one of the ultrasonic tips, KIS-1D (Obtura Spartan) or JT-5B (B&L Biotech Ltd.). The ultrasonic engine was set to power-1 or -4. Forty teeth were randomly divided into four groups: K1 (KIS-1D / Power-1), J1 (JT-5B / Power-1), K4 (KIS-1D / Power-4), and J4 (JT-5B / Power-4). The total time required for root-end preparation was recorded. All teeth were resected and the apical parts were evaluated for the number and length of cracks using a confocal scanning micrscope. The size of the root-end cavity and the width of the remaining dentin were recorded. The data were statistically analyzed using two-way analysis of variance and a Mann-Whitney test. There was no significant difference in the time required between the instrument groups, but the power-4 groups showed reduced preparation time for both instrument groups (p < 0.05). The K4 and J4 groups with a power-4 showed a significantly higher crack formation and a longer crack irrespective of the instruments. There was no significant difference in the remaining dentin thickness or any of the parameters after preparation. Ultrasonic tips with microprojections would be an option to substitute for the conventional ultrasonic tips with a diamond coating with the same clinical efficiency.

Direction of the J-Tip of the Guidewire to Decrease the Malposition Rate of an Internal Jugular Vein Catheter

Directory of Open Access Journals (Sweden)

Byeong jun Ahn

2015-11-01

Full Text Available Background We hypothesized that the direction of the J-tip of the guidewire during insertion into the internal jugular vein (IJV might determine its ultimate location. Methods In this study, 300 patients between the ages of 18 and 99 years who required central venous catheterization via IJV in the emergency department enrolled for randomization. IVJ catheterization was successful in 285 of 300 patients. An independent operator randomly prefixed the direction of the J-tip of the guidewire to one of three directions. Based on the direction of the J-tip, patients were allocated into three groups: the J-tip medial-directed group (Group A, the lateral-directed group (Group B, or the downward-directed group (Group C. Postoperative chest radiography was performed on all patients in order to visualize the location of the catheter tip. A catheter is considered malpositioned if it is not located in the superior vena cava or right atrium. Results Of the total malpositioned catheter tips (8 of 285; 2.8%, the majority (5 of 8; 62.5% entered the contralateral subclavian vein, 2 (25.0% were complicated by looping, and 1 (12.5% entered the ipsilateral subclavian vein. According to the direction of the J-tip of the guidewire, the incidence of malpositioning of the catheter tip was 4 of 92 in Group A (4.3%, 4 of 96 in Group B (4.2%, and there were no malpositions in Group C. There were no significant differences among the three groups (p = 0.114. Conclusions The direction of the J-tip of the guidewire had no statistically significant effect on incidence of malpositioned tips.

Collision-induced absorption intensity redistribution and the atomic pair polarizabilities

International Nuclear Information System (INIS)

Bulanin, M. O.

1997-01-01

A modified relation between the trace polarizability of a diatom and the S(-2) dipole sum is proposed that accounts for the effect of atomic collisions on the dipole oscillator strength distribution. Contribution to the collision-induced trace due to redistribution in the ionization continuum of Ar is evaluated and is found to be significant

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.

Transcaval TIPS in patients with failed revision of occluded previous TIPS

Energy Technology Data Exchange (ETDEWEB)

Seong, Chang Kyu; Kim, Yong Joo; Shin, Tae Beom; Park, Hyo Yong; Kim, Tae Hun; Kang, Duk Sik [Kyungpook National University School of Medicine, Daegu (Korea, Republic of)

2001-12-01

To determine the feasibility of transcaval transjugular intrahepatic portosystemic shunt (TIPS) in patients with occluded previous TIPS. Between February 1996 and December 2000 we performed five transcaval TIPS procedures in four patients with recurrent gastric cardiac variceal bleeding. All four had occluded TIPS, which was between the hepatic and portal vein. The interval between initial TIPS placement and revisional procedures with transcaval TIPS varied between three and 31 months; one patient underwent transcaval TIPS twice, with a 31-month interval. After revision of the occluded shunt failed, direct cavoportal puncture at the retrohepatic segment of the IVC was attempted. Transcaval TIPS placement was technically successful in all cases. In three, tractography revealed slight leakage of contrast materials into hepatic subcapsular or subdiaphragmatic pericaval space. There was no evidence of propagation of extravasated contrast materials through the retroperitoneal space or spillage into the peritoneal space. After the tract was dilated by a bare stent, no patient experienced trans-stent bleeding and no serious procedure-related complications occurred. After successful shunt creation, variceal bleeding ceased in all patients. Transcaval TIPS placement is an effective and safe alternative treatment in patients with occluded previous TIPS and no hepatic veins suitable for new TIPS.

Variable-temperature independently driven four-tip scanning tunneling microscope

International Nuclear Information System (INIS)

Hobara, Rei; Nagamura, Naoka; Hasegawa, Shuji; Matsuda, Iwao; Yamamoto, Yuko; Miyatake, Yutaka; Nagamura, Toshihiko

2007-01-01

The authors have developed an ultrahigh vacuum (UHV) variable-temperature four-tip scanning tunneling microscope (STM), operating from room temperature down to 7 K, combined with a scanning electron microscope (SEM). Four STM tips are mechanically and electrically independent and capable of positioning in arbitrary configurations in nanometer precision. An integrated controller system for both of the multitip STM and SEM with a single computer has also been developed, which enables the four tips to operate either for STM imaging independently and for four-point probe (4PP) conductivity measurements cooperatively. Atomic-resolution STM images of graphite were obtained simultaneously by the four tips. Conductivity measurements by 4PP method were also performed at various temperatures with the four tips in square arrangement with direct contact to the sample surface

Tipping Point

Medline Plus

Full Text Available ... en español Blog About OnSafety CPSC Stands for Safety The Tipping Point Home > 60 Seconds of Safety (Videos) > The Tipping Point The Tipping Point by ... danger death electrical fall furniture head injury product safety television tipover tv Watch the video in Adobe ...

Downstream Hepatic Arterial Blood Pressure Changes Caused by Deployment of the Surefire AntiReflux Expandable Tip

International Nuclear Information System (INIS)

Rose, Steven C.; Kikolski, Steven G.; Chomas, James E.

2013-01-01

Purpose: The purpose of this work was to evaluate blood pressure changes caused by deployment of the Surefire antireflux expandable tip. The pressure measurements are relevant because they imply changes in hepatoenteric arterial blood flow within this liver compartment during hepatic artery delivery of cytotoxic agents. Methods: After positioning the Surefire antireflux system in the targeted hepatic artery, blood pressure was obtained initially with the tip collapsed (or through a femoral artery sheath), then again after the tip was expanded before chemoembolization or yttrium 90 ( 90 Y) radioembolization. Results: Eighteen patients with liver malignancy underwent 29 procedures in 29 hepatic arteries (3 common hepatic, 22 lobar, 4 segmental). Systolic, diastolic, and mean blood pressure were all decreased by a mean of 29 mm Hg (p = 0.000004), 14 mm Hg (p = 0.0000004), and 22 mm Hg (p = 0.00000001), respectively. Conclusion: When the Surefire expandable tip is deployed to prevent retrograde reflux of agents, it also results in a significant decrease in blood pressure in the antegrade distribution, potentially resulting in hepatopedal blood flow in vessels that are difficult to embolize, such as the supraduodenal arteries

Intermolecular interaction of photoexcited Cu(/TMpy-P4) with water studied by transient resonance Raman and picosecond absorption spectroscopies

NARCIS (Netherlands)

Kruglik, S.; Kruglik, Sergei G.; Ermolenkov, Vladimir V.; Shvedko, Alexander G.; Orlovich, Valentine A.; Galievsky, Victor A.; Chirvony, Vladimir S.; Otto, Cornelis; Turpin, Pierre-Yves

1997-01-01

photoinduced complex between Cu(TMpy-P4) and water molecules, reversibly axially coordinated to the central metal, was observed in picosecond transient absorption and nanosecond resonance Raman experiments. This complex is rapidly created (τ1 = 15 ± 5 ps) in the excited triplet (π, π*) state of

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

Electron field emission characteristics of carbon nanotube on tungsten tip

International Nuclear Information System (INIS)

Phan Ngoc Hong; Bui Hung Thang; Nguyen Tuan Hong; Phan Ngoc Minh; Lee, Soonil

2009-01-01

Electron field emission characteristic of carbon nanotubes on tungsten tip was investigated in 2x10 -6 Torr vacuum. The measurement results showed that the CNTs/W tip could emit electron at 0.7 V/μm (nearly 10 times lower than that of the W tip itself) and reach up to 26 μA at the electric field of 1 V/μm. The emission characteristic follows the Fowler-Nordheim mechanism. Analysis of the emission characteristic showed that the CNTs/W tip has a very high value of field enhancement factor (β = 4.1 x 10 4 cm -1 ) that is much higher than that of the tungsten tip itself. The results confirmed the excellent field emission behavior of the CNTs materials and the CNTs/W tip is a prospective candidate for advanced electron field emitter.

Does Digital Ad Exposure Influence Information-Seeking Behavior Online? Evidence From the 2012 Tips From Former Smokers National Tobacco Prevention Campaign.

Science.gov (United States)

Kim, Annice; Hansen, Heather; Duke, Jennifer; Davis, Kevin; Alexander, Robert; Rowland, Amy; Mitchko, Jane

2016-03-16

Measuring the impact of online health campaigns is challenging. Ad click-through rates are traditionally used to measure campaign reach, but few Internet users ever click on ads. Alternatively, self-reported exposure to digital ads would be prone to recall bias. Furthermore, there may be latency effects whereby people do not click on ads when exposed but visit the promoted website or conduct campaign-related searches later. Online panels that unobtrusively collect panelists' Web behavior data and link ad exposure to website visits and searches can more reliably assess the impact of digital ad exposure. From March to June 2012, the Centers for Disease Control and Prevention aired the national Tips From Former Smokers (Tips 2012) media campaign designed to encourage current smokers to quit. Advertisements ran across media channels, and the digital ads directed users to the Tips 2012 campaign website. Our aim was to examine whether exposure to Tips 2012 digital ads influenced information-seeking behaviors online. ComScore mined its panelists' Web behavior data for unique codes that would indicate exposure to Tips 2012 ads, regardless of whether panelists clicked the ad or not. A total of 15,319 US adults were identified as having been exposed to a Tips 2012 campaign ad. An equal number of unexposed adults (N=15,319) were identified and matched on demographics and Internet use behavior to the exposed group. Panelists' Web behavior data were mined for up to 4 weeks after initial Tips 2012 ad exposure to determine whether they visited the Tips 2012 campaign website or other cessation-related websites (eg, nicotine replacement therapy site) or conducted searches for campaign-related topics (eg, quit smoking). The proportion of exposed adults visiting the Tips 2012 sites increased from 0.4% in Week 1 to 0.9% 4 weeks after ad exposure, and these rates were significantly higher than in the unexposed group (0.1% in Week 1 to 0.4% in Week 4, P<.001) across all weeks examined

Towards easy and reliable AFM tip shape determination using blind tip reconstruction

International Nuclear Information System (INIS)

Flater, Erin E.; Zacharakis-Jutz, George E.; Dumba, Braulio G.; White, Isaac A.; Clifford, Charles A.

2014-01-01

Quantitative determination of the geometry of an atomic force microscope (AFM) probe tip is critical for robust measurements of the nanoscale properties of surfaces, including accurate measurement of sample features and quantification of tribological characteristics. Blind tip reconstruction, which determines tip shape from an AFM image scan without knowledge of tip or sample shape, was established most notably by Villarrubia [J. Res. Natl. Inst. Stand. Tech. 102 (1997)] and has been further developed since that time. Nevertheless, the implementation of blind tip reconstruction for the general user to produce reliable and consistent estimates of tip shape has been hindered due to ambiguity about how to choose the key input parameters, such as tip matrix size and threshold value, which strongly impact the results of the tip reconstruction. These key parameters are investigated here via Villarrubia's blind tip reconstruction algorithms in which we have added the capability for users to systematically vary the key tip reconstruction parameters, evaluate the set of possible tip reconstructions, and determine the optimal tip reconstruction for a given sample. We demonstrate the capabilities of these algorithms through analysis of a set of simulated AFM images and provide practical guidelines for users of the blind tip reconstruction method. We present a reliable method to choose the threshold parameter corresponding to an optimal reconstructed tip shape for a given image. Specifically, we show that the trend in how the reconstructed tip shape varies with threshold number is so regular that the optimal, or Goldilocks, threshold value corresponds with the peak in the derivative of the RMS difference with respect to the zero threshold curve vs. threshold number. - Highlights: • Blind tip reconstruction algorithms have been implemented and augmented to determine the optimal input parameters. • We demonstrate the capabilities of the algorithms using a simulated AFM

Cutting efficiency of apical preparation using ultrasonic tips with microprojections: confocal laser scanning microscopy study

Directory of Open Access Journals (Sweden)

Sang-Won Kwak

2014-11-01

Full Text Available Objectives The purpose of this study was to compare the cutting efficiency of a newly developed microprojection tip and a diamond-coated tip under two different engine powers. Materials and Methods The apical 3-mm of each root was resected, and root-end preparation was performed with upward and downward pressure using one of the ultrasonic tips, KIS-1D (Obtura Spartan or JT-5B (B&L Biotech Ltd.. The ultrasonic engine was set to power-1 or -4. Forty teeth were randomly divided into four groups: K1 (KIS-1D / Power-1, J1 (JT-5B / Power-1, K4 (KIS-1D / Power-4, and J4 (JT-5B / Power-4. The total time required for root-end preparation was recorded. All teeth were resected and the apical parts were evaluated for the number and length of cracks using a confocal scanning micrscope. The size of the root-end cavity and the width of the remaining dentin were recorded. The data were statistically analyzed using two-way analysis of variance and a Mann-Whitney test. Results There was no significant difference in the time required between the instrument groups, but the power-4 groups showed reduced preparation time for both instrument groups (p < 0.05. The K4 and J4 groups with a power-4 showed a significantly higher crack formation and a longer crack irrespective of the instruments. There was no significant difference in the remaining dentin thickness or any of the parameters after preparation. Conclusions Ultrasonic tips with microprojections would be an option to substitute for the conventional ultrasonic tips with a diamond coating with the same clinical efficiency.

Excitations in opal photonic crystals infiltrated with polarizable media

Science.gov (United States)

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

2002-12-01

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

Thulium fiber laser lithotripsy using a muzzle brake fiber tip

Science.gov (United States)

Hutchens, Thomas C.; Gonzalez, David A.; Irby, Pierce B.; Fried, Nathaniel M.

2017-02-01

The Thulium fiber laser (TFL) is being explored as an alternative to Holmium:YAG laser for lithotripsy. TFL beam profile allows coupling of higher power into smaller fibers than multimode Holmium laser beam, without proximal fiber tip degradation. A smaller fiber provides more space in ureteroscope working channel for increased saline irrigation and allows maximum ureteroscope flexion. However, distal fiber tip burnback increases as fiber diameter decreases. Previous studies utilizing hollow steel sheaths around recessed distal fiber tips reduced fiber burnback, but increased retropulsion. In this study, a "fiber muzzle brake" was tested for reducing fiber burnback and stone retropulsion. TFL lithotripsy studies were performed at 1908 nm, 35 mJ, 500 μs, and 300 Hz using a 100-μm-core fiber. The optimal stainless steel muzzle brake tip tested consisted of a 1-cm-long, 560-μm-OD, 360-μm-ID tube with 275-μm thru hole located 250-μm from the distal end. The fiber tip was recessed a distance of 500 μm. Stone phantom retropulsion, fiber tip burnback, and calcium oxalate stone ablation studies were performed, ex vivo. Small stones with a mass of 40 +/- 4 mg and 4-mm-diameter were ablated over a 1.5-mm sieve in 25 +/- 4 s (n=10), without distal fiber tip burnback. Reduction in stone phantom retropulsion distance by 50% and 85% was observed when using muzzle brake tips versus 100-μm-core bare fibers and hollow steel tip fibers. The muzzle brake fiber tip provided efficient stone ablation, reduced stone retropulsion, and minimal fiber degradation during TFL lithotripsy.

Avaliação da intensidade de contaminação de pontas de seringa tríplice Evaluation of the bacterial contamination of air/water syringes tips

Directory of Open Access Journals (Sweden)

Eliza Maria Agueda RUSSO

2000-09-01

Full Text Available O controle de infecção cruzada em consultórios odontológicos inclui cuidados especiais com as seringas tríplices. Os autores pesquisaram a intensidade de contaminação pela microbiota bucal, de pontas de seringas tríplices usadas no atendimento a pacientes de Dentística Restauradora. Cinqüenta pontas descartáveis (Riskcontrol, Injecta Prod. Odontológicos foram avaliadas: 10, imediatamente após a abertura da embalagem; 30, após o uso em pacientes; e 10, após o uso e a desinfecção com álcool etílico 70% P/V, friccionado por um minuto. Em câmara de fluxo laminar, as pontas foram "roladas" sobre a superfície de Tryptic Soy Agar, suplementado com 5% de sangue desfibrinado de carneiro. Após 96 horas de incubação anaeróbia, foi feita a avaliação da quantidade de unidades formadoras de colônias (ufc desenvolvidas. Confirmando a informação do fabricante, as pontas estavam estéreis quando retiradas da embalagem. Em todas as pontas usadas em pacientes, observou-se um número incontável de ufc (maior que 300, revelando intensa contaminação. Nas pontas usadas e desinfetadas com álcool etílico 70% P/V, verificou-se apreciável redução na contagem de colônias (1 a 100 ufc, mas incompatível com a segurança biológica. Os resultados sugerem, como condição ideal, o uso de pontas descartáveis nas seringas tríplices.Effective infection control procedures to prevent cross-contamination in the dental office include care with air/water syringes. The authors had the purpose to verify the bacterial contamination of air/water syringes used in patients seen at the Restorative Dental Clinic, School of Dentistry, University of São Paulo, Brazil. Fifty disposable tips (Riskcontrol, Injecta Prod. Odontológicos were analysed: 10, immediately after the package was opened; 10, after a single use followed by disinfection with 70% alcohol for one minute; 30, after a single use without any posterior disinfection. The samples were

Determination of dextromethorphan in human plasma using pipette tip solid-phase extraction and gas chromatography-mass spectrometry.

Science.gov (United States)

Hasegawa, Chika; Kumazawa, Takeshi; Uchigasaki, Seisaku; Lee, Xiao-Pen; Sato, Keizo; Terada, Masaru; Kurosaki, Kunihiko

2011-10-01

Dextromethorphan was extracted from human plasma samples (100 μL) using MonoTip C(18) tips, which are packed with C(18)-bonded monolithic silica gel that is attached to the inside of the tip. The samples, which contained dextromethorphan and trimeprazine as an internal standard (IS), were mixed with 200 μL of distilled water and 50 μL of 1 mol/L glycine-sodium hydroxide buffer (pH 10). The mixture was extracted to the C(18) phase of the tip by 20 sequential aspirating/dispensing cycles using a manual micropipettor. The analytes retained on the C(18) phase were then eluted with methanol by five sequential aspirating/dispensing cycles. The eluate was injected directly into a gas chromatograph and detected by a mass spectrometer with selected ion monitoring in positive electron ionization mode. An Equity-5 fused silica capillary column (30 m × 0.32 mm i.d., film thickness 0.5 μm) gave adequate separation of the dextromethorphan, IS, and impurities. The recoveries of dextromethorphan and the IS spiked into plasma were >87.4%. The regression equation for dextromethorphan showed excellent linearity from 2.5 to 320 ng/mL of plasma, and the limit of detection was 1.25 ng/mL of plasma. The intraday and interday coefficients of variation were less than 10.5% and 14.7%, respectively. The accuracy ranged from 91.9% to 107%. The validated method was successfully used to quantify the plasma concentration of dextromethorphan in a human subject after oral administration of the drug. © Springer-Verlag 2011

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

are specifically motivated by a twofold aim: (i) computation of core excitations in realistic surroundings and (ii) examination of the effect of the differential response of the environment upon excitation solely related to the CC multipliers (herein denoted the J matrix) in computations of excitation energies......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...... and transition moments of polarizable-embedded molecules. Numerical calculations demonstrate that the differential polarization of the environment due to the first-order CC multipliers provides only minor contributions to the solvatochromic shift for all transitions considered. We thus complement previous works...

Characterization of SCC crack tip and hydrogen distribution in alloy 600

Energy Technology Data Exchange (ETDEWEB)

Fujii, Katsuhiko; Nakajima, Nobuo; Fukuya, Koji [Institute of Nuclear Safety System Inc., Mihama, Fukui (Japan); Hatano, Yuji [Toyama Univ. (Japan)

2001-09-01

In order to identify the mechanism of primary water stress corrosion cracking (SCC), direct observations of SCC crack tip microstructure and hydrogen distribution in alloy 600 were carried out. A new technique has been developed to prepare electron transparent foils including the crack tip using focused-ion beam (FIB) micro-processing technique. Cr-rich oxide and metal-Ni phase were identified in the crack tip and grain boundary ahead of the crack. >From the fact that similar microstructure was observed in the surface oxide layer, it is suggested that the oxidation mechanism is identical at the crack tip region and the surface. It became clear that the crack tip region and the oxidized grain boundary don't work as strong trapping sites of solute hydrogen under unloaded condition, because a homogeneous hydrogen distribution around the crack tip region was detected by tritium microautoradiography. (author)

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

International Nuclear Information System (INIS)

Diniz, Ginetom S.; Ulloa, Sergio E.

2014-01-01

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

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

Energy Technology Data Exchange (ETDEWEB)

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

2014-07-14

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

Jagged gives endothelial tip cells an edge.

Science.gov (United States)

Suchting, Steven; Eichmann, Anne

2009-06-12

Sprouting blood vessels have tip cells that lead and stalk cells that follow. Benedito et al. (2009) now show that competition between endothelial cells for the tip position is regulated by glycosylation of Notch receptors and by the opposing actions of the Notch ligands Jagged1 and Delta-like 4.

Experimental Study of Unshrouded Impeller Pump Stage Sensitivity to Tip Clearance

Science.gov (United States)

Williams, Robert W.; Zoladz, Thomas; Storey, Anne K.; Skelley, Stephen E.

2002-01-01

This viewgraph presentation provides information on an experiment. Its objective is to experimentally determine unshrouded impeller performance sensitivity to tip clearance. The experiment included: Determining impeller efficiency at scaled operating conditions in water at MSFC's Pump Test Equipment (PTE) Facility; Testing unshrouded impeller at three different tip clearances; Testing each tip clearance configuration at on- and off-design conditions, and collecting unsteady- and steady-state data in each configuration; Determining impeller efficiency directly using drive line torquemeter and pump inlet and exit total pressure measurements.

CFD Analysis of Scale Effects on Conventional and Tip-Modified Propellers

DEFF Research Database (Denmark)

Shin, Keun Woo; Andersen, Poul

2017-01-01

Full-scale propeller performance is traditionally predictedby scaling model-scale test results, but the traditionalscaling methods do not take into account hydrodynamicdistinctions of tip-modified propellers in full-scaleperformance. An open-water CFD analysis is made onscale effects of tip...... the transition model shows that laminar and transitionalflow modeling is crucial in model-scale computations.Grid-independent solutions at model and full scale areachieved by grid verification studies. The CFD analysis of scale effects shows that theefficiency gain of the tip-modified propeller is increasedat...

Anesthetic efficacy of the supplemental X-tip intraosseous injection using 4% articaine with 1:100,000 adrenaline in patients with irreversible pulpitis: An in vivo study.

Science.gov (United States)

Bhuyan, Atool Chandra; Latha, Satheesh Sasidharan; Jain, Shefali; Kataki, Rubi

2014-11-01

Pain management remains the utmost important qualifying criteria in minimizing patient agony and establishing a strong dentist-patient rapport. Symptomatic irreversible pulpitis is a painful condition necessitating immediate attention and supplemental anesthetic techniques are often resorted to in addition to conventional inferior alveolar nerve block. The purpose of the study was to evaluate the anesthetic efficacy of X-tip intraosseous injection in patients with symptomatic irreversible pulpitis, in mandibular posterior teeth, using 4% Articaine with 1:100,000 adrenaline as local anesthetic, when the conventional inferior alveolar nerve block proved ineffective. X-tip system was used to administer 1.7 ml of 4% articaine with 1:100,000 adrenaline in 30 patients diagnosed with irreversible pulpitis of mandibular posterior teeth with moderate to severe pain on endodontic access after administration of an inferior alveolar nerve block. The results of the study showed that 25 X-tip injections (83.33%) were successful and 5 X-tip injections (16.66%) were unsuccessful. When the inferior alveolar nerve block fails to provide adequate pulpal anesthesia, X-tip system using 4% articaine with 1:100,000 adrenaline was successful in achieving pulpal anesthesia in patients with irreversible pulpitis.

Energy Saver: Tips on Saving Money & Energy at Home

Energy Technology Data Exchange (ETDEWEB)

None

2017-09-01

Provides consumers with home energy and money savings tips such as insulation, weatherization, heating, cooling, water heating, energy efficient windows, landscaping, lighting, and energy efficient appliances.

Energy Savers: Tips on Saving Money & Energy at Home

Energy Technology Data Exchange (ETDEWEB)

None

2011-12-01

Provides consumers with home energy and money savings tips such as insulation, weatherization, heating, cooling, water heating, energy efficient windows, landscaping, lighting, and energy efficient appliances.

Energy Savers: Tips on Saving Money & Energy at Home

Energy Technology Data Exchange (ETDEWEB)

None

2014-05-01

Provides consumers with home energy and money savings tips such as insulation, weatherization, heating, cooling, water heating, energy efficient windows, landscaping, lighting, and energy efficient appliances.

Energy Savers Tips on Saving Energy& Money at Home

Energy Technology Data Exchange (ETDEWEB)

2003-06-01

Provides consumers with home energy and money savings tips such as insulation, weatherization, heating, cooling, water heating, energy efficient windows, landscaping, lighting, and energy efficient appliances

The validity of the potential model in predicting the structural, dynamical, thermodynamic properties of the unary and binary mixture of water-alcohol: Methanol-water case

Science.gov (United States)

Obeidat, Abdalla; Abu-Ghazleh, Hind

2018-06-01

Two intermolecular potential models of methanol (TraPPE-UA and OPLS-AA) have been used in order to examine their validity in reproducing the selected structural, dynamical, and thermodynamic properties in the unary and binary systems. These two models are combined with two water models (SPC/E and TIP4P). The temperature dependence of density, surface tension, diffusion and structural properties for the unary system has been computed over specific range of temperatures (200-300K). The very good performance of the TraPPE-UA potential model in predicting surface tension, diffusion, structure, and density of the unary system led us to examine its accuracy and performance in its aqueous solution. In the binary system the same properties were examined, using different mole fractions of methanol. The TraPPE-UA model combined with TIP4P-water shows a very good agreement with the experimental results for density and surface tension properties; whereas the OPLS-AA combined with SPCE-water shows a very agreement with experimental results regarding the diffusion coefficients. Two different approaches have been used in calculating the diffusion coefficient in the mixture, namely the Einstein equation (EE) and Green-Kubo (GK) method. Our results show the advantageous of applying GK over EE in reproducing the experimental results and in saving computer time.

Tip Saves Energy, Money for Pennsylvania Plant

Science.gov (United States)

A wastewater treatment plant in Berks County, Pennsylvania is saving nearly $45,000 a year and reducing hundreds of metric tons of greenhouse gases since employing an energy conservation tip offered by the Water Protection Division in EPA’s R3 and PADEP.

Electric dipole (hyper)polarizabilities of selected X2Y2 and X3Y3 (X = Al, Ga, In and Y = P, As): III-V semiconductor clusters. An ab initio comparative study.

Science.gov (United States)

Karamanis, Panaghiotis; Pouchan, Claude; Leszczynski, Jerzy

2008-12-25

A systematic ab initio comparative study of the (hyper)polarizabilities of selected III-V stoichiometric semiconductor clusters has been carried out. Our investigation focuses on the ground state structures of the dimers and on two dissimilar trimer configurations of aluminum, gallium, indium phosphide and arsenide. The basis set effect on both the polarizabilities and hyperpolarizabilities of the studied systems has been explicitly taken into account relying on the augmented correlation consistent aug-cc-pVnZ (n = D, T, Q, and 5) basis sets series. In addition, a rough estimation of the effects of the relativistic effects on the investigated properties is provided by extension of the study to include calculations performed with relativistic electron core potentials (or pseudopotentials). Electron correlation effects have been estimated utilizing methods of increasing predictive reliability, e.g., the Møller-Plesset many body perturbation theory and the couple cluster approach. Our results reveal that in the considered semiconductor species the Group III elements (Al, Ga, In) play a vital role on the values of their relative (hyper)polarizability. At all levels of theory employed the most hyperpolarizable clusters are the indium derivatives while the aluminum arsenide clusters also exhibit high, comparable hyperpolarizabilities. The less hyperpolarizable species are those composed of gallium and this is associated with the strong influence of the nuclear charge on the valence electrons of Ga due to the poor shielding that is provided by the semicore d electrons. In addition, the analysis of the electronic structure and the hyperpolarizability magnitudes reveals that clusters, in which their bonding is characterized by strong electron transfer from the electropositive to the electronegative atoms, are less hyperpolarizable than species in which the corresponding electron transfer is weaker. Lastly, from the methodological point of view our results point out that

Influence of the tip mass on the tip-sample interactions in TM-AFM

Energy Technology Data Exchange (ETDEWEB)

Pishkenari, Hossein Nejat, E-mail: nejat@mech.sharif.edu [Nano-Robotics Laboratory, Center of Excellence in Design, Robotics and Automation, School of Mechanical Engineering, Sharif University of Technology, Tehran, P.O. Box 11365-9465 (Iran, Islamic Republic of); Meghdari, Ali [Nano-Robotics Laboratory, Center of Excellence in Design, Robotics and Automation, School of Mechanical Engineering, Sharif University of Technology, Tehran, P.O. Box 11365-9465 (Iran, Islamic Republic of)

2011-07-15

This paper focuses on the influences of the tip mass ratio (the ratio of the tip mass to the cantilever mass), on the excitation of higher oscillation eigenmodes and also on the tip-sample interaction forces in tapping mode atomic force microscopy (TM-AFM). A precise model for the cantilever dynamics capable of accurate simulations is essential for the investigation of the tip mass effects on the interaction forces. In the present work, the finite element method (FEM) is used for modeling the AFM cantilever to consider the oscillations of higher eigenmodes oscillations. In addition, molecular dynamics (MD) is used to calculate precise data for the tip-sample force as a function of tip vertical position with respect to the sample. The results demonstrate that in the presence of nonlinear tip-sample interaction forces, the tip mass ratio plays a significant role in the excitations of higher eigenmodes and also in the normal force applied on the surface. Furthermore, it has been shown that the difference between responses of the FEM and point-mass models in different system operational conditions is highly affected by the tip mass ratio. -- Highlights: {yields} A strong correlation exists between the tip mass ratio and the 18th harmonic amplitude. {yields} Near the critical tip mass ratio a small change in the tip mass may lead to a significant force change. {yields} Inaccuracy of the lumped model depends significantly on the tip mass ratio.

''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

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.

Facile formation of 2D Co2P@Co3O4 microsheets through in-situ toptactic conversion and surface corrosion: Bifunctional electrocatalysts towards overall water splitting

Science.gov (United States)

Yao, Lihua; Zhang, Nan; Wang, Yin; Ni, Yuanman; Yan, Dongpeng; Hu, Changwen

2018-01-01

Exploring efficient non-precious electrocatalysts for both the hydrogen evolution reaction (HER) and oxygen evolution reaction (OER) is crucial for many renewable energy conversion processes. In this work, we report that 2D Co2P@Co3O4 microsheets can be prepared through an in-situ toptactic conversion from single-crystal β-Co(OH)2 microplatelets, associated with a surface phosphatization and corrosion process. The resultant Co2P@Co3O4 2D hybrid materials can further serve as self-supported bifunctional catalytic electrodes to drive the overall water splitting for HER and OER simultaneously, with low overpotentials and high long-term stability. Furthermore, a water electrolyzer based on Co2P@Co3O4 hybrid as both anode and cathode is fabricated, which achieves 10 mA cm-2 current at only 1.57 V during water splitting process. Therefore, this work provides a facile strategy to obtain 2D Co2P-based micro/nanostructures, which act as low-cost and highly active electrocatalysts towards overall water splitting application.

Casimir friction between polarizable particle and half-space with radiation damping at zero temperature

International Nuclear Information System (INIS)

Høye, J S; I Brevik; Milton, K A

2015-01-01

Casimir friction between a polarizable particle and a semi-infinite space is a delicate physical phenomenon, as it concerns the interaction between a microscopic quantum particle and a semi-infinite reservoir. Not unexpectedly, results obtained in the past about the friction force obtained via different routes are sometimes, at least apparently, wildly different from each other. Recently, we considered the Casimir friction force for two dielectric semi-infinite plates moving parallel to each other Høye and Brevik (2014 Eur. Phys. J. D 68 61), and managed to get essential agreement with results obtained by Pendry (1997 J. Phys.: Condens. Matter 9 10301), Volokitin and Persson (2007 Rev. Mod. Phys. 79 1291), and Barton (2011 New J. Phys. 13 043023; 2011 J. Phys.: Condens. Matter 23 335004). Our method was based upon use of the Kubo formalism. In the present paper we focus on the interaction between a polarizable particle and a dielectric half-space again, and calculate the friction force using the same basic method as before. The new ingredient in the present analysis is that we take into account radiative damping, and derive the modifications thereof. Some comparisons are also made with works from others. Essential agreement with the results of Intravaia, Behunin, and Dalvit can also be achieved using the modification of the atomic polarizability by the metallic plate. (paper)

A thermodynamic derivation of equations for dielectric-relaxation phenomena in anisotropic polarizable media

NARCIS (Netherlands)

Ciancio, V.; Kluitenberg, G.A.

1990-01-01

Using the general methods of non-equilibrium thermodynamics, a theory for anisotropic polarizable media in which dielectric relaxation phenomena occur is developed. Assuming that ii microscopic phenomena give rise to dielectric relaxation, the contributions of these phenomena to the macroscopic

Influence of CVD diamond tips and Er:YAG laser irradiation on bonding of different adhesive systems to dentin.

Science.gov (United States)

da Silva, Melissa Aline; Di Nicolo, Rebeca; Barcellos, Daphne Camara; Batista, Graziela Ribeiro; Pucci, Cesar Rogerio; Rocha Gomes Torres, Carlos; Borges, Alessandra Bühler

2013-01-01

The aim of this study was to compare the microtensile bond strength of three adhesive systems, using different methods of dentin preparation. A hundred and eight bovine teeth were used. The dentin from buccal face was exposed and prepared with three different methods, divided in 3 groups: Group 1 (DT)- diamond tip on a high-speed handpiece; Group 2 (CVD)-CVD tip on a ultrasonic handpiece; Group 3 (LA)-Er: YAG laser. The teeth were divided into 3 subgroups, according adhesive systems used: Subgroup 1-Adper Single Bond Plus/3M ESPE (SB) total-etch adhesive; Subgroup 2-Adper Scotchbond SE/3M ESPE (AS) selfetching adhesive; Subgroup 3-Clearfil SE Bond/Kuraray (CS) selfetching adhesive. Blocks of composite (Filtek Z250-3M ESPE) 4 mm high were built up and specimens were stored in deionized water for 24 hours at 37°C. Serial mesiodistal and buccolingual cuts were made and stick-like specimens were obtained, with transversal section of 1.0 mm(2). The samples were submitted to microtensile test at 1 mm/min and load of 10 kg in a universal testing machine. Data (MPa) were subjected to ANOVA and Tukey's tests (p adhesive produced significantly lower bond strength values compared to other groups. Surface treatment with Er: YAG laser associated with Single Bond Plus or Clearfil SE Bond adhesives and surface treatment with CVD tip associated with Adper Scotchbond SE adhesive produced significantly lower bond strength values compared to surface treatment with diamond or CVD tips associated with Single Bond Plus or Adper Scotchbond SE adhesives. Interactions between laser and the CVD tip technologies and the different adhesive systems can produce a satisfactory bonding strength result, so that these associations may be beneficial and enhance the clinical outcomes.

P4-ATPases

DEFF Research Database (Denmark)

Lopez Marques, Rosa Laura; Theorin, Lisa; Palmgren, Michael Broberg

2014-01-01

) comprises lipid flippases that catalyze the translocation of phospholipids from the exoplasmic to the cytosolic leaflet of cell membranes. While initially characterized as aminophospholipid translocases, recent studies of individual P4-ATPase family members from fungi, plants, and animals show that P4......Cellular membranes, notably eukaryotic plasma membranes, are equipped with special proteins that actively translocate lipids from one leaflet to the other and thereby help generate membrane lipid asymmetry. Among these ATP-driven transporters, the P4 subfamily of P-type ATPases (P4-ATPases...... to include the regulation of membrane traffic, cytoskeletal dynamics, cell division, lipid metabolism, and lipid signaling. In this review, we will summarize the basic features of P4-ATPases and the physiological implications of their lipid transport activity in the cell....

Molecular hydrogen solvated in water – A computational study

International Nuclear Information System (INIS)

Śmiechowski, Maciej

2015-01-01

The aqueous hydrogen molecule is studied with molecular dynamics simulations at ambient temperature and pressure conditions, using a newly developed flexible and polarizable H 2 molecule model. The design and implementation of this model, compatible with an existing flexible and polarizable force field for water, is presented in detail. The structure of the hydration layer suggests that first-shell water molecules accommodate the H 2 molecule without major structural distortions and two-dimensional, radial-angular distribution functions indicate that as opposed to strictly tangential, the orientation of these water molecules is such that the solute is solvated with one of the free electron pairs of H 2 O. The calculated self-diffusion coefficient of H 2 (aq) agrees very well with experimental results and the time dependence of mean square displacement suggests the presence of caging on a time scale corresponding to hydrogen bond network vibrations in liquid water. Orientational correlation function of H 2 experiences an extremely short-scale decay, making the H 2 –H 2 O interaction potential essentially isotropic by virtue of rotational averaging. The inclusion of explicit polarizability in the model allows for the calculation of Raman spectra that agree very well with available experimental data on H 2 (aq) under differing pressure conditions, including accurate reproduction of the experimentally noted trends with solute pressure or concentration

Characterization of SCC crack tips and surface oxide layers in alloy 600

Energy Technology Data Exchange (ETDEWEB)

Fujii, Katsuhiko; Fukuya, Koji [Inst. of Nuclear Safety System Inc., Mihama, Fukui (Japan)

2002-09-01

In order to investigate the mechanism of primary water stress corrosion cracking (SCC), direct observation of microstructures of SCC crack tips and surface oxide layers in alloy 600 were carried out. A focused-ion beam (FIB) micro-processing technique was applied to prepare electron transparent foils including the crack tip and the surface oxide layer without any damage to those microstructures. Transmission electron microscopy and analysis were used to characterize the crack tips and surface oxide layers. Cr-rich oxides and a metal-Ni phase were identified in the crack tips and grain boundaries ahead of the crack tips independent of dissolved hydrogen concentrations. >From the fact that the Cr-rich oxides and metal-Ni phase were observed in the inner surface oxide layer, the same oxidation mechanism as the surface is proposed for the crack tip region and internal oxidation accompanying selective Cr oxidation is suggested as the mechanism. (author)

Modeling shoot-tip temperature in the greenhouse environment

International Nuclear Information System (INIS)

Faust, J.E.; Heins, R.D.

1998-01-01

An energy-balance model is described that predicts vinca (Catharanthus roseus L.) shoot-tip temperature using four environmental measurements: solar radiation and dry bulb, wet bulb, and glazing material temperature. The time and magnitude of the differences between shoot-tip and air temperature were determined in greenhouses maintained at air temperatures of 15, 20, 25, 30, or 35 °C. At night, shoot-tip temperature was always below air temperature. Shoot-tip temperature decreased from 0.5 to 5 °C below air temperature as greenhouse glass temperature decreased from 2 to 15 °C below air temperature. During the photoperiod under low vapor-pressure deficit (VPD) and low air temperature, shoot-tip temperature increased ≈4 °C as solar radiation increased from 0 to 600 W·m -2 . Under high VPD and high air temperature, shoot-tip temperature initially decreased 1 to 2 °C at sunrise, then increased later in the morning as solar radiation increased. The model predicted shoot-tip temperatures within ±1 °C of 81% of the observed 1-hour average shoot-tip temperatures. The model was used to simulate shoot-tip temperatures under different VPD, solar radiation, and air temperatures. Since the rate of leaf and flower development are influenced by the temperature of the meristematic tissues, a model of shoot-tip temperature will be a valuable tool to predict plant development in greenhouses and to control the greenhouse environment based on a plant temperature setpoint. (author)

Anesthetic efficacy of the supplemental X-tip intraosseous injection using 4% articaine with 1:100,000 adrenaline in patients with irreversible pulpitis: An in vivo study

Science.gov (United States)

Bhuyan, Atool Chandra; Latha, Satheesh Sasidharan; Jain, Shefali; Kataki, Rubi

2014-01-01

Introduction: Pain management remains the utmost important qualifying criteria in minimizing patient agony and establishing a strong dentist–patient rapport. Symptomatic irreversible pulpitis is a painful condition necessitating immediate attention and supplemental anesthetic techniques are often resorted to in addition to conventional inferior alveolar nerve block. Aim: The purpose of the study was to evaluate the anesthetic efficacy of X-tip intraosseous injection in patients with symptomatic irreversible pulpitis, in mandibular posterior teeth, using 4% Articaine with 1:100,000 adrenaline as local anesthetic, when the conventional inferior alveolar nerve block proved ineffective. Materials and Methods: X-tip system was used to administer 1.7 ml of 4% articaine with 1:100,000 adrenaline in 30 patients diagnosed with irreversible pulpitis of mandibular posterior teeth with moderate to severe pain on endodontic access after administration of an inferior alveolar nerve block. Results: The results of the study showed that 25 X-tip injections (83.33%) were successful and 5 X-tip injections (16.66%) were unsuccessful. Conclusion: When the inferior alveolar nerve block fails to provide adequate pulpal anesthesia, X-tip system using 4% articaine with 1:100,000 adrenaline was successful in achieving pulpal anesthesia in patients with irreversible pulpitis. PMID:25506137

High Precision Measurement of the Neutron Polarizabilities via Compton Scattering on Deuterium at Eγ=65 MeV

Science.gov (United States)

Sikora, Mark; Compton@HIGS Team

2017-01-01

The electric (αn) and magnetic (βn) polarizabilities of the neutron are fundamental properties arising from its internal structure which describe the nucleon's response to applied electromagnetic fields. Precise measurements of the polarizabilities provide crucial constraints on models of Quantum Chromodynamics (QCD) in the low energy regime such as Chiral Effective Field Theories as well as emerging ab initio calculations from lattice-QCD. These values also contribute the most uncertainty to theoretical determinations of the proton-neutron mass difference. Historically, the experimental challenges to measuring αn and βn have been due to the difficulty in obtaining suitable targets and sufficiently intense beams, leading to significant statistical uncertainties. To address these issues, a program of Compton scattering experiments on the deuteron is underway at the High Intensity Gamma Source (HI γS) at Duke University with the aim of providing the world's most precise measurement of αn and βn. We report measurements of the Compton scattering differential cross section obtained at an incident photon energy of 65 MeV and discuss the sensitivity of these data to the polarizabilities.

High Precision Measurement of the Neutron Polarizabilities via Compton Scattering on Deuterium at HI γS

Science.gov (United States)

Sikora, Mark

2016-09-01

The electric (αn) and magnetic (βn) polarizabilities of the neutron are fundamental properties arising from its internal structure which describe the nucleon's response to applied electromagnetic fields. Precise measurements of the polarizabilities provide crucial constraints on models of Quantum Chromodynamics (QCD) in the low energy regime such as Chiral Effective Field Theories as well as emerging ab initio calculations from lattice-QCD. These values also contribute the most uncertainty to theoretical determinations of the proton-neutron mass difference. Historically, the experimental challenges to measuring αn and βn have been due to the difficulty in obtaining suitable targets and sufficiently intense beams, leading to significant statistical uncertainties. To address these issues, a program of Compton scattering experiments on the deuteron is underway at the High Intensity Gamma Source (HI γS) at Duke University with the aim of providing the world's most precise measurement of αn and βn. We report measurements of the Compton scattering differential cross section obtained at incident photon energies of 65 and 85 MeV and discuss the sensitivity of these data to the polarizabilities.

Polarizability and binding energy of a shallow donor in spherical quantum dot-quantum well (QD-QW)

Science.gov (United States)

Rahmani, K.; Chrafih, Y.; M’Zred, S.; Janati, S.; Zorkani, I.; Jorio, A.; Mmadi, A.

2018-03-01

The polarizability and the binding energy is estimated for a shallow donor confined to move in inhomogeneous quantum dots (CdS/HgS/CdS). In this work, the Hass variational method within the effective mass approximation in used in the case of an infinitely deep well. The polarizability and the binding energy depend on the inner and the outer radius of the QDQW, also it depends strongly on the donor position. It’s found that the stark effect is more important when the impurity is located at the center of the (QDQW) and becomes less important when the donor moves toward the extremities of the spherical layer. When the electric field increases, the binding energy and the polarizability decreases. Its effects is more pronounced when the impurity is placed on the center of the spherical layer and decrease when the donor move toward extremities of this spherical layer. We have demonstrated the existence of a critical value {≤ft( {{{{R_1}} \\over {{R_2}}}} \\right)cri} which can be used to distinguish the tree dimension confinement from the spherical surface confinement and it’s may be important for the nanofabrication techniques.

PARTIAL TRISOMY 4p AND PARTIAL MONOSOMY 13q: CASE REPORT AND A LITERATURE REVIEW.

Science.gov (United States)

Puvabanditsin, S; Herrera-Garcia, G; Gengel, N; Hussein, K; February, M; Mayne, J; Mehta, R

2016-01-01

We report on a term first born dichorionic-diamniotic twin with deletion of the distal long arm of chromosome 13, partial trisomy of the short arm of chromosome 4, intrauterine growth retardation, and multiple anomalies including microcephaly, colpocephaly, absent corpus callosum, bulbous tip of the nose, large and low set ears, macroglossia, thin upper lip, double outlet right ventricle, atria/ventricular septal defect, cleft mitral valve, pulmonary stenosis, single umbilical artery, multicystic dysplastic left kidney, sacral dimple, anterior displacement of anus, simian creases, abnormal thumb (congenital clasped thumb), overlapping toes, and congenital hypothyroidism. This is the first report of a patient with partial trisomy 4p and partial monosomy 13q.

Comparison of Tongue-in-Groove and Columellar Strut on Rotation and Projection in Droopy Nasal Tip: Contribution of a Cap Graft.

Science.gov (United States)

Demir, Uygar Levent

2018-05-01

Underrotation of the nasal tip with narrow nasolabial angle is a common nasal deformity that leads to a long nose appearance, named drooping nose. In these patients, there are various techniques described to correct droopy tip and to achieve a desirable nasal tip rotation such as lateral crural steal, lateral crural overlay, tongue-ingroove, columellar strut graft, tip rotation sutures, cephalic trimming, and others. In this study, the effects of tongue-in-groove (TIG) and columellar strut graft (CS) and the contribution of cap graft on nasal tip rotation and projection were evaluated. Twenty-eight consecutive patients who underwent open approach rhinoplasty by the same senior author (ULD) between January 2015 and December 2016 with the diagnosis of septonasal deformity and droopy nasal tip were included. In 9 of these patients nasal tip was constructed with strut graft, in 6 patients with both strut and cap grafts, in 6 patients with TIG technique and in 7 patients with both TIG and cap graft. Standardized right lateral images were taken preoperatively and 6 months postoperatively to use for further assessments. The nasal tip rotation was evaluated by measuring nasolabial angle (NLA) and the nasal projection (NP) was evaluated by using the Goode method. Finally, the postoperative values of NLA and NP at the 6th month were compared with preoperative recorded values in between groups. Each group showed increase at nasal projection; however, significance was present only in CS graft and TIG groups (P=0.011 and P=0.027 relatively). Each 4 groups showed significant increase in nasal tip rotation. In addition, the comparison of percent changes between preoperative and postoperative NP and NLA revealed no difference (P=0.56 and P=0.431 relatively). In conclusion, the authors argued that TIG and CS graft techniques are both reliable methods to correct droopy nasal tip and using additional cap graft over dome area when required is safe and useful.

Scaled multiple holes suction tip for microneurosurgery; Technical note

Directory of Open Access Journals (Sweden)

Abdolkarim Rahmanian, Associate Professor of Neurosurgery

2017-12-01

Conclusion: The new suction tip permits easy and precise adjustment of suction power in microneurosirgical operations. Our scaled 3 and 4-hole suction tip is a simple and useful device for controlling the suction power during the microneurosurgeical procedures.

The 4s24p3-4s4p4 transition in AsI-like AgXV

International Nuclear Information System (INIS)

Dong Chenzhong; Zhao Jinbao

1992-01-01

Some terms of the 4s 4p 4 configuration in RuXII, RhXIII and PdXIV ions can be improved and all the energy values of the configuration in AgXV can be predicted theoretically by means of a configuration-interaction ab initio analysis for the level structure of the 4s 4p 4 configuration along the AsI sequence of KrIV-AgXV ions. Calculations of the wavelengths and oscillator strenghts are presented for the 4s 2 4p 3 -4s 4p 4 transition in AgXV. (orig.)

Newborn Care: 10 Tips for Stressed-Out Parents

Science.gov (United States)

... a veteran, consider 10 practical tips to keep stress under control. Resist the urge to count caffeine as a major food group or a substitute for sleep. Instead, eat a healthy diet, drink plenty of water and get some ...

Tipping Point

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Full Text Available ... death electrical fall furniture head injury product safety television tipover tv Watch the video in Adobe Flash ... tv tip-overs. The force of a large television falling from tipping furniture can be staggering. A ...

Tipping Point

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Full Text Available ... and furniture, appliance and tv tip-overs. The force of a large television falling from tipping furniture ... 50 lb. TV falls with about the same force as child falling from the third story of ...

Tipping Point

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Full Text Available ... Tipping Point by CPSC Blogger September 22, 2009 appliance child Childproofing CPSC danger death electrical fall furniture ... about horrible accidents involving young children and furniture, appliance and tv tip-overs. The force of a ...

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.

Tips pentacene crystal alignment for improving performance of solution processed organic thin film transistors

Science.gov (United States)

He, Zhengran

A newly-developed p-type organic semiconductor 6,13-bis (triisopropylsilylethynyl) pentacene (TIPS pentacene) demonstrates various advantages such as high mobility, air stability and solution processibility, but at the same time its application is restricted by major issues, such as crystal misorientation and performance variation of organic thin-film transistors (OTFTs). This dissertation demonstrates several different approaches to address these issues. As a result, both crystal orientation and areal coverage can be effectively improved, leading to an enhancement of average mobility and performance consistency of OTFTs. Chapter 1 presents an introduction and background of this dissertation. Chapter 2 explores the usage of inorganic silica nanoparticles to manipulate the morphology of TIPS pentacene thin films and the performance of solution-processed organic OTFTs. The resultant drop-cast films yield improved morphological uniformity at ~10% SiO2 loading, which also leads to a 3-fold increase in average mobility and nearly 4-times reduction in the ratio of standard deviation of mobility (μStdev) to average mobility (μAvg). The experimental results suggest that the SiO2 nanoparticles mostly aggregate at TIPS pentacene grain boundaries, and that 10% nanoparticle concentration effectively reduces the undesirable crystal misorientation without considerably compromising TIPS pentacene crystallinity. Chapter 3 discusses the utilization of air flow to effectively reduce the TIPS pentacene crystal anisotropy and enhance performance consistency in OTFTs. Under air-flow navigation (AFN), TIPS pentacene forms thin films with improved crystal orientation and increased areal coverage, which subsequently lead to a four-fold increase of average hole mobility and one order of magnitude enhancement in performance consistency. Chapter 4 investigates the critical roles of lateral and vertical phase separation in the performance of the next-generation organic and hybrid electronic

Understanding and Mitigating Tip Leakage and Endwall Losses in High Pressure Ratio Cores

Science.gov (United States)

Christophel, Jesse

2015-01-01

Reducing endwall and tip secondary flow losses will be a key enabler for the next generation of commercial and military air transport and will be an improvement on the state-of-the-art in turbine loss reduction strategies. The objective of this research is three-fold: 1) To improve understanding of endwall secondary flow and tip clearance losses 2) To develop novel technologies to mitigate these losses and test them in low-speed cascade and rig environments 3) To validate predictive tools To accomplish these objectives, Pratt & Whitney (P&W) has teamed with Pennsylvania State University (PSU) to experimentally test new features designed by P&W. P&W will create new rim-cavity features to reduce secondary flow loss and improve purge flow cooling effectiveness and new blade tip features to manage leakage flows and reduce tip leakage secondary flow loss. P&W is currently developing technologies in these two areas that expect to be assimilated in the N+2/N+3 generation of commercial engines.

Tips for TIPS

NARCIS (Netherlands)

Cuijpers, C.F.

2015-01-01

The transjugular intrahepatic portosystemic shunt (TIPS) procedure is one of the most technically challenging procedures in interventional radiology. During the procedure, interventional radiologists (IRs) insert very thin and long instruments through a little incision in the patient’s neck. They

CPAP Tips

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... now Try it free Find out why Close CPAP Tips from FDA USFoodandDrugAdmin Loading... Unsubscribe from USFoodandDrugAdmin? ... apnea and use a continuous positive airway pressure (CPAP) device when sleeping? Here are some tips from ...

Trade and Industrial Policy Strategies (TIPS) Core Grant - Phase IV ...

International Development Research Centre (IDRC) Digital Library (Canada)

Established in 1996, Trade and Industrial Policy Strategies (TIPS) is an organization that coordinates a network of researchers that seeks to provide the Government of ... International Water Resources Association, in close collaboration with IDRC, is holding a webinar titled “Climate change and adaptive water management: ...

Tipping Point

Medline Plus

Full Text Available ... OnSafety CPSC Stands for Safety The Tipping Point Home > 60 Seconds of Safety (Videos) > The Tipping Point ... 24 hours a day. For young children whose home is a playground, it’s the best way to ...

Counter-measures to reduce the effects of spoil tips on the quality of ground water-standard-setting boundary conditions and implementation; Gegenmassnahmen zur Verminderung der Auswirkungen von Abraumkippen auf die Grundwasserbeschaffenheit. Normative Rahmenbedingungen und Umsetzung

Energy Technology Data Exchange (ETDEWEB)

Cremer, Nils [Erfverband, Bergheim (Germany). Abt. Grundwasser; Bolle, Christian [Ministerium fuer Wirtschaft, Energie, Bauen, Wohnen und Verkehr des Landes Nordrhein-Westfalen, Duesseldorf (Germany)

2010-10-15

The lignite mining industry in North Rhine-Westphalia gives rise to large spoil tips because of the mining methods. In the Rhenish lignite districts spoil quantities of over 30 bn m{sup 3} will accumulate in tips covering a total area of 300 km{sup 2} by the end of open-cast mining in the 2040s. It is important to counteract by suitable measures the effects of these waste tips, which are characterised essentially by pyrite oxidation, on the future quality of ground water after its renewed rise. This contribution describes the counter-measures already used for some time to reduce the effects on the ground water quality both from standard-setting, chemical and technical points of view. Furthermore the effectiveness of the measures described and thus the contribution to ground water protection and also to safeguard of the water supply can be specified. (orig.)

SYNTHESIS OF TETRA-p-PROPENYLTETRAESTERCALIX[4]ARENE AND TETRA-p-PROPENYLTETRACARBOXYLICACIDCALIX[4]ARENE FROM p-t-BUTYLPHENOL

Directory of Open Access Journals (Sweden)

Triana Kusumaningsih

2010-06-01

Full Text Available A research has been conducted to synthesize tetra-p-propenyltetraestercalix[4]arene and tetra-p-propenyltetracarboxylicacidcalix[4] arene using p-t-butylphenol as a starting material. The synthesis was carried out in following stages, i.e (1 synthesis of p-t-butylcalix[4]arene from p-t-butylphenol, (2 debutylation of p-t-butylcalix[4]arene, (3 tetraallilation of 25,26,27,28-tetrahydroxycalix[4]arene with NaH and allilbromida in dry tetrahydrofuran, (4 Claissen rearrangement of 25,26,27,28-tetrapropenyloxycalix[4]arene, (5 esterification of tetra-p-propenyltetrahydroxycalix[4]arene, (6 hydrolisis of tetra-p-propenyltetraestercalix[4]arene. The all structures of products were observed by means of melting point, FTIR, and 1H-NMR spectrometers. Tetra-p-propenyltetraestercalix[4]arene compound was obtained as yellow liquid product in 55.08% yield. Tetra-p-propenyltetracarboxylicacidcalix[4]arene compound was obtained as white solid product with the melting point 135-137 °C at decomposed and in 70.05% yield.   Keywords: calix[4]arene, Claissen rearrangement, esterification, hydrolisis

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

DEFF Research Database (Denmark)

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

1998-01-01

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

CPAP Tips

Medline Plus

Full Text Available ... now Try it free Find out why Close CPAP Tips from FDA USFoodandDrugAdmin Loading... Unsubscribe from USFoodandDrugAdmin? ... apnea and use a continuous positive airway pressure (CPAP) device when sleeping? Here are some tips from ...

A novel method for accurate needle-tip identification in trans-rectal ultrasound-based high-dose-rate prostate brachytherapy.

Science.gov (United States)

Zheng, Dandan; Todor, Dorin A

2011-01-01

In real-time trans-rectal ultrasound (TRUS)-based high-dose-rate prostate brachytherapy, the accurate identification of needle-tip position is critical for treatment planning and delivery. Currently, needle-tip identification on ultrasound images can be subject to large uncertainty and errors because of ultrasound image quality and imaging artifacts. To address this problem, we developed a method based on physical measurements with simple and practical implementation to improve the accuracy and robustness of needle-tip identification. Our method uses measurements of the residual needle length and an off-line pre-established coordinate transformation factor, to calculate the needle-tip position on the TRUS images. The transformation factor was established through a one-time systematic set of measurements of the probe and template holder positions, applicable to all patients. To compare the accuracy and robustness of the proposed method and the conventional method (ultrasound detection), based on the gold-standard X-ray fluoroscopy, extensive measurements were conducted in water and gel phantoms. In water phantom, our method showed an average tip-detection accuracy of 0.7 mm compared with 1.6 mm of the conventional method. In gel phantom (more realistic and tissue-like), our method maintained its level of accuracy while the uncertainty of the conventional method was 3.4mm on average with maximum values of over 10mm because of imaging artifacts. A novel method based on simple physical measurements was developed to accurately detect the needle-tip position for TRUS-based high-dose-rate prostate brachytherapy. The method demonstrated much improved accuracy and robustness over the conventional method. Copyright © 2011 American Brachytherapy Society. Published by Elsevier Inc. All rights reserved.

Water-rock interactions and the pH stability of groundwater from Yucca Mountain, Nevada

International Nuclear Information System (INIS)

Ebinger, M.H.

1992-01-01

Titrations of acidic solutions in waters from the tuff and carbonate aquifers at Yucca Mountain were simulated using the geochemical codes PHREEQE and EQ3/6. The simulations tested pH stability of the waters in the presence of different minerals and in their absence. Two acidic solutions, 10 -4 HCl and 10 -4 M UO 2 (NO 3 ) 2 , were titrated in to the water. Little pH and/or compositional change resulted in the groundwater when the HCl solution was titrated, but significant pH and CO 2 fugacity changes were observed when UO 2 (NO 3 ) 2 was titrated. Water interactions with alkali feldspar, quartz or cristobalite, and Ca-smectite buffered the pH and compositional changes in the carbonate water and decreased the magnitude of pH and compositional changes when small volumes of UO 2 (NO 3 ) 2 added to the tuffaceous waters

SA-4-1BBL costimulation inhibits conversion of conventional CD4+ T cells into CD4+ FoxP3+ T regulatory cells by production of IFN-γ.

Directory of Open Access Journals (Sweden)

Shravan Madireddi

Full Text Available Tumors convert conventional CD4(+ T cells into induced CD4(+CD25(+FoxP3(+ T regulatory (iTreg cells that serve as an effective means of immune evasion. Therefore, the blockade of conventional CD4(+ T cell conversion into iTreg cells represents an attractive target for improving the efficacy of various immunotherapeutic approaches. Using a novel form of 4-1BBL molecule, SA-4-1BBL, we previously demonstrated that costimulation via 4-1BB receptor renders both CD4(+and CD8(+ T effector (Teff cells refractory to inhibition by Treg cells and increased intratumoral Teff/Treg cell ratio that correlated with therapeutic efficacy in various preclinical tumor models. Building on these studies, we herein show for the first time, to our knowledge, that signaling through 4-1BB inhibits antigen- and TGF-β-driven conversion of naïve CD4(+FoxP3(- T cells into iTreg cells via stimulation of IFN-γ production by CD4(+FoxP3(- T cells. Importantly, treatment with SA-4-1BBL blocked the conversion of CD4(+FoxP3(- T cells into Treg cells by EG.7 tumors. Taken together with our previous studies, these results show that 4-1BB signaling negatively modulate Treg cells by two distinct mechanisms: i inhibiting the conversion of CD4(+FoxP3(- T cells into iTreg cells and ii endowing Teff cells refractory to inhibition by Treg cells. Given the dominant role of Treg cells in tumor immune evasion mechanisms, 4-1BB signaling represents an attractive target for favorably tipping the Teff:Treg balance toward Teff cells with important implications for cancer immunotherapy.

Glu-311 in External Loop 4 of the Sodium/Proline Transporter PutP Is Crucial for External Gate Closure*

Science.gov (United States)

Bracher, Susanne; Guérin, Kamila; Polyhach, Yevhen; Jeschke, Gunnar; Dittmer, Sophie; Frey, Sabine; Böhm, Maret; Jung, Heinrich

2016-01-01

The available structural information on LeuT and structurally related transporters suggests that external loop 4 (eL4) and the outer end of transmembrane domain (TM) 10′ participate in the reversible occlusion of the outer pathway to the solute binding sites. Here, the functional significance of eL4 and the outer region of TM10′ are explored using the sodium/proline symporter PutP as a model. Glu-311 at the tip of eL4, and various amino acids around the outer end of TM10′ are identified as particularly crucial for function. Substitutions at these sites inhibit the transport cycle, and affect in part ligand binding. In addition, changes at selected sites induce a global structural alteration in the direction of an outward-open conformation. It is suggested that interactions between the tip of eL4 and the peptide backbone at the end of TM10′ participate in coordinating conformational alterations underlying the alternating access mechanism of transport. Together with the structural information on LeuT-like transporters, the results further specify the idea that common design and functional principles are maintained across different transport families. PMID:26728461

New experimental method for investigation of the nucleon polarizabilities

International Nuclear Information System (INIS)

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

2010-01-01

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

Tipping Point

Medline Plus

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Population inversion and gain calculations for 4p54d-4p55p and 4p55s - 4p55p Kr-like transitions in Y IV, Zr V, Nb VI and Mo VII

International Nuclear Information System (INIS)

Fournier, K.B.; Goldstein, W.H.; Stutman, D.; Finkenthal, M.; Soukhanovskii, V.; May, M.J.

1999-01-01

We present calculations of the quasi-steady state gain coefficient for the 4p 5 4d 1 P-4p 5 5p 1/2[1/2] 0 transition in Kr-like Y IV, Zr V, Nb VI and Mo VII ions. Gain coefficients which can lead to FUV-VUV (∝260 to 60 nm) lasing are found in all ions. Large gain coefficients are found for each ion at temperatures in excess of the ion's equilibrium temperature; realizing lasing in these systems will require a transient excitation mechanism. The density at which the maximal gain coefficient obtains increases for increasing ionization state. The 4p 5 5s 1/2[1/2] 1 -4p 5 5p 1/2[1/2] 0 and 4p 5 5s 3/2[3/2] 1 -4p 5 5p 1/2[1/2] 0 transitions also show population inversion and modest gain coefficients. Attractive features of these ions as potential lasents are the large ratio between the energy of the lasing transition and the excitation energy of the upper level of the lasing transition as well as the case with which they are produced in a low temperature, table-top scale plasma source. (orig.)

Structures, Vibrational And Electronic Properties Of (F2O)N (N=2-4) Clusters

International Nuclear Information System (INIS)

Bahat, M.

2008-01-01

Recently, molecular clusters are the subject of several experimental and computational studies by means of their bonding structures. We studied, first time, small difluorine monoxide clusters such as dimer (linear, cyclic, bifurcated), trimer and tetramer structures using B3LYP variant of density functional theory with cc-pVDZ basis set. On the basis of the optimized geometry, various energy properties such as binding energy, molecular orbital energies, two and three body interaction energies have been calculated. Additionally dipole moment, polarizability, anisotropic polarizability and hyper polarizability have been calculated and compared with monomer structure

Exact-exchange time-dependent density-functional theory for static and dynamic polarizabilities

International Nuclear Information System (INIS)

Hirata, So; Ivanov, Stanislav; Bartlett, Rodney J.; Grabowski, Ireneusz

2005-01-01

Time-dependent density-functional theory (TDDFT) employing the exact-exchange functional has been formulated on the basis of the optimized-effective-potential (OEP) method of Talman and Shadwick for second-order molecular properties and implemented into a Gaussian-basis-set, trial-vector algorithm. The only approximation involved, apart from the lack of correlation effects and the use of Gaussian-type basis functions, was the consistent use of the adiabatic approximation in the exchange kernel and in the linear response function. The static and dynamic polarizabilities and their anisotropy predicted by the TDDFT with exact exchange (TDOEP) agree accurately with the corresponding values from time-dependent Hartree-Fock theory, the exact-exchange counterpart in the wave function theory. The TDOEP is free from the nonphysical asymptotic decay of the exchange potential of most conventional density functionals or from any other manifestations of the incomplete cancellation of the self-interaction energy. The systematic overestimation of the absolute values and dispersion of polarizabilities that plagues most conventional TDDFT cannot be seen in the TDOEP

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.

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

Science.gov (United States)

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

2016-12-01

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

Effects of bromine on mitosis in root-tips of Allium cepa

Energy Technology Data Exchange (ETDEWEB)

Chury, J; Slouka, V

1949-01-01

The root-tips of Allium cepa, 1.5-2 cm. long, were exposed to pure bromine vapor for five minutes. The root-tips were then washed for ten minutes in water, and kept in fresh-water at a temperature of 20-24/sup 0/C. Squash preparations were made and stained according to the method of Darlington and La Cour. Bromine acting for five minutes on the root-tips of Allium has a specific effect on the cell nucleus in the resting stage. The effects induced are shown thirty-six hours after treatment by spindle abnormalities in metaphase and anaphase, and result in polyploidy in a large number of cells. Bromine produces chromosome and chromatid fragmentation; the latter may be followed by reunion. The effect of the bromine is cumulative and depends on the time which elapses between treatment and fixation. The cytological effects induced by bromine strongly suggest that it is another specific mutafacient chemical.

Determination of phase diagrams via computer simulation: methodology and applications to water, electrolytes and proteins

International Nuclear Information System (INIS)

Vega, C; Sanz, E; Abascal, J L F; Noya, E G

2008-01-01

In this review we focus on the determination of phase diagrams by computer simulation, with particular attention to the fluid-solid and solid-solid equilibria. The methodology to compute the free energy of solid phases will be discussed. In particular, the Einstein crystal and Einstein molecule methodologies are described in a comprehensive way. It is shown that both methodologies yield the same free energies and that free energies of solid phases present noticeable finite size effects. In fact, this is the case for hard spheres in the solid phase. Finite size corrections can be introduced, although in an approximate way, to correct for the dependence of the free energy on the size of the system. The computation of free energies of solid phases can be extended to molecular fluids. The procedure to compute free energies of solid phases of water (ices) will be described in detail. The free energies of ices Ih, II, III, IV, V, VI, VII, VIII, IX, XI and XII will be presented for the SPC/E and TIP4P models of water. Initial coexistence points leading to the determination of the phase diagram of water for these two models will be provided. Other methods to estimate the melting point of a solid, such as the direct fluid-solid coexistence or simulations of the free surface of the solid, will be discussed. It will be shown that the melting points of ice Ih for several water models, obtained from free energy calculations, direct coexistence simulations and free surface simulations agree within their statistical uncertainty. Phase diagram calculations can indeed help to improve potential models of molecular fluids. For instance, for water, the potential model TIP4P/2005 can be regarded as an improved version of TIP4P. Here we will review some recent work on the phase diagram of the simplest ionic model, the restricted primitive model. Although originally devised to describe ionic liquids, the model is becoming quite popular to describe the behavior of charged colloids

Thermoelectric voltage at a nanometer-scale heated tip point contact

International Nuclear Information System (INIS)

Fletcher, Patrick C; Lee, Byeonghee; King, William P

2012-01-01

We report thermoelectric voltage measurements between the platinum-coated tip of a heated atomic force microscope (AFM) cantilever and a gold-coated substrate. The cantilevers have an integrated heater–thermometer element made from doped single crystal silicon, and a platinum tip. The voltage can be measured at the tip, independent from the cantilever heating. We used the thermocouple junction between the platinum tip and the gold substrate to measure thermoelectric voltage during heating. Experiments used either sample-side or tip-side heating, over the temperature range 25–275 °C. The tip–substrate contact is ∼4 nm in diameter and its average measured Seebeck coefficient is 3.4 μV K −1 . The thermoelectric voltage is used to determine tip–substrate interface temperature when the substrate is either glass or quartz. When the non-dimensional cantilever heater temperature is 1, the tip–substrate interface temperature is 0.593 on glass and 0.125 on quartz. Thermal contact resistance between the tip and the substrate heavily influences the tip–substrate interface temperature. Measurements agree well with modeling when the tip–substrate interface contact resistance is 10 8 K W −1 . (paper)

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)

Model Hamiltonian Calculations of the Nonlinear Polarizabilities of Conjugated Molecules.

Science.gov (United States)

Risser, Steven Michael

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

The tipping point: A mathematical model for the profit-driven abandonment of restaurant tipping

Science.gov (United States)

Clifton, Sara M.; Herbers, Eileen; Chen, Jack; Abrams, Daniel M.

2018-02-01

The custom of voluntarily tipping for services rendered has gone in and out of fashion in America since its introduction in the 19th century. Restaurant owners that ban tipping in their establishments often claim that social justice drives their decisions, but we show that rational profit-maximization may also justify the decisions. Here, we propose a conceptual model of restaurant competition for staff and customers, and we show that there exists a critical conventional tip rate at which restaurant owners should eliminate tipping to maximize profits. Because the conventional tip rate has been increasing steadily for the last several decades, our model suggests that restaurant owners may abandon tipping en masse when that critical tip rate is reached.

Effect of tip geometry on photo-electron-emission from nanostructures.

Science.gov (United States)

Teki, Ranganath; Lu, Toh-Ming; Koratkar, Nikhil

2009-03-01

We show in this paper the strong effect of tip geometry on the photo-electron-emission behavior of nanostructured surfaces. To study the effect of tip geometry we compared the photo-emissivity of Ru and Pt nanorods with pyramidal shaped tips to that of carbon nanorods that display flat top (planar) tips. Flat top architectures gave no significant increase in the emission current, while nanostructures with pyramidal shaped tips showed 3-4 fold increase in photo-emission compared to a thin film of the same material. Pyramidal tip geometries increase the effective surface area that is exposed to the incident photon-flux thereby enhancing the photon-collection probability of the system. Such nano-structured surfaces show promise in a variety of device applications such as photo-detectors, photon counters and photo-multiplier tubes.

Bond-Valence Constraints on Liquid Water Structure

International Nuclear Information System (INIS)

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

2009-01-01

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

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....

Accelerating GW calculations with optimal polarizability basis

Energy Technology Data Exchange (ETDEWEB)

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

2011-03-15

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

Thermophysical properties of supercritical water and bond flexibility.

Science.gov (United States)

Shvab, I; Sadus, Richard J

2015-07-01

Molecular dynamics results are reported for the thermodynamic properties of supercritical water using examples of both rigid (TIP4P/2005) and flexible (TIP4P/2005f) transferable interaction potentials. Data are reported for pressure, isochoric and isobaric heat capacities, the thermal expansion coefficient, isothermal and adiabatic compressibilities, Joule-Thomson coefficient, speed of sound, self-diffusion coefficient, viscosities, and thermal conductivity. Many of these properties have unusual behavior in the supercritical phase such as maximum and minimum values. The effectiveness of bond flexibility on predicting these properties is determined by comparing the results to experimental data. The influence of the intermolecular potential on these properties is both variable and state point dependent. In the vicinity of the critical density, the rigid and flexible potentials yield very different values for the compressibilities, heat capacities, and thermal expansion coefficient, whereas the self-diffusion coefficient, viscosities, and thermal conductivities are much less potential dependent. Although the introduction of bond flexibility is a computationally expedient way to improve the accuracy of an intermolecular potential, it can be counterproductive in some cases and it is not an adequate replacement for incorporating the effects of polarization.