Thermodynamic perturbation theory for fused hard-sphere and hard-disk chain fluids

International Nuclear Information System (INIS)

Zhou, Y.; Hall, C.K.; Stell, G.

1995-01-01

We find that first-order thermodynamic perturbation theory (TPT1) which incorporates the reference monomer fluid used in the generalized Flory--AB (GF--AB) theory yields an equation of state for fused hard-sphere (FHS) chain fluids that has accuracy comparable to the GF--AB and GF--dimer--AC theories. The new TPT1 equation of state is significantly more accurate than other extensions of the TPT1 theory to FHS chain fluids. The TPT1 is also extended to two-dimensional fused hard-disk chain fluids. For the fused hard-disk dimer fluid, the extended TPT1 equation of state is found to be more accurate than the Boublik hard-disk dimer equation of state. copyright 1995 American Institute of Physics

Supercooled liquid dynamics for the charged hard-sphere model

International Nuclear Information System (INIS)

Lai, S.K.; Chang, S.Y.

1994-08-01

We study the dynamics of supercooled liquid and the liquid-glass transition by applying the mode coupling theory to the charged hard-sphere model. By exploiting the two independent parameters inherent in the charged hard-sphere system we examine structurally the subtle and competitive role played by the short-range hard-core correlation and the long-range Coulomb tail. It is found in this work that the long-range Coulombic charge factor effect is generally a less effective contribution to structure when the plasma parameter is less than 500 and becomes dominant when it is greater thereof. To extend our understanding of the supercooled liquid and the liquid-glass transition, an attempt is made to calculate and to give physical relevance to the mode-coupling parameters which are frequently used as mere fitting parameters in analysis of experiments on supercooled liquid systems. This latter information enables us to discuss the possible application of the model to a realistic system. (author). 22 refs, 4 figs

Simple liquids’ quasiuniversality and the hard-sphere paradigm

DEFF Research Database (Denmark)

Dyre, Jeppe C.

2016-01-01

This topical review discusses the quasiuniversality of simple liquids' structure and dynamics and two possible justifications of it. The traditional one is based on the van der Waals picture of liquids in which the hard-sphere system reflects the basic physics. An alternative explanation argues t...

Three-particle equilibrium correlations in dense hard-sphere fluids

NARCIS (Netherlands)

Haffmans, A.F.E.M.; Schepper, I.M. de; Michels, J.P.J.; Beijeren, H. van

1988-01-01

We performed molecular-dynamics simulation experiments for a hard-sphere fluid at four high densities and determined the spatial Fourier transform of the three-particle equilibrium correlation function with two of the three particles at contact.

Simple liquids' quasiuniversality and the hard-sphere paradigm

DEFF Research Database (Denmark)

Dyre, Jeppe C.

This presentation reflects on the well-known quasiuniversality of simple liquids’ structure and dynamics [1, 2, 3, 4, 5]. We discuss two possible justifications of it [6, 7]. The traditional one is based on the van der Waals picture of liquids in which the hard-sphere system reflects the basic ph...

Molecular-scale hydrophobic interactions between hard-sphere reference solutes are attractive and endothermic.

Science.gov (United States)

Chaudhari, Mangesh I; Holleran, Sinead A; Ashbaugh, Henry S; Pratt, Lawrence R

2013-12-17

The osmotic second virial coefficients, B2, for atomic-sized hard spheres in water are attractive (B2 attractive with increasing temperature (ΔB2/ΔT attractive and endothermic at moderate temperatures. Hydrophobic interactions between atomic-sized hard spheres in water are more attractive than predicted by the available statistical mechanical theory. These results constitute an initial step toward detailed molecular theory of additional intermolecular interaction features, specifically, attractive interactions associated with hydrophobic solutes.

Exact equivalence between one-dimensional Bose gases interacting via hard-sphere and zero-range potentials

DEFF Research Database (Denmark)

Valiente, Manuel

2012-01-01

We prove the equivalence between the hard-sphere Bose gas and a system with momentum-dependent zero-range interactions in one spatial dimension, which we call extended hard-sphere Bose gas. The two-body interaction in the latter model has the advantage of being a regular pseudopotential. The most...

Crystallizing hard-sphere glasses by doping with active particles

NARCIS (Netherlands)

Ni, Ran; Cohen Stuart, Martien A.; Dijkstra, Marjolein; Bolhuis, Peter G.

2014-01-01

Crystallization and vitrification are two different routes to form a solid. Normally these two processes suppress each other, with the glass transition preventing crystallization at high density (or low temperature). This is even true for systems of colloidal hard spheres, which are commonly used as

Force distribution affects vibrational properties in hard-sphere glasses

NARCIS (Netherlands)

DeGiuli, E.; Lerner, E.; Brito, C.; Wyart, M.

2014-01-01

We theoretically and numerically study the elastic properties of hard-sphere glasses and provide a real-space description of their mechanical stability. In contrast to repulsive particles at zero temperature, we argue that the presence of certain pairs of particles interacting with a small force f

Pseudo hard-sphere potential for use in continuous molecular-dynamics simulation of spherical and chain molecules.

Science.gov (United States)

Jover, J; Haslam, A J; Galindo, A; Jackson, G; Müller, E A

2012-10-14

We present a continuous pseudo-hard-sphere potential based on a cut-and-shifted Mie (generalized Lennard-Jones) potential with exponents (50, 49). Using this potential one can mimic the volumetric, structural, and dynamic properties of the discontinuous hard-sphere potential over the whole fluid range. The continuous pseudo potential has the advantage that it may be incorporated directly into off-the-shelf molecular-dynamics code, allowing the user to capitalise on existing hardware and software advances. Simulation results for the compressibility factor of the fluid and solid phases of our pseudo hard spheres are presented and compared both to the Carnahan-Starling equation of state of the fluid and published data, the differences being indistinguishable within simulation uncertainty. The specific form of the potential is employed to simulate flexible chains formed from these pseudo hard spheres at contact (pearl-necklace model) for m(c) = 4, 5, 7, 8, 16, 20, 100, 201, and 500 monomer segments. The compressibility factor of the chains per unit of monomer, m(c), approaches a limiting value at reasonably small values, m(c) theory. Simulation results are also presented for highly asymmetric mixtures of pseudo hard spheres, with diameter ratios of 3:1, 5:1, 20:1 over the whole composition range.

Semiclassical corrections to the interaction energy of a hard-sphere Boltzmann gas

Energy Technology Data Exchange (ETDEWEB)

Bhaduri, R K [Department of Physics and Astronomy, McMaster University, Hamilton, L8S 4M1 (Canada); Dijk, W van [Department of Physics and Astronomy, McMaster University, Hamilton, L8S 4M1 (Canada); Srivastava, M K [Institute Instrumentation Center, IIT, Roorkee 247 667 (India)

2006-11-01

Quantum effects in statistical mechanics are important when the thermal wavelength is of the order of, or greater than, the mean interatomic spacing. This is examined in depth taking the example of a hard-sphere Boltzmann gas. Using the virial expansion for the equation of state, it is shown that the interaction energy of a classical hard-sphere gas is exactly zero. When the (second) virial coefficient of such a gas is obtained quantum mechanically, however, the quantum contribution to the interaction energy is shown to be substantial. The importance of the semiclassical corrections to the interaction energy shows up dramatically in such a system.

Semiclassical corrections to the interaction energy of a hard-sphere Boltzmann gas

International Nuclear Information System (INIS)

Bhaduri, R K; Dijk, W van; Srivastava, M K

2006-01-01

Quantum effects in statistical mechanics are important when the thermal wavelength is of the order of, or greater than, the mean interatomic spacing. This is examined in depth taking the example of a hard-sphere Boltzmann gas. Using the virial expansion for the equation of state, it is shown that the interaction energy of a classical hard-sphere gas is exactly zero. When the (second) virial coefficient of such a gas is obtained quantum mechanically, however, the quantum contribution to the interaction energy is shown to be substantial. The importance of the semiclassical corrections to the interaction energy shows up dramatically in such a system

Microstructure and macroscopic properties of polydisperse systems of hard spheres

NARCIS (Netherlands)

Ogarko, V.

2014-01-01

This dissertation describes an investigation of systems of polydisperse smooth hard spheres. This includes the development of a fast contact detection algorithm for computer modelling, the development of macroscopic constitutive laws that are based on microscopic features such as the moments of the

The correlation functions of hard-sphere chain fluids: Comparison of the Wertheim integral equation theory with the Monte Carlo simulation

International Nuclear Information System (INIS)

Chang, J.; Sandler, S.I.

1995-01-01

The correlation functions of homonuclear hard-sphere chain fluids are studied using the Wertheim integral equation theory for associating fluids and the Monte Carlo simulation method. The molecular model used in the simulations is the freely jointed hard-sphere chain with spheres that are tangentially connected. In the Wertheim theory, such a chain molecule is described by sticky hard spheres with two independent attraction sites on the surface of each sphere. The OZ-like equation for this associating fluid is analytically solved using the polymer-PY closure and by imposing a single bonding condition. By equating the mean chain length of this associating hard sphere fluid to the fixed length of the hard-sphere chains used in simulation, we find that the correlation functions for the chain fluids are accurately predicted. From the Wertheim theory we also obtain predictions for the overall correlation functions that include intramolecular correlations. In addition, the results for the average intermolecular correlation functions from the Wertheim theory and from the Chiew theory are compared with simulation results, and the differences between these theories are discussed

The Enskog Equation for Confined Elastic Hard Spheres

Science.gov (United States)

Maynar, P.; García de Soria, M. I.; Brey, J. Javier

2018-03-01

A kinetic equation for a system of elastic hard spheres or disks confined by a hard wall of arbitrary shape is derived. It is a generalization of the modified Enskog equation in which the effects of the confinement are taken into account and it is supposed to be valid up to moderate densities. From the equation, balance equations for the hydrodynamic fields are derived, identifying the collisional transfer contributions to the pressure tensor and heat flux. A Lyapunov functional, H[f], is identified. For any solution of the kinetic equation, H decays monotonically in time until the system reaches the inhomogeneous equilibrium distribution, that is a Maxwellian distribution with a density field consistent with equilibrium statistical mechanics.

Hard sphere colloidal dispersions: Mechanical relaxation pertaining to thermodynamic forces

NARCIS (Netherlands)

Mellema, J.; de Kruif, C.G.; Blom, C.; Vrij, A.

1987-01-01

The complex viscosity of sterically stabilized (hard) silica spheres in cyclohexane has been measured between 80 Hz and 170 kHz with torsion pendulums and a nickel tube resonator. The observed relaxation behaviour can be attributed to the interplay of hydrodynamic and thermodynamic forces. The

Parallelized event chain algorithm for dense hard sphere and polymer systems

International Nuclear Information System (INIS)

Kampmann, Tobias A.; Boltz, Horst-Holger; Kierfeld, Jan

2015-01-01

We combine parallelization and cluster Monte Carlo for hard sphere systems and present a parallelized event chain algorithm for the hard disk system in two dimensions. For parallelization we use a spatial partitioning approach into simulation cells. We find that it is crucial for correctness to ensure detailed balance on the level of Monte Carlo sweeps by drawing the starting sphere of event chains within each simulation cell with replacement. We analyze the performance gains for the parallelized event chain and find a criterion for an optimal degree of parallelization. Because of the cluster nature of event chain moves massive parallelization will not be optimal. Finally, we discuss first applications of the event chain algorithm to dense polymer systems, i.e., bundle-forming solutions of attractive semiflexible polymers

A linear programming algorithm to test for jamming in hard-sphere packings

International Nuclear Information System (INIS)

Donev, Aleksandar; Torquato, Salvatore.; Stillinger, Frank H.; Connelly, Robert

2004-01-01

Jamming in hard-particle packings has been the subject of considerable interest in recent years. In a paper by Torquato and Stillinger [J. Phys. Chem. B 105 (2001)], a classification scheme of jammed packings into hierarchical categories of locally, collectively and strictly jammed configurations has been proposed. They suggest that these jamming categories can be tested using numerical algorithms that analyze an equivalent contact network of the packing under applied displacements, but leave the design of such algorithms as a future task. In this work, we present a rigorous and practical algorithm to assess whether an ideal hard-sphere packing in two or three dimensions is jammed according to the aforementioned categories. The algorithm is based on linear programming and is applicable to regular as well as random packings of finite size with hard-wall and periodic boundary conditions. If the packing is not jammed, the algorithm yields representative multi-particle unjamming motions. Furthermore, we extend the jamming categories and the testing algorithm to packings with significant interparticle gaps. We describe in detail two variants of the proposed randomized linear programming approach to test for jamming in hard-sphere packings. The first algorithm treats ideal packings in which particles form perfect contacts. Another algorithm treats the case of jamming in packings with significant interparticle gaps. This extended algorithm allows one to explore more fully the nature of the feasible particle displacements. We have implemented the algorithms and applied them to ordered as well as random packings of circular disks and spheres with periodic boundary conditions. Some representative results for large disordered disk and sphere packings are given, but more robust and efficient implementations as well as further applications (e.g., non-spherical particles) are anticipated for the future

Random close packing of hard spheres and disks

International Nuclear Information System (INIS)

Berryman, J.G.

1983-01-01

A simple definition of random close packing of hard spheres is presented, and the consequences of this definition are explored. According to this definition, random close packing occurs at the minimum packing fraction eta for which the median nearest-neighbor radius equals the diameter of the spheres. Using the radial distribution function at more dilute concentrations to estimate median nearest-neighbor radii, lower bounds on the critical packing fraction eta/sub RCP/ are obtained and the value of eta/sub RCP/ is estimated by extrapolation. Random close packing is predicted to occur for eta/sub RCP/ = 0.64 +- 0.02 in three dimensions and eta/sub RCP/ = 0.82 +- 0.02 in two dimensions. Both of these predictions are shown to be consistent with the available experimental data

Wave packet autocorrelation functions for quantum hard-disk and hard-sphere billiards in the high-energy, diffraction regime.

Science.gov (United States)

Goussev, Arseni; Dorfman, J R

2006-07-01

We consider the time evolution of a wave packet representing a quantum particle moving in a geometrically open billiard that consists of a number of fixed hard-disk or hard-sphere scatterers. Using the technique of multiple collision expansions we provide a first-principle analytical calculation of the time-dependent autocorrelation function for the wave packet in the high-energy diffraction regime, in which the particle's de Broglie wavelength, while being small compared to the size of the scatterers, is large enough to prevent the formation of geometric shadow over distances of the order of the particle's free flight path. The hard-disk or hard-sphere scattering system must be sufficiently dilute in order for this high-energy diffraction regime to be achievable. Apart from the overall exponential decay, the autocorrelation function exhibits a generally complicated sequence of relatively strong peaks corresponding to partial revivals of the wave packet. Both the exponential decay (or escape) rate and the revival peak structure are predominantly determined by the underlying classical dynamics. A relation between the escape rate, and the Lyapunov exponents and Kolmogorov-Sinai entropy of the counterpart classical system, previously known for hard-disk billiards, is strengthened by generalization to three spatial dimensions. The results of the quantum mechanical calculation of the time-dependent autocorrelation function agree with predictions of the semiclassical periodic orbit theory.

The structural origin of the hard-sphere glass transition in granular packing.

Science.gov (United States)

Xia, Chengjie; Li, Jindong; Cao, Yixin; Kou, Binquan; Xiao, Xianghui; Fezzaa, Kamel; Xiao, Tiqiao; Wang, Yujie

2015-09-28

Glass transition is accompanied by a rapid growth of the structural relaxation time and a concomitant decrease of configurational entropy. It remains unclear whether the transition has a thermodynamic origin, and whether the dynamic arrest is associated with the growth of a certain static order. Using granular packing as a model hard-sphere glass, we show the glass transition as a thermodynamic phase transition with a 'hidden' polytetrahedral order. This polytetrahedral order is spatially correlated with the slow dynamics. It is geometrically frustrated and has a peculiar fractal dimension. Additionally, as the packing fraction increases, its growth follows an entropy-driven nucleation process, similar to that of the random first-order transition theory. Our study essentially identifies a long-sought-after structural glass order in hard-sphere glasses.

Orientational Ordering and Phase Behaviour of Binary Mixtures of Hard Spheres and Hard Spherocylinders.

Czech Academy of Sciences Publication Activity Database

Wu, L.; Malijevský, Alexandr; Jackson, G.; Muller, E.A.; Avendano, C.

2015-01-01

Roč. 143, č. 4 (2015), s. 044906 ISSN 0021-9606 R&D Projects: GA ČR(CZ) GA13-02938S Grant - others:EPSRC(GB) GR/T17595; EPSRC(GB) GR/N35991; EPSRC(GB) EP/E016340; EPSRC(GB) EP/J014958; JREI(GB) GR/M94426 Institutional support: RVO:67985858 Keywords : phase behaviour * liquid crystals * hard spheres Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.894, year: 2015

Aging of a hard-sphere glass: effect of the microscopic dynamics

International Nuclear Information System (INIS)

Puertas, Antonio M

2010-01-01

We present simulations of the aging of a quasi-hard-sphere glass, with Newtonian and Brownian microscopic dynamics. The system is equilibrated at the desired density (above the glass transition in hard spheres) with short-range attractions, which are removed at t = 0. The structural part of the decay of the density correlation function can be time rescaled to collapse onto a master function independent of the waiting time, t w , and the timescale follows a power law with t w , with exponent z ∼ 0.89; the non-ergodicity parameter is larger than that of the glass transition point (the localization length is smaller) and oscillates in harmony with S q . The aging with both microscopic dynamics is identical, except for a scale factor from the age in Newtonian to the age in Brownian dynamics. This factor is approximately the same as that which scales the α-decay of the correlation function in fluids close to the glass transition.

Brownian dynamics of aggregation kinetics of hard spheres with flexibele bounds

NARCIS (Netherlands)

Rzepiela, A.A.; Opheusden, van J.; Vliet, van T.

2001-01-01

Brownian dynamics (BD) simulations have been performed on the aggregation dynamics of colloidal particles within the context of a ball-and-string model. Particles are treated as hard spheres that can bind irreversibly through a string attached to their surface. The model is set up to mimic some

High-density fluid-perturbation theory based on an inverse 12th-power hard-sphere reference system

International Nuclear Information System (INIS)

Ross, M.

1979-01-01

A variational theory is developed that is accurate at normal liquid densities and densities up to 4 times that of the argon triple point. This theory uses the inverse 12th-power potential as a reference system. The properties of this reference system are expressed in terms of hard-sphere packing fractions by using a modified form of hard-space variational theory. As a result of this ''bootstrapping,'' a variational procedure may be followed that employs the inverse 12th-power system as a reference but uses the hard-sphere packing fraction as the scaling parameter with which to minimize the Helmholtz free energy

Analytic methods for the Percus-Yevick hard sphere correlation functions

Directory of Open Access Journals (Sweden)

D. Henderson

2009-01-01

Full Text Available The Percus-Yevick theory for hard spheres provides simple accurate expressions for the correlation functions that have proven exceptionally useful. A summary of the author's lecture notes concerning three methods of obtaining these functions are presented. These notes are original only in part. However, they contain some helpful steps and simplifications. The purpose of this paper is to make these notes more widely available.

Fused hard-sphere chain molecules: Comparison between Monte Carlo simulation for the bulk pressure and generalized Flory theories

International Nuclear Information System (INIS)

Costa, L.A.; Zhou, Y.; Hall, C.K.; Carra, S.

1995-01-01

We report Monte Carlo simulation results for the bulk pressure of fused-hard-sphere (FHS) chain fluids with bond-length-to-bead-diameter ratios ∼ 0.4 at chain lengths n=4, 8 and 16. We also report density profiles for FHS chain fluids at a hard wall. The results for the compressibility factor are compared to results from extensions of the Generalized Flory (GF) and Generalized Flory Dimer (GFD) theories proposed by Yethiraj et al. and by us. Our new GF theory, GF-AB, significantly improves the prediction of the bulk pressure of fused-hard-sphere chains over the GFD theories proposed by Yethiraj et al. and by us although the GFD theories give slightly better low-density results. The GFD-A theory, the GFD-B theory and the new theories (GF-AB, GFD-AB, and GFD-AC) satisfy the exact zero-bonding-length limit. All theories considered recover the GF or GFD theories at the tangent hard-sphere chain limit

Crystalline and amorphous solid phases in the classical hard sphere system

International Nuclear Information System (INIS)

Aguilera-Navarro, V.C.; Souza, R.F.T.; Llano, M. de; Mini, S.

1984-01-01

A qualitative crystalline, as well as amorphous, solid behavior is simultaneously extracted for a classical hard sphere system from its known virial power series expansion in the density augmented by only one further virial coefficient, taken from an extrapolated estimate of the Cauchy-Hadamard radius of convergence criterion. Results are compared with computer simulation data. (Author) [pt

Macromolecular diffusion in crowded media beyond the hard-sphere model.

Science.gov (United States)

Blanco, Pablo M; Garcés, Josep Lluís; Madurga, Sergio; Mas, Francesc

2018-04-25

The effect of macromolecular crowding on diffusion beyond the hard-core sphere model is studied. A new coarse-grained model is presented, the Chain Entanglement Softened Potential (CESP) model, which takes into account the macromolecular flexibility and chain entanglement. The CESP model uses a shoulder-shaped interaction potential that is implemented in the Brownian Dynamics (BD) computations. The interaction potential contains only one parameter associated with the chain entanglement energetic cost (Ur). The hydrodynamic interactions are included in the BD computations via Tokuyama mean-field equations. The model is used to analyze the diffusion of a streptavidin protein among different sized dextran obstacles. For this system, Ur is obtained by fitting the streptavidin experimental long-time diffusion coefficient Dlongversus the macromolecular concentration for D50 (indicating their molecular weight in kg mol-1) dextran obstacles. The obtained Dlong values show better quantitative agreement with experiments than those obtained with hard-core spheres. Moreover, once parametrized, the CESP model is also able to quantitatively predict Dlong and the anomalous exponent (α) for streptavidin diffusion among D10, D400 and D700 dextran obstacles. Dlong, the short-time diffusion coefficient (Dshort) and α are obtained from the BD simulations by using a new empirical expression, able to describe the full temporal evolution of the diffusion coefficient.

Flexible equation of state for a hard sphere and Lennard–Jones fluid ...

Indian Academy of Sciences (India)

Equation of state; Lennard–Jones potential; hard-sphere potential; liquid mixture; computer simulation. ... deviation than Barker–Henderson BH2 for LJ fluids, and results are much closer to molecular dynamics (MD) simulations than expectations and reproduce the existing simulation data and present EoS for LJ potential, ...

Computer simulation of solid-liquid coexistence in binary hard sphere mixtures

NARCIS (Netherlands)

Kranendonk, W.G.T.; Frenkel, D.

1991-01-01

We present the results of a computer simulation study of the solid-liquid coexistence of a binary hard sphere mixture for diameter ratios in the range 0·85 ⩽ ğa ⩽ 1>·00. For the solid phase we only consider substitutionally disordered FCC and HCP crystals. For 0·9425 < α < 1·00 we find a

Structure of highly asymmetric hard-sphere mixtures: an efficient closure of the Ornstein-Zernike equations.

Science.gov (United States)

Amokrane, S; Ayadim, A; Malherbe, J G

2005-11-01

A simple modification of the reference hypernetted chain (RHNC) closure of the multicomponent Ornstein-Zernike equations with bridge functions taken from Rosenfeld's hard-sphere bridge functional is proposed. Its main effect is to remedy the major limitation of the RHNC closure in the case of highly asymmetric mixtures--the wide domain of packing fractions in which it has no solution. The modified closure is also much faster, while being of similar complexity. This is achieved with a limited loss of accuracy, mainly for the contact value of the big sphere correlation functions. Comparison with simulation shows that inside the RHNC no-solution domain, it provides a good description of the structure, while being clearly superior to all the other closures used so far to study highly asymmetric mixtures. The generic nature of this closure and its good accuracy combined with a reduced no-solution domain open up the possibility to study the phase diagram of complex fluids beyond the hard-sphere model.

Thermodynamics and dynamics of the hard-sphere system: From stable to metastable states

Energy Technology Data Exchange (ETDEWEB)

Bomont, Jean-Marc, E-mail: jean-marc.bomont@univ-lorraine.fr; Bretonnet, Jean-Louis

2014-08-17

Highlights: • Three different scaling laws, devoted to transport properties of hard-sphere system, are investigated over a wide range of packing fractions. • A new semiempirical relation linking the transport properties to the excess pressure is derived. • The present relation allows to better understand the link between the thermodynamic and the dynamic properties of the hard-sphere system. - Abstract: A set of three different scaling laws is investigated, which are devoted to link the transport properties, i.e. diffusion coefficient, shear viscosity, bulk viscosity and thermal conductivity, to the thermodynamic properties for the athermal hard-sphere system, over the wider range of packing fraction covering the stable and metastable regimes. Except for the thermal conductivity, the Rosenfeld (1999) [15] relation is found to be applicable to the stable states while the Adam and Gibbs (1965) [24] relation holds well for the metastable states. In contrast, the modified Cohen and Turnbull (1959) [25] relation proposed here gives sound support for a universal scaling law connecting the dynamic and thermodynamic properties, over the domain of packing fraction including the stable and metastable states. In particular, it is found that the most relevant control parameter is not the excess entropy, but the logarithm derivative of the excess entropy with respect to the packing fraction. In the same context, the Stokes–Einstein relation between the diffusion coefficient and the shear viscosity is also examined. The possible violation of the Stokes–Einstein relation is investigated over a large domain of packing fractions.

Thermodynamics and dynamics of the hard-sphere system: From stable to metastable states

International Nuclear Information System (INIS)

Bomont, Jean-Marc; Bretonnet, Jean-Louis

2014-01-01

Highlights: • Three different scaling laws, devoted to transport properties of hard-sphere system, are investigated over a wide range of packing fractions. • A new semiempirical relation linking the transport properties to the excess pressure is derived. • The present relation allows to better understand the link between the thermodynamic and the dynamic properties of the hard-sphere system. - Abstract: A set of three different scaling laws is investigated, which are devoted to link the transport properties, i.e. diffusion coefficient, shear viscosity, bulk viscosity and thermal conductivity, to the thermodynamic properties for the athermal hard-sphere system, over the wider range of packing fraction covering the stable and metastable regimes. Except for the thermal conductivity, the Rosenfeld (1999) [15] relation is found to be applicable to the stable states while the Adam and Gibbs (1965) [24] relation holds well for the metastable states. In contrast, the modified Cohen and Turnbull (1959) [25] relation proposed here gives sound support for a universal scaling law connecting the dynamic and thermodynamic properties, over the domain of packing fraction including the stable and metastable states. In particular, it is found that the most relevant control parameter is not the excess entropy, but the logarithm derivative of the excess entropy with respect to the packing fraction. In the same context, the Stokes–Einstein relation between the diffusion coefficient and the shear viscosity is also examined. The possible violation of the Stokes–Einstein relation is investigated over a large domain of packing fractions

Electrostatic solvation free energies of charged hard spheres using molecular dynamics with density functional theory interactions

Science.gov (United States)

Duignan, Timothy T.; Baer, Marcel D.; Schenter, Gregory K.; Mundy, Chistopher J.

2017-10-01

Determining the solvation free energies of single ions in water is one of the most fundamental problems in physical chemistry and yet many unresolved questions remain. In particular, the ability to decompose the solvation free energy into simple and intuitive contributions will have important implications for models of electrolyte solution. Here, we provide definitions of the various types of single ion solvation free energies based on different simulation protocols. We calculate solvation free energies of charged hard spheres using density functional theory interaction potentials with molecular dynamics simulation and isolate the effects of charge and cavitation, comparing to the Born (linear response) model. We show that using uncorrected Ewald summation leads to unphysical values for the single ion solvation free energy and that charging free energies for cations are approximately linear as a function of charge but that there is a small non-linearity for small anions. The charge hydration asymmetry for hard spheres, determined with quantum mechanics, is much larger than for the analogous real ions. This suggests that real ions, particularly anions, are significantly more complex than simple charged hard spheres, a commonly employed representation.

Probing the equilibrium dynamics of colloidal hard spheres above the mode-coupling glass transition

NARCIS (Netherlands)

Brambilla, G.; al Masri, J.H.M.; Pierno, M.; Berthier, L.; Cipelletti, L.

2010-01-01

We use dynamic light scattering and computer simulations to study equilibrium dynamics and dynamic heterogeneity in concentrated suspensions of colloidal hard spheres. Our study covers an unprecedented density range and spans seven decades in structural relaxation time, , including equilibrium

Analytical expressions for the correlation function of a hard sphere dimer fluid

Science.gov (United States)

Kim, Soonho; Chang, Jaeeon; Kim, Hwayong

A closed form expression is given for the correlation function of a hard sphere dimer fluid. A set of integral equations is obtained from Wertheim's multidensity Ornstein-Zernike integral equation theory with Percus-Yevick approximation. Applying the Laplace transformation method to the integral equations and then solving the resulting equations algebraically, the Laplace transforms of the individual correlation functions are obtained. By the inverse Laplace transformation, the radial distribution function (RDF) is obtained in closed form out to 3D (D is the segment diameter). The analytical expression for the RDF of the hard dimer should be useful in developing the perturbation theory of dimer fluids.

Connecting structural relaxation with the low frequency modes in a hard-sphere colloidal glass

NARCIS (Netherlands)

Ghosh, A.; Chikkadi, V.; Schall, P.; Bonn, D.

2011-01-01

Structural relaxation in hard-sphere colloidal glasses has been studied using confocal microscopy. The motion of individual particles is followed over long time scales to detect the rearranging regions in the system. We have used normal mode analysis to understand the origin of the rearranging

Density fluctuations and the structure of a nonuniform hard sphere fluid

OpenAIRE

Katsov, Kirill; Weeks, John D.

2000-01-01

We derive an exact equation for density changes induced by a general external field that corrects the hydrostatic approximation where the local value of the field is adsorbed into a modified chemical potential. Using linear response theory to relate density changes self-consistently in different regions of space, we arrive at an integral equation for a hard sphere fluid that is exact in the limit of a slowly varying field or at low density and reduces to the accurate Percus-Yevick equation fo...

A Thermodynamically-Consistent Non-Ideal Stochastic Hard-Sphere Fluid

Energy Technology Data Exchange (ETDEWEB)

Donev, A; Alder, B J; Garcia, A L

2009-08-03

A grid-free variant of the Direct Simulation Monte Carlo (DSMC) method is proposed, named the Isotropic DSMC (I-DSMC) method, that is suitable for simulating collision-dominated dense fluid flows. The I-DSMC algorithm eliminates all grid artifacts from the traditional DSMC algorithm and is Galilean invariant and microscopically isotropic. The stochastic collision rules in I-DSMC are modified to introduce a non-ideal structure factor that gives consistent compressibility, as first proposed in [Phys. Rev. Lett. 101:075902 (2008)]. The resulting Stochastic Hard Sphere Dynamics (SHSD) fluid is empirically shown to be thermodynamically identical to a deterministic Hamiltonian system of penetrable spheres interacting with a linear core pair potential, well-described by the hypernetted chain (HNC) approximation. We develop a kinetic theory for the SHSD fluid to obtain estimates for the transport coefficients that are in excellent agreement with particle simulations over a wide range of densities and collision rates. The fluctuating hydrodynamic behavior of the SHSD fluid is verified by comparing its dynamic structure factor against theory based on the Landau-Lifshitz Navier-Stokes equations. We also study the Brownian motion of a nano-particle suspended in an SHSD fluid and find a long-time power-law tail in its velocity autocorrelation function consistent with hydrodynamic theory and molecular dynamics calculations.

Packing simulation code to calculate distribution function of hard spheres by Monte Carlo method : MCRDF

International Nuclear Information System (INIS)

Murata, Isao; Mori, Takamasa; Nakagawa, Masayuki; Shirai, Hiroshi.

1996-03-01

High Temperature Gas-cooled Reactors (HTGRs) employ spherical fuels named coated fuel particles (CFPs) consisting of a microsphere of low enriched UO 2 with coating layers in order to prevent FP release. There exist many spherical fuels distributed randomly in the cores. Therefore, the nuclear design of HTGRs is generally performed on the basis of the multigroup approximation using a diffusion code, S N transport code or group-wise Monte Carlo code. This report summarizes a Monte Carlo hard sphere packing simulation code to simulate the packing of equal hard spheres and evaluate the necessary probability distribution of them, which is used for the application of the new Monte Carlo calculation method developed to treat randomly distributed spherical fuels with the continuous energy Monte Carlo method. By using this code, obtained are the various statistical values, namely Radial Distribution Function (RDF), Nearest Neighbor Distribution (NND), 2-dimensional RDF and so on, for random packing as well as ordered close packing of FCC and BCC. (author)

Preparation of micro/nanostructure TiO2 spheres by controlling pollen as hard template and soft template.

Science.gov (United States)

Yang, Xiaohui; Xu, Bin; Zhang, Xuehong; Song, Xiuqin; Chen, Rufen

2014-09-01

In this paper, micro/nanostructure TiO2 spheres were synthesized by a sunflower pollen induced and self-assembly mineralization process, in which a titania precursor and pollen reacted in one-pot at normal pressure. In this paper, the bio-template advantage, as hard and soft template is fully demonstrated. The superiority of our synthesis is that we not only can control pollen as hard template, but also can control it as soft template only by changing reactions temperature. Under 80 degrees C of water bath, TiO2 microspheres which replicated the morphology of pollen were prepared by controlling pollen as hard template. Under 100 degrees C, hierarchical TiO2 spheres with complicated morphology, different from pollen template, were synthesized by using pollen as soft template. At the same time, judicious choice of the amount of pollen affords the synthesis of hierarchical structures spheres with adjustable morphology and crystal structure. The morphology can be tuned from microspheres constructed from TiO2 nanorods to nanospheres constructed from TiO2 nanoparticles, and the crystal structure can be tuned from rutile to anatase. More over this anatase phase can be keep better even at high temperature of 1000 degrees C. The as-prepared micro/nano structure photocatalysts not only have high photocatalytic activities, but also have good separability and reuse performance.

Equation of state and jamming density for equivalent bi- and polydisperse, smooth, hard sphere systems.

NARCIS (Netherlands)

Ogarko, V.; Luding, Stefan

2012-01-01

We study bi- and polydisperse mixtures of hard sphere fluids with extreme size ratios up to 100. Simulation results are compared with previously found analytical equations of state by looking at the compressibility factor, Z, and agreement is found with much better than 1% deviation in the fluid

Statistical mechanics of molecular fluids. The RHNC theory applied to hard dipolar spheres

International Nuclear Information System (INIS)

Lombardero, M.; Lado, F.; Abascal, J.L.F.; Lago, S.; Enciso, E.

1988-01-01

The RHNC (reference hipernetted chain) equation, together with an optimization criterion which extremalizes the Helmholtz free energy, is used to obtain structural, thermodynamic, and dielectric properties of a system made up of hard dipolar spheres. The comparison with simulation results is made in the same boundary conditions and then the properties of an infinite system are evaluated for a variaty of states at different densities and dipolar moments. (Author)

Fluctuating Navier-Stokes equations for inelastic hard spheres or disks.

Science.gov (United States)

Brey, J Javier; Maynar, P; de Soria, M I García

2011-04-01

Starting from the fluctuating Boltzmann equation for smooth inelastic hard spheres or disks, closed equations for the fluctuating hydrodynamic fields to Navier-Stokes order are derived. This requires deriving constitutive relations for both the fluctuating fluxes and the correlations of the random forces. The former are identified as having the same form as the macroscopic average fluxes and involving the same transport coefficients. On the other hand, the random force terms exhibit two peculiarities as compared with their elastic limit for molecular systems. First, they are not white but have some finite relaxation time. Second, their amplitude is not determined by the macroscopic transport coefficients but involves new coefficients. ©2011 American Physical Society

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.

Collective modes in simple melts: Transition from soft spheres to the hard sphere limit.

Science.gov (United States)

Khrapak, Sergey; Klumov, Boris; Couëdel, Lénaïc

2017-08-11

We study collective modes in a classical system of particles with repulsive inverse-power-law (IPL) interactions in the fluid phase, near the fluid-solid coexistence (IPL melts). The IPL exponent is varied from n = 10 to n = 100 to mimic the transition from moderately soft to hard-sphere-like interactions. We compare the longitudinal dispersion relations obtained using molecular dynamic (MD) simulations with those calculated using the quasi-crystalline approximation (QCA) and find that this simple theoretical approach becomes grossly inaccurate for [Formula: see text]. Similarly, conventional expressions for high-frequency (instantaneous) elastic moduli, predicting their divergence as n increases, are meaningless in this regime. Relations of the longitudinal and transverse elastic velocities of the QCA model to the adiabatic sound velocity, measured in MD simulations, are discussed for the regime where QCA is applicable. Two potentially useful freezing indicators for classical particle systems with steep repulsive interactions are discussed.

Crystal nucleation in binary hard-sphere mixtures: the effect of order parameter on the cluster composition

NARCIS (Netherlands)

Ni, R.; Smallenburg, F.; Filion, L.C.; Dijkstra, M.

2011-01-01

We study crystal nucleation in a binary mixture of hard spheres and investigate the composition and size of the (non)critical clusters using Monte Carlo simulations. In order to study nucleation of a crystal phase in computer simulations, a one-dimensional order parameter is usually defined to

Non-hard sphere thermodynamic perturbation theory.

Science.gov (United States)

Zhou, Shiqi

2011-08-21

A non-hard sphere (HS) perturbation scheme, recently advanced by the present author, is elaborated for several technical matters, which are key mathematical details for implementation of the non-HS perturbation scheme in a coupling parameter expansion (CPE) thermodynamic perturbation framework. NVT-Monte Carlo simulation is carried out for a generalized Lennard-Jones (LJ) 2n-n potential to obtain routine thermodynamic quantities such as excess internal energy, pressure, excess chemical potential, excess Helmholtz free energy, and excess constant volume heat capacity. Then, these new simulation data, and available simulation data in literatures about a hard core attractive Yukawa fluid and a Sutherland fluid, are used to test the non-HS CPE 3rd-order thermodynamic perturbation theory (TPT) and give a comparison between the non-HS CPE 3rd-order TPT and other theoretical approaches. It is indicated that the non-HS CPE 3rd-order TPT is superior to other traditional TPT such as van der Waals/HS (vdW/HS), perturbation theory 2 (PT2)/HS, and vdW/Yukawa (vdW/Y) theory or analytical equation of state such as mean spherical approximation (MSA)-equation of state and is at least comparable to several currently the most accurate Ornstein-Zernike integral equation theories. It is discovered that three technical issues, i.e., opening up new bridge function approximation for the reference potential, choosing proper reference potential, and/or using proper thermodynamic route for calculation of f(ex-ref), chiefly decide the quality of the non-HS CPE TPT. Considering that the non-HS perturbation scheme applies for a wide variety of model fluids, and its implementation in the CPE thermodynamic perturbation framework is amenable to high-order truncation, the non-HS CPE 3rd-order or higher order TPT will be more promising once the above-mentioned three technological advances are established. © 2011 American Institute of Physics

On the Brownian motion of a massive sphere suspended in a hard-sphere fluid. II. Molecular dynamics estimates of the friction coefficient

International Nuclear Information System (INIS)

Bocquet, L.; Hansen, J.P.; Piasecki, J.

1994-01-01

The friction coefficient γ exerted by a hard-sphere fluid on an infinitely massive Brownian sphere is calculated for several size ratios Σ/σ where Σ and σ are the diameters of the Brownian and fluid spheres, respectively. The exact microscopic expression derived in part I of this work from kinetic theory is transformed and shown to be proportional to the time integral of the autocorrelation function of the momentum transferred from the fluid to the Brownian sphere during instantaneous collisions. Three different methods are described to extract the friction coefficient from molecular dynamics simulations carried out on finite systems. The three independent methods lead to estimates of γ which agree within statistical errors (typically 5%). The results are compared to the predictions of Enskog theory and of the hydrodynamic Stokes law. The former breaks down as the size ratio and/or the packing fraction of the fluid increase. Somewhat surprisingly, Stokes' law is found to hold with stick boundary conditions, in the range 1 ≤ Σ/σ ≤ 4.5 explored in the present simulations, with a hydrodynamic diameter d=Σ. The analysis of the molecular dynamics data on the basis of Stokes' law with slip boundary conditions is less conclusive, although the right trend is found as Σ/σ increases

Self-diffusion coefficients and shear viscosity of inverse power fluids: from hard- to soft-spheres.

Science.gov (United States)

Heyes, D M; Brańka, A C

2008-07-21

Molecular dynamics computer simulation has been used to compute the self-diffusion coefficient, D, and shear viscosity, eta(s), of soft-sphere fluids, in which the particles interact through the soft-sphere or inverse power pair potential, phi(r) = epsilon(sigma/r)(n), where n measures the steepness or stiffness of the potential, and epsilon and sigma are a characteristic energy and distance, respectively. The simulations were carried out on monodisperse systems for a range of n values from the hard-sphere (n --> infinity) limit down to n = 4, and up to densities in excess of the fluid-solid co-existence value. A new analytical procedure is proposed which reproduces the transport coefficients at high densities, and can be used to extrapolate the data to densities higher than accurately accessible by simulation or experiment, and tending to the glass transition. This formula, DX(c-1) proportional, variant A/X + B, where c is an adjustable parameter, and X is either the packing fraction or the pressure, is a development of one proposed by Dymond. In the expression, -A/B is the value of X at the ideal glass transition (i.e., where D and eta(s)(-1) --> 0). Estimated values are presented for the packing fraction and the pressure at the glass transition for n values between the hard and soft particle limits. The above expression is also shown to reproduce the high density viscosity data of supercritical argon, krypton and nitrogen. Fits to the soft-sphere simulation transport coefficients close to solid-fluid co-existence are also made using the analytic form, ln(D) = alpha(X)X, and n-dependence of the alpha(X) is presented (X is either the packing fraction or the pressure).

Connecting structural relaxation with the low frequency modes in a hard-sphere colloidal glass.

Science.gov (United States)

Ghosh, Antina; Chikkadi, Vijayakumar; Schall, Peter; Bonn, Daniel

2011-10-28

Structural relaxation in hard-sphere colloidal glasses has been studied using confocal microscopy. The motion of individual particles is followed over long time scales to detect the rearranging regions in the system. We have used normal mode analysis to understand the origin of the rearranging regions. The low-frequency modes, obtained over short time scales, show strong spatial correlation with the rearrangements that happen on long time scales.

Hard-sphere fluid adsorbed in an annular wedge: The depletion force of hard-body colloidal physics

Science.gov (United States)

Herring, A. R.; Henderson, J. R.

2007-01-01

Many important issues of colloidal physics can be expressed in the context of inhomogeneous fluid phenomena. When two large colloids approach one another in solvent, they interact at least partly by the response of the solvent to finding itself adsorbed in the annular wedge formed between the two colloids. At shortest range, this fluid mediated interaction is known as the depletion force/interaction because solvent is squeezed out of the wedge when the colloids approach closer than the diameter of a solvent molecule. An equivalent situation arises when a single colloid approaches a substrate/wall. Accurate treatment of this interaction is essential for any theory developed to model the phase diagrams of homogeneous and inhomogeneous colloidal systems. The aim of our paper is a test of whether or not we possess sufficient knowledge of statistical mechanics that can be trusted when applied to systems of large size asymmetry and the depletion force in particular. When the colloid particles are much larger than a solvent diameter, the depletion force is dominated by the effective two-body interaction experienced by a pair of solvated colloids. This low concentration limit of the depletion force has therefore received considerable attention. One route, which can be rigorously based on statistical mechanical sum rules, leads to an analytic result for the depletion force when evaluated by a key theoretical tool of colloidal science known as the Derjaguin approximation. A rival approach has been based on the assumption that modern density functional theories (DFT) can be trusted for systems of large size asymmetry. Unfortunately, these two theoretical predictions differ qualitatively for hard sphere models, as soon as the solvent density is higher than about 2/3 that at freezing. Recent theoretical attempts to understand this dramatic disagreement have led to the proposal that the Derjaguin and DFT routes represent opposite limiting behavior, for very large size asymmetry

Thermodynamics and structure of liquid alkali metals from the charged-hard-sphere reference fluid

International Nuclear Information System (INIS)

Lai, S.K.; Akinlade, O.; Tosi, M.P.

1989-12-01

The evaluation of thermodynamic properties of liquid alkali metals is re-examined in the approach based on the Gibbs-Bogoliubov inequality and using the fluid of charged hard spheres in the mean spherical approximation as reference system, with a view to achieving consistency with the liquid structure factor. The perturbative variational calculation of the Helmholtz free energy is based on an ab initio and highly reliable nonlocal pseudopotential. Only limited improvement is found in the calculated thermodynamic functions, even when full advantage is taken of the two variational parameters inherent in this approach. The role of thermodynamic self-consistency between the equations of state of the reference fluid derived from the routes of the internal energy and of the virial theorem is then discussed, using previous results by Hoye and Stell. An approximate evaluation of the corresponding contribution to the free energy of liquid alkali metals yields appreciable improvements in both the thermodynamic functions and the liquid structure factor. It thus appears that an accurate treatment of thermodynamic self-consistency in the charged-hard-sphere system may help to resolve some of the difficulties that are commonly met in the evaluation of thermodynamic and structural properties of liquid metals. (author). 55 refs, 4 figs, 4 tabs

Free energy landscape and cooperatively rearranging region in a hard sphere glass

Science.gov (United States)

Yoshidome, Takashi; Yoshimori, Akira; Odagaki, Takashi

2007-08-01

Exploiting the density functional theory, we calculate the free energy landscape (FEL) of the hard sphere glass in three dimensions. From the FEL, we estimate the number of the particles in the cooperatively rearranging region (CRR). We find that the density dependence of the number of the particles in the CRR is expressed as a power law function of the density. Analyzing the relaxation process in the CRR, we also find that the string motion is the elementary process for the structural relaxation, which leads to the natural definition of the simultaneously rearranging region as the particles displaced in the string motion.

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.

Density Fluctuations of Hard-Sphere Fluids in Narrow Confinement

Directory of Open Access Journals (Sweden)

Kim Nygård

2016-02-01

Full Text Available Spatial confinement induces microscopic ordering of fluids, which in turn alters many of their dynamic and thermodynamic properties. However, the isothermal compressibility has hitherto been largely overlooked in the literature, despite its obvious connection to the underlying microscopic structure and density fluctuations in confined geometries. Here, we address this issue by probing density profiles and structure factors of hard-sphere fluids in various narrow slits, using x-ray scattering from colloid-filled nanofluidic containers and integral-equation-based statistical mechanics at the level of pair distributions for inhomogeneous fluids. Most importantly, we demonstrate that density fluctuations and isothermal compressibilities in confined fluids can be obtained experimentally from the long-wavelength limit of the structure factor, providing a formally exact and experimentally accessible connection between microscopic structure and macroscopic, thermodynamic properties. Our approach will thus, for example, allow direct experimental verification of theoretically predicted enhanced density fluctuations in liquids near solvophobic interfaces.

Demixing and nematic behaviour of oblate hard spherocylinders and hard spheres mixtures: Monte Carlo simulation and Parsons-Lee theory

Science.gov (United States)

Gámez, Francisco; Acemel, Rafael D.; Cuetos, Alejandro

2013-10-01

Parsons-Lee approach is formulated for the isotropic-nematic transition in a binary mixture of oblate hard spherocylinders and hard spheres. Results for the phase coexistence and for the equation of state in both phases for fluids with different relative size and composition ranges are presented. The predicted behaviour is in agreement with Monte Carlo simulations in a qualitative fashion. The study serves to provide a rational view of how to control key aspects of the behaviour of these binary nematogenic colloidal systems. This behaviour can be tuned with an appropriate choice of the relative size and molar fractions of the depleting particles. In general, the mixture of discotic and spherical particles is stable against demixing up to very high packing fractions. We explore in detail the narrow geometrical range where demixing is predicted to be possible in the isotropic phase. The influence of molecular crowding effects on the stability of the mixture when spherical molecules are added to a system of discotic colloids is also studied.

Analytical expression for the correlation function of a hard sphere chain fluid

Science.gov (United States)

Chang, Jaeeon; Kim, Hwayong

A closed form expression is given for the correlation function of flexible hard sphere chain fluid. A set of integral equations obtained from Wertheim's multidensity Ornstein-Zernike integral equation theory with the polymer Percus-Yevick ideal chain approximation is considered. Applying the Laplace transformation method to the integral equations and then solving the resulting equations algebraically, the Laplace transforms of individual correlation functions are obtained. By inverse Laplace transformation the inter- and intramolecular radial distribution functions (RDFs) are obtained in closed forms up to 3D(D is segment diameter). These analytical expressions for the RDFs would be useful in developing the perturbation theory of chain fluids.

Long-range weight functions in fundamental measure theory of the non-uniform hard-sphere fluid

International Nuclear Information System (INIS)

Hansen-Goos, Hendrik

2016-01-01

We introduce long-range weight functions to the framework of fundamental measure theory (FMT) of the non-uniform, single-component hard-sphere fluid. While the range of the usual weight functions is equal to the hard-sphere radius R , the modified weight functions have range 3 R . Based on the augmented FMT, we calculate the radial distribution function g (r) up to second order in the density within Percus’ test particle theory. Consistency of the compressibility and virial routes on this level allows us to determine the free parameter γ of the theory. As a side result, we obtain a value for the fourth virial coefficient B 4 which deviates by only 0.01% from the exact result. The augmented FMT is tested for the dense fluid by comparing results for g (r) calculated via the test particle route to existing results from molecular dynamics simulations. The agreement at large distances (r   >  6 R) is significantly improved when the FMT with long-range weight functions is used. In order to improve agreement close to contact (r   =  2 R) we construct a free energy which is based on the accurate Carnahan–Starling equation of state, rather than the Percus–Yevick compressibility equation underlying standard FMT. (paper)

Low temperature structural transitions in dipolar hard spheres: The influence on magnetic properties

International Nuclear Information System (INIS)

Ivanov, A.O.; Kantorovich, S.S.; Rovigatti, L.; Tavares, J.M.; Sciortino, F.

2015-01-01

We investigate the structural chain-to-ring transition at low temperature in a gas of dipolar hard spheres (DHS). Due to the weakening of entropic contribution, ring formation becomes noticeable when the effective dipole–dipole magnetic interaction increases. It results in the redistribution of particles from usually observed flexible chains into flexible rings. The concentration (ρ) of DHS plays a crucial part in this transition: at a very low ρ only chains and rings are observed, whereas even a slight increase of the volume fraction leads to the formation of branched or defect structures. As a result, the fraction of DHS aggregated in defect-free rings turns out to be a non-monotonic function of ρ. The average ring size is found to be a slower increasing function of ρ when compared to that of chains. Both theory and computer simulations confirm the dramatic influence of the ring formation on the ρ-dependence of the initial magnetic susceptibility (χ) when the temperature decreases. The rings due to their zero total dipole moment are irresponsive to a weak magnetic field and drive to the strong decrease of the initial magnetic susceptibility. - Highlights: • Found structural chain-to-ring transition at low temperature sheds the light on the no-man's-land of the phase diagram of dipolar hard sphere gas. • Particle concentration plays a crucial part: at high dilution only chains and rings are observed, otherwise different branched structures occur. • The dramatic influence of the ring formation on the concentration dependence of the initial magnetic susceptibility when temperature decreases

Charged hard spheres in a uniform neutralizing background: The role of thermodynamics selfconsistence

International Nuclear Information System (INIS)

Badirkhan, Z.; Pastore, G.; Tosi, M.P.

1991-06-01

Calculations of the thermodynamic properties and pair distribution function of a one-component classical fluid of charged hard spheres in a uniform neutralizing background are reported and compared with Monte Carlo results of Hansen and Weis. Thermodynamic selfconsistence between the virial pressure and the fluctuations formula for the isothermal compressibility is enforced in the calculations by various alternative approaches. The role of thermodynamic selfconsistence is crucial to obtain a satisfactory quantitative description of this model fluid, in view of its applications in the theory of liquid metals and of dispersions of charged colloidal particles. (author). 23 refs, 4 figs, 3 tabs

A Local Approximation of Fundamental Measure Theory Incorporated into Three Dimensional Poisson-Nernst-Planck Equations to Account for Hard Sphere Repulsion Among Ions

Science.gov (United States)

Qiao, Yu; Liu, Xuejiao; Chen, Minxin; Lu, Benzhuo

2016-04-01

The hard sphere repulsion among ions can be considered in the Poisson-Nernst-Planck (PNP) equations by combining the fundamental measure theory (FMT). To reduce the nonlocal computational complexity in 3D simulation of biological systems, a local approximation of FMT is derived, which forms a local hard sphere PNP (LHSPNP) model. In the derivation, the excess chemical potential from hard sphere repulsion is obtained with the FMT and has six integration components. For the integrands and weighted densities in each component, Taylor expansions are performed and the lowest order approximations are taken, which result in the final local hard sphere (LHS) excess chemical potential with four components. By plugging the LHS excess chemical potential into the ionic flux expression in the Nernst-Planck equation, the three dimensional LHSPNP is obtained. It is interestingly found that the essential part of free energy term of the previous size modified model (Borukhov et al. in Phys Rev Lett 79:435-438, 1997; Kilic et al. in Phys Rev E 75:021502, 2007; Lu and Zhou in Biophys J 100:2475-2485, 2011; Liu and Eisenberg in J Chem Phys 141:22D532, 2014) has a very similar form to one term of the LHS model, but LHSPNP has more additional terms accounting for size effects. Equation of state for one component homogeneous fluid is studied for the local hard sphere approximation of FMT and is proved to be exact for the first two virial coefficients, while the previous size modified model only presents the first virial coefficient accurately. To investigate the effects of LHS model and the competitions among different counterion species, numerical experiments are performed for the traditional PNP model, the LHSPNP model, the previous size modified PNP (SMPNP) model and the Monte Carlo simulation. It's observed that in steady state the LHSPNP results are quite different from the PNP results, but are close to the SMPNP results under a wide range of boundary conditions. Besides, in both

Homogeneous Free Cooling State in Binary Granular Fluids of Inelastic Rough Hard Spheres

Science.gov (United States)

Santos, Andrés

2011-05-01

In a recent paper [A. Santos, G. M. Kremer, and V. Garzó, Prog. Theor. Phys. Suppl. 184, 31-48 (2010)] the collisional energy production rates associated with the translational and rotational granular temperatures in a granular fluid mixture of inelastic rough hard spheres have been derived. In the present paper the energy production rates are explicitly decomposed into equipartition rates (tending to make all the temperatures equal) plus genuine cooling rates (reflecting the collisional dissipation of energy). Next the homogeneous free cooling state of a binary mixture is analyzed, with special emphasis on the quasi-smooth limit. A previously reported singular behavior (according to which a vanishingly small amount of roughness has a finite effect, with respect to the perfectly smooth case, on the asymptotic long-time translational/translational temperature ratio) is further elaborated. Moreover, the study of the time evolution of the temperature ratios shows that this dramatic influence of roughness already appears in the transient regime for times comparable to the relaxation time of perfectly smooth spheres.

On the Boltzmann-Grad Limit for Smooth Hard-Sphere Systems

Science.gov (United States)

Tessarotto, Massimo; Cremaschini, Claudio; Mond, Michael; Asci, Claudio; Soranzo, Alessandro; Tironi, Gino

2018-03-01

The problem is posed of the prescription of the so-called Boltzmann-Grad limit operator (L_{BG}) for the N-body system of smooth hard-spheres which undergo unary, binary as well as multiple elastic instantaneous collisions. It is proved, that, despite the non-commutative property of the operator L_{BG}, the Boltzmann equation can nevertheless be uniquely determined. In particular, consistent with the claim of Uffink and Valente (Found Phys 45:404, 2015) that there is "no time-asymmetric ingredient" in its derivation, the Boltzmann equation is shown to be time-reversal symmetric. The proof is couched on the "ab initio" axiomatic approach to the classical statistical mechanics recently developed (Tessarotto et al. in Eur Phys J Plus 128:32, 2013). Implications relevant for the physical interpretation of the Boltzmann H-theorem and the phenomenon of decay to kinetic equilibrium are pointed out.

The Wertheim integral equation theory with the ideal chain approximation and a dimer equation of state: Generalization to mixtures of hard-sphere chain fluids

International Nuclear Information System (INIS)

Chang, J.; Sandler, S.I.

1995-01-01

We have extended the Wertheim integral equation theory to mixtures of hard spheres with two attraction sites in order to model homonuclear hard-sphere chain fluids, and then solved these equations with the polymer-Percus--Yevick closure and the ideal chain approximation to obtain the average intermolecular and overall radial distribution functions. We obtain explicit expressions for the contact values of these distribution functions and a set of one-dimensional integral equations from which the distribution functions can be calculated without iteration or numerical Fourier transformation. We compare the resulting predictions for the distribution functions with Monte Carlo simulation results we report here for five selected binary mixtures. It is found that the accuracy of the prediction of the structure is the best for dimer mixtures and declines with increasing chain length and chain-length asymmetry. For the equation of state, we have extended the dimer version of the thermodynamic perturbation theory to the hard-sphere chain mixture by introducing the dimer mixture as an intermediate reference system. The Helmholtz free energy of chain fluids is then expressed in terms of the free energy of the hard-sphere mixture and the contact values of the correlation functions of monomer and dimer mixtures. We compared with the simulation results, the resulting equation of state is found to be the most accurate among existing theories with a relative average error of 1.79% for 4-mer/8-mer mixtures, which is the worst case studied in this work. copyright 1995 American Institute of Physics

Local order and crystallization of dense polydisperse hard spheres

Science.gov (United States)

Coslovich, Daniele; Ozawa, Misaki; Berthier, Ludovic

2018-04-01

Computer simulations give precious insight into the microscopic behavior of supercooled liquids and glasses, but their typical time scales are orders of magnitude shorter than the experimentally relevant ones. We recently closed this gap for a class of models of size polydisperse fluids, which we successfully equilibrate beyond laboratory time scales by means of the swap Monte Carlo algorithm. In this contribution, we study the interplay between compositional and geometric local orders in a model of polydisperse hard spheres equilibrated with this algorithm. Local compositional order has a weak state dependence, while local geometric order associated to icosahedral arrangements grows more markedly but only at very high density. We quantify the correlation lengths and the degree of sphericity associated to icosahedral structures and compare these results to those for the Wahnström Lennard-Jones mixture. Finally, we analyze the structure of very dense samples that partially crystallized following a pattern incompatible with conventional fractionation scenarios. The crystal structure has the symmetry of aluminum diboride and involves a subset of small and large particles with size ratio approximately equal to 0.5.

First-principle proof of the modified collision boundary conditions for the hard-sphere system

International Nuclear Information System (INIS)

Tessarotto, Massimo; Cremaschini, Claudio

2014-01-01

A fundamental issue lying at the foundation of classical statistical mechanics is the determination of the collision boundary conditions that characterize the dynamical evolution of multi-particle probability density functions (PDF) and are applicable to systems of hard-spheres undergoing multiple elastic collisions. In this paper it is proved that, when the deterministic N-body PDF is included in the class of admissible solutions of the Liouville equation, the customary form of collision boundary conditions adopted in previous literature becomes physically inconsistent and must actually be replaced by suitably modified collision boundary conditions.

Monte Carlo simulation and equation of state for flexible charged hard-sphere chain fluids: Polyampholyte and polyelectrolyte solutions

International Nuclear Information System (INIS)

Jiang, Hao; Adidharma, Hertanto

2014-01-01

The thermodynamic modeling of flexible charged hard-sphere chains representing polyampholyte or polyelectrolyte molecules in solution is considered. The excess Helmholtz energy and osmotic coefficients of solutions containing short polyampholyte and the osmotic coefficients of solutions containing short polyelectrolytes are determined by performing canonical and isobaric-isothermal Monte Carlo simulations. A new equation of state based on the thermodynamic perturbation theory is also proposed for flexible charged hard-sphere chains. For the modeling of such chains, the use of solely the structure information of monomer fluid for calculating the chain contribution is found to be insufficient and more detailed structure information must therefore be considered. Two approaches, i.e., the dimer and dimer-monomer approaches, are explored to obtain the contribution of the chain formation to the Helmholtz energy. By comparing with the simulation results, the equation of state with either the dimer or dimer-monomer approach accurately predicts the excess Helmholtz energy and osmotic coefficients of polyampholyte and polyelectrolyte solutions except at very low density. It also well captures the effect of temperature on the thermodynamic properties of these solutions

Specific surface area of overlapping spheres in the presence of obstructions.

Science.gov (United States)

Jenkins, D R

2013-02-21

This study considers the random placement of uniform sized spheres, which may overlap, in the presence of another set of randomly placed (hard) spheres, which do not overlap. The overlapping spheres do not intersect the hard spheres. It is shown that the specific surface area of the collection of overlapping spheres is affected by the hard spheres, such that there is a minimum in the specific surface area as a function of the relative size of the two sets of spheres. The occurrence of the minimum is explained in terms of the break-up of pore connectivity. The configuration can be considered to be a simple model of the structure of a porous composite material. In particular, the overlapping particles represent voids while the hard particles represent fillers. Example materials are pervious concrete, metallurgical coke, ice cream, and polymer composites. We also show how the material properties of such composites are affected by the void structure.

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

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

Sound Scattering and Its Reduction by a Janus Sphere Type

Directory of Open Access Journals (Sweden)

Deliya Kim

2014-01-01

Full Text Available Sound scattering by a Janus sphere type is considered. The sphere has two surface zones: a soft surface of zero acoustic impedance and a hard surface of infinite acoustic impedance. The zones are arranged such that axisymmetry of the sound field is preserved. The equivalent source method is used to compute the sound field. It is shown that, by varying the sizes of the soft and hard zones on the sphere, a significant reduction can be achieved in the scattered acoustic power and upstream directivity when the sphere is near a free surface and its soft zone faces the incoming wave and vice versa for a hard ground. In both cases the size of the sphere’s hard zone is much larger than that of its soft zone. The boundary location between the two zones coincides with the location of a zero pressure line of the incoming standing sound wave, thus masking the sphere within the sound field reflected by the free surface or the hard ground. The reduction in the scattered acoustic power diminishes when the sphere is placed in free space. Variations of the scattered acoustic power and directivity with the sound frequency are also given and discussed.

Coordinated Hard Sphere Mixture (CHaSM): A fast approximate model for oxide and silicate melts at extreme conditions

Science.gov (United States)

Wolf, A. S.; Asimow, P. D.; Stevenson, D. J.

2015-12-01

Recent first-principles calculations (e.g. Stixrude, 2009; de Koker, 2013), shock-wave experiments (Mosenfelder, 2009), and diamond-anvil cell investigations (Sanloup, 2013) indicate that silicate melts undergo complex structural evolution at high pressure. The observed increase in cation-coordination (e.g. Karki, 2006; 2007) induces higher compressibilities and lower adiabatic thermal gradients in melts as compared with their solid counterparts. These properties are crucial for understanding the evolution of impact-generated magma oceans, which are dominated by the poorly understood behavior of silicates at mantle pressures and temperatures (e.g. Stixrude et al. 2009). Probing these conditions is difficult for both theory and experiment, especially given the large compositional space (MgO-SiO2-FeO-Al2O3-etc). We develop a new model to understand and predict the behavior of oxide and silicate melts at extreme P-T conditions (Wolf et al., 2015). The Coordinated Hard Sphere Mixture (CHaSM) extends the Hard Sphere mixture model, accounting for the range of coordination states for each cation in the liquid. Using approximate analytic expressions for the hard sphere model, this fast statistical method compliments classical and first-principles methods, providing accurate thermodynamic and structural property predictions for melts. This framework is applied to the MgO system, where model parameters are trained on a collection of crystal polymorphs, producing realistic predictions of coordination evolution and the equation of state of MgO melt over a wide P-T range. Typical Mg-coordination numbers are predicted to evolve continuously from 5.25 (0 GPa) to 8.5 (250 GPa), comparing favorably with first-principles Molecular Dynamics (MD) simulations. We begin extending the model to a simplified mantle chemistry using empirical potentials (generally accurate over moderate pressure ranges, consuming classical MD calculations. This approach also sheds light on the universality

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.

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...

Double layer for hard spheres with an off-center charge

Directory of Open Access Journals (Sweden)

W. Silvestre-Alcantara

2016-02-01

Full Text Available Simulations for the density and potential profiles of the ions in the planar electrical double layer of a model electrolyte or an ionic liquid are reported. The ions of a real electrolyte or an ionic liquid are usually not spheres; in ionic liquids, the cations are molecular ions. In the past, this asymmetry has been modelled by considering spheres that are asymmetric in size and/or valence (viz., the primitive model or by dimer cations that are formed by tangentially touching spheres. In this paper we consider spherical ions that are asymmetric in size and mimic the asymmetrical shape through an off-center charge that is located away from the center of the cation spheres, while the anion charge is at the center of anion spheres. The various singlet density and potential profiles are compared to (i the dimer situation, that is, the constituent spheres of the dimer cation are tangentially tethered, and (ii the standard primitive model. The results reveal the double layer structure to be substantially impacted especially when the cation is the counterion. As well as being of intrinsic interest, this off-center charge model may be useful for theories that consider spherical models and introduce the off-center charge as a perturbation.

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.

Polydispersity effects in the crystallisation of hard-sphere colloidal samples

International Nuclear Information System (INIS)

Martin, S.; Bryant, G.

2002-01-01

Full text: Colloidal particles mimicking hard-sphere behaviour have been shown to undergo the freezing and melting transition as predicted from computer simulations. Due to the large size and slow movement of the colloidal particles, it is possible to measure the time dependence of the growth of the main Bragg reflection using laser light scattering. The new data presented here was taken on a newly built crystallisation spectrometer which averages the Bragg reflections over the whole Debye-Scherrer cone, where previous work has mostly been done with the detector fixed in one plane. This new apparatus allows us to observe the crystallisation process at earlier times, on lower density samples than had previously been possible. Measurements have been made on samples made from colloidal particles with radii 320nm and 247 nm and polydispersities of ∼6.9% and >8% respectively. The results have been compared with other results from particles with >4% polydispersity. The results show that increasing the polydispersity in the particles increases the time lag before significant crystal growth occurs, but polydispersity doesn't appear to directly affect the rate of crystal growth

Fourier-Laplace transform of irreducible regular differential systems on the Riemann sphere

International Nuclear Information System (INIS)

Sabbah, C

2004-01-01

It is shown that the Fourier-Laplace transform of an irreducible regular differential system on the Riemann sphere underlies a polarizable regular twistor D-module if one considers only the part at finite distance. The associated holomorphic bundle defined away from the origin of the complex plane is therefore equipped with a natural harmonic metric having a tame behaviour near the origin

Physics of Hard Spheres Experiment: Significant and Quantitative Findings Made

Science.gov (United States)

Doherty, Michael P.

2000-01-01

Direct examination of atomic interactions is difficult. One powerful approach to visualizing atomic interactions is to study near-index-matched colloidal dispersions of microscopic plastic spheres, which can be probed by visible light. Such spheres interact through hydrodynamic and Brownian forces, but they feel no direct force before an infinite repulsion at contact. Through the microgravity flight of the Physics of Hard Spheres Experiment (PHaSE), researchers have sought a more complete understanding of the entropically driven disorder-order transition in hard-sphere colloidal dispersions. The experiment was conceived by Professors Paul M. Chaikin and William B. Russel of Princeton University. Microgravity was required because, on Earth, index-matched colloidal dispersions often cannot be density matched, resulting in significant settling over the crystallization period. This settling makes them a poor model of the equilibrium atomic system, where the effect of gravity is truly negligible. For this purpose, a customized light-scattering instrument was designed, built, and flown by the NASA Glenn Research Center at Lewis Field on the space shuttle (shuttle missions STS 83 and STS 94). This instrument performed both static and dynamic light scattering, with sample oscillation for determining rheological properties. Scattered light from a 532- nm laser was recorded either by a 10-bit charge-coupled discharge (CCD) camera from a concentric screen covering angles of 0 to 60 or by sensitive avalanche photodiode detectors, which convert the photons into binary data from which two correlators compute autocorrelation functions. The sample cell was driven by a direct-current servomotor to allow sinusoidal oscillation for the measurement of rheological properties. Significant microgravity research findings include the observation of beautiful dendritic crystals, the crystallization of a "glassy phase" sample in microgravity that did not crystallize for over 1 year in 1g

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.

Direct measurement of the free energy of aging hard sphere colloidal glasses.

Science.gov (United States)

Zargar, Rojman; Nienhuis, Bernard; Schall, Peter; Bonn, Daniel

2013-06-21

The nature of the glass transition is one of the most important unsolved problems in condensed matter physics. The difference between glasses and liquids is believed to be caused by very large free energy barriers for particle rearrangements; however, so far it has not been possible to confirm this experimentally. We provide the first quantitative determination of the free energy for an aging hard sphere colloidal glass. The determination of the free energy allows for a number of new insights in the glass transition, notably the quantification of the strong spatial and temporal heterogeneity in the free energy. A study of the local minima of the free energy reveals that the observed variations are directly related to the rearrangements of the particles. Our main finding is that the probability of particle rearrangements shows a power law dependence on the free energy changes associated with the rearrangements similar to the Gutenberg-Richter law in seismology.

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.)

Essential roles of protein-solvent many-body correlation in solvent-entropy effect on protein folding and denaturation: Comparison between hard-sphere solvent and water

International Nuclear Information System (INIS)

Oshima, Hiraku; Kinoshita, Masahiro

2015-01-01

In earlier works, we showed that the entropic effect originating from the translational displacement of water molecules plays the pivotal role in protein folding and denaturation. The two different solvent models, hard-sphere solvent and model water, were employed in theoretical methods wherein the entropic effect was treated as an essential factor. However, there were similarities and differences in the results obtained from the two solvent models. In the present work, to unveil the physical origins of the similarities and differences, we simultaneously consider structural transition, cold denaturation, and pressure denaturation for the same protein by employing the two solvent models and considering three different thermodynamic states for each solvent model. The solvent-entropy change upon protein folding/unfolding is decomposed into the protein-solvent pair (PA) and many-body (MB) correlation components using the integral equation theories. Each component is further decomposed into the excluded-volume (EV) and solvent-accessible surface (SAS) terms by applying the morphometric approach. The four physically insightful constituents, (PA, EV), (PA, SAS), (MB, EV), and (MB, SAS), are thus obtained. Moreover, (MB, SAS) is discussed by dividing it into two factors. This all-inclusive investigation leads to the following results: (1) the protein-water many-body correlation always plays critical roles in a variety of folding/unfolding processes; (2) the hard-sphere solvent model fails when it does not correctly reproduce the protein-water many-body correlation; (3) the hard-sphere solvent model becomes problematic when the dependence of the many-body correlation on the solvent number density and temperature is essential: it is not quite suited to studies on cold and pressure denaturating of a protein; (4) when the temperature and solvent number density are limited to the ambient values, the hard-sphere solvent model is usually successful; and (5) even at the ambient

Vibrational polarizabilities of hydrogen-bonded water

International Nuclear Information System (INIS)

Torii, Hajime

2013-01-01

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

Silo outflow of soft frictionless spheres

Science.gov (United States)

Ashour, Ahmed; Trittel, Torsten; Börzsönyi, Tamás; Stannarius, Ralf

2017-12-01

Outflow of granular materials from silos is a remarkably complex physical phenomenon that has been extensively studied with simple objects like monodisperse hard disks in two dimensions (2D) and hard spheres in 2D and 3D. For those materials, empirical equations were found that describe the discharge characteristics. Softness adds qualitatively new features to the dynamics and to the character of the flow. We report a study of the outflow of soft, practically frictionless hydrogel spheres from a quasi-2D bin. Prominent features are intermittent clogs, peculiar flow fields in the container, and a pronounced dependence of the flow rate and clogging statistics on the container fill height. The latter is a consequence of the ineffectiveness of Janssen's law: the pressure at the bottom of a bin containing hydrogel spheres grows linearly with the fill height.

Electronic transport properties of 4f shell elements of liquid metal using hard sphere Yukawa system

Science.gov (United States)

Patel, H. P.; Sonvane, Y. A.; Thakor, P. B.

2018-04-01

The electronic transport properties are analyzed for 4f shell elements of liquid metals. To examine the electronic transport properties like electrical resistivity (ρ), thermal conductivity (σ) and thermo electrical power (Q), we used our own parameter free model potential with the Hard Sphere Yukawa (HSY) reference system. The screening effect on aforesaid properties has been examined by using different screening functions like Hartree (H), Taylor (T) and Sarkar (S). The correlations of our resultsand other data with available experimental values are intensely promising. Also, we conclude that our newly constructed parameter free model potential is capable of explaining the above mentioned electronic transport properties.

Perturbation and variational approach for the equation of state for hard-sphere and Lennard—Jones fluids

International Nuclear Information System (INIS)

Khasare, S.B.

2012-01-01

The present work uses the concept of a scaled particle along with the perturbation and variation approach, to develop an equation of state (EOS) for a mixture of hard sphere (HS), Lennard—Jones (LJ) fluids. A suitable flexible functional form for the radial distribution function G(R) is assumed for the mixture, with R as a variable. The function G(R) has an arbitrary parameter m and a different equation of state can be obtained with a suitable choice of m. For m = 0.75 and m = 0.83 results are close to molecular dynamics (MD) result for pure HS and LJ fluid respectively. (physics of gases, plasmas, and electric discharges)

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...

On the possibility of considering the fullerene shell C{sub 60} as a conducting sphere

Energy Technology Data Exchange (ETDEWEB)

Amusia, M.Ya. [Racah Institute of Physics, Hebrew University, Jerusalem 91904 (Israel); Ioffe Physical-Technical Institute, St. Petersburg 194021 (Russian Federation); Baltenkov, A.S. [Arifov Institute of Electronics, Tashkent 700125 (Uzbekistan)]. E-mail: arkbalt@mail.ru

2006-12-25

The dynamical and static dipole polarizabilities of the C{sub 60} molecule have been calculated on the basis of the experimental data on the cross section of the fullerene photoabsorption. It has been shown that the fullerene shell in the static electric field behaves most likely as a set of separate carbon atoms rather than as a conducting sphere.

Transport coefficients and mechanical response in hard-disk colloidal suspensions

International Nuclear Information System (INIS)

Zhang Bo-Kai; Ma Yu-Qiang; Li Jian; Chen Kang; Tian Wen-De

2016-01-01

We investigate the transport properties and mechanical response of glassy hard disks using nonlinear Langevin equation theory. We derive expressions for the elastic shear modulus and viscosity in two dimensions on the basis of thermal-activated barrier-hopping dynamics and mechanically accelerated motion. Dense hard disks exhibit phenomena such as softening elasticity, shear-thinning of viscosity, and yielding upon deformation, which are qualitatively similar to dense hard-sphere colloidal suspensions in three dimensions. These phenomena can be ascribed to stress-induced “landscape tilting”. Quantitative comparisons of these phenomena between hard disks and hard spheres are presented. Interestingly, we find that the density dependence of yield stress in hard disks is much more significant than in hard spheres. Our work provides a foundation for further generalizing the nonlinear Langevin equation theory to address slow dynamics and rheological behavior in binary or polydisperse mixtures of hard or soft disks. (rapid communication)

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

The phase behavior of a hard sphere chain model of a binary n-alkane mixture

International Nuclear Information System (INIS)

Malanoski, A. P.; Monson, P. A.

2000-01-01

Monte Carlo computer simulations have been used to study the solid and fluid phase properties as well as phase equilibrium in a flexible, united atom, hard sphere chain model of n-heptane/n-octane mixtures. We describe a methodology for calculating the chemical potentials for the components in the mixture based on a technique used previously for atomic mixtures. The mixture was found to conform accurately to ideal solution behavior in the fluid phase. However, much greater nonidealities were seen in the solid phase. Phase equilibrium calculations indicate a phase diagram with solid-fluid phase equilibrium and a eutectic point. The components are only miscible in the solid phase for dilute solutions of the shorter chains in the longer chains. (c) 2000 American Institute of Physics

Edwards' approach to horizontal and vertical segregation in a mixture of hard spheres under gravity

International Nuclear Information System (INIS)

Fierro, Annalisa; Nicodemi, Mario; Coniglio, Antonio

2003-01-01

We study the phenomenon of size segregation, observed in models of vibrated granular mixtures such as powders or sand. This consists of the de-mixing of the different components of the system under shaking. Several mechanisms have been proposed to explain this phenomenon. However, the criteria for predicting segregation in a mixture, an issue of great practical importance, are largely unknown. In the present paper we study a binary hard-sphere mixture under gravity on a three-dimensional lattice using Monte Carlo simulations. The vertical and horizontal segregation observed during the tap dynamics is interpreted in the framework of a statistical mechanics approach to granular media in the manner of Edwards. A phase diagram for the vertical segregation is derived, and compared with the simulation data

Dynamical study of a polydisperse hard-sphere system

KAUST Repository

Nogawa, Tomoaki; Ito, Nobuyasu; Watanabe, Hiroshi

2010-01-01

We study the interplay between the fluid-crystal transition and the glass transition of elastic sphere system with polydispersity using nonequilibrium molecular dynamics simulations. It is found that the end point of the crystal-fluid transition

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

Assembly of vorticity-aligned hard-sphere colloidal strings in a simple shear flow

KAUST Repository

Cheng, X.

2011-12-23

Colloidal suspensions self-assemble into equilibrium structures ranging from face- and body-centered cubic crystals to binary ionic crystals, and even kagome lattices. When driven out of equilibrium by hydrodynamic interactions, even more diverse structures can be accessed. However, mechanisms underlying out-of-equilibrium assembly are much less understood, though such processes are clearly relevant in many natural and industrial systems. Even in the simple case of hard-sphere colloidal particles under shear, there are conflicting predictions about whether particles link up into string-like structures along the shear flow direction. Here, using confocal microscopy, we measure the shear-induced suspension structure. Surprisingly, rather than flow-aligned strings, we observe log-rolling strings of particles normal to the plane of shear. By employing Stokesian dynamics simulations, we address the mechanism leading to this out-of-equilibrium structure and show that it emerges from a delicate balance between hydrodynamic and interparticle interactions. These results demonstrate a method for assembling large-scale particle structures using shear flows.

Ionic pairing in binary liquids of charged hard spheres with non-additive diameters

International Nuclear Information System (INIS)

Pastore, G.; Giaquinta, P.V.; Thakur, J.S.; Tosi, M.P.

1985-07-01

We examine types of short range order that arise in binary liquids from a combination of Coulombic interactions and non-additivity of excluded volumes, the initial motivation being observations of complex formation by hydrated ions in concentrated aqueous solutions. The model is a fluid of charged hard spheres with contact distances σsub(+-)not=1/2(σsub(++)+σsub(--)), its structural functions being evaluated in the mean spherical approximation and in the hypernetted chain approximation. Cation-anion pairing is clearly seen in the calculated structural functions for negative deviations from additivity (σsub(+-) σsub(++)=σsub(--)) favour long-wavelength concentration fluctuations and demixing in a neutral mixture: these are suppressed by Coulombic interactions in favour of microscopic intermixing of the two species in the local liquid structure, up to like-ion pairing. Contact is made with diffraction from concentrated aqueous solutions of cadmium sulphate and other instances of possible applicability of the model are pointed out. (author)

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)

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.)

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

Calculations on the Nonlinear Second—Order Optical Polarizabilities for Series of Donor—C60 Molecules

Institute of Scientific and Technical Information of China (English)

刘孝娟; 封继康; 任爱民

2003-01-01

The equilibrium geometries and UV-visible spectra of a series of donor-C60 molecules were obtained by means of the AM1 and INDO/CI method,on the basis of accurate geometric and electronic structures.The nonlinear second-order optical polarizabilities were calculated using the method INDO/SDCI combined with the Sum-Over-States(SOS) expression.The calculatedβ(λ=1.34μm) values are 28.81,48.56,57.33,66.99,70.85,85.84,and 142.14(×10-30 esu) for the molecules A,B,C,D,E,F and G,respectively.The frontier orbitals were plot for the representative molecules in order to exhibit the intramolecular charge transfer.The results indicate the introduction of thienylethylene can enhance the NLO response and the dimethylaniline-substituted dithienyl-ethylene-C60 (molecule G) possesses the largest NLO second-order optical polarizability.The large β values can be attributed to the charge transfer between the substituents and C60,as well as within the three-dimensional conjugated sphere of C60.

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.

Transport coefficients and mechanical response in hard-disk colloidal suspensions

Science.gov (United States)

Zhang, Bo-Kai; Li, Jian; Chen, Kang; Tian, Wen-De; Ma, Yu-Qiang

2016-11-01

We investigate the transport properties and mechanical response of glassy hard disks using nonlinear Langevin equation theory. We derive expressions for the elastic shear modulus and viscosity in two dimensions on the basis of thermal-activated barrier-hopping dynamics and mechanically accelerated motion. Dense hard disks exhibit phenomena such as softening elasticity, shear-thinning of viscosity, and yielding upon deformation, which are qualitatively similar to dense hard-sphere colloidal suspensions in three dimensions. These phenomena can be ascribed to stress-induced “landscape tilting”. Quantitative comparisons of these phenomena between hard disks and hard spheres are presented. Interestingly, we find that the density dependence of yield stress in hard disks is much more significant than in hard spheres. Our work provides a foundation for further generalizing the nonlinear Langevin equation theory to address slow dynamics and rheological behavior in binary or polydisperse mixtures of hard or soft disks. Project supported by the National Basic Research Program of China (Grant No. 2012CB821500) and the National Natural Science Foundation of China (Grant Nos. 21374073 and, 21574096).

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.

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.

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

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....

Crystallization of hard spheres revisited. II. Thermodynamic modeling, nucleation work, and the surface of tension.

Science.gov (United States)

Richard, David; Speck, Thomas

2018-06-14

Combining three numerical methods (forward flux sampling, seeding of droplets, and finite-size droplets), we probe the crystallization of hard spheres over the full range from close to coexistence to the spinodal regime. We show that all three methods allow us to sample different regimes and agree perfectly in the ranges where they overlap. By combining the nucleation work calculated from forward flux sampling of small droplets and the nucleation theorem, we show how to compute the nucleation work spanning three orders of magnitude. Using a variation of the nucleation theorem, we show how to extract the pressure difference between the solid droplet and ambient liquid. Moreover, combining the nucleation work with the pressure difference allows us to calculate the interfacial tension of small droplets. Our results demonstrate that employing bulk quantities yields inaccurate results for the nucleation rate.

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.

Crystallization of sheared hard spheres at 64.5% volume fraction

Science.gov (United States)

Swinney, H. L.; Rietz, F.; Schroeter, M.; Radin, C.

2017-11-01

A classic experiment by G.D. Scott Nature 188, 908, 1960) showed that pouring balls into a rigid container filled the volume to an upper limit of 64% of the container volume, which is well below the 74% volume fraction filled by spheres in a hexagonal close packed (HCP) or face center cubic (FCC) lattice. Subsequent experiments have confirmed a ``random closed packed'' (RCP) fraction of about 64%. However, the physics of the RCP limit has remained a mystery. Our experiment on a cubical box filled with 49400 weakly sheared glass spheres reveals a first order phase transition from a disordered to an ordered state at a volume fraction of 64.5%. The ordered state consists of crystallites of mixed FCC and HCP symmetry that coexist with the amorphous bulk. The transition is initiated by homogeneous nucleation: in the shearing process small crystallites with about ten or fewer spheres dissolve, while larger crystallites grow. A movie illustrates the crystallization process. German Academic Exchange Service (DAAD), German Research Foundation (DFG), NSF DMS, and R.A. Welch Foundation.

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)

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...

Coordinated HArd Sphere Model (CHASM): A Simplified Model for Silicate and Oxide Liquids at Mantle Conditions

Science.gov (United States)

Wolf, A. S.; Asimow, P. D.; Stevenson, D. J.

2013-12-01

Recent first-principles theoretical calculations (Stixrude 2009) and experimental shock-wave investigations (Mosenfelder 2009) indicate that melting perovskite requires significantly less energy than previously thought, supporting the idea of a deep-mantle magma ocean early in Earth's history. The modern-day solid Earth is thus likely the result of crystallization from an early predominantly molten state, a process that is primarily controlled by the poorly understood behavior of silicate melts at extreme pressures and temperatures. Probing liquid thermodynamics at mantle conditions is difficult for both theory and experiment, and further challenges are posed by the large relevant compositional space including at least MgO, SiO2, and FeO. First-principles molecular dynamics has been used with great success to determine the high P-T properties of a small set of fixed composition silicate-oxide liquids including MgO (Karki 2006), SiO2 (Karki 2007), Mg2SiO4 (de Koker 2008), MgSiO3 (Stixrude 2005), and Fe2SiO4 (Ramo 2012). While extremely powerful, this approach has limitations including high computational cost, lower bounds on temperature due to relaxation constraints, as well as restrictions to length scales and time scales that are many orders of magnitude smaller than those relevant to the Earth or experimental methods. As a compliment to accurate first-principles calculations, we have developed the Coordinated HArd Sphere Model (CHASM). We extend the standard hard sphere mixture model, recently applied to silicate liquids by Jing (2011), by accounting for the range of oxygen coordination states available to liquid cations. Utilizing approximate analytic expressions for the hard sphere model, the method can predict complex liquid structure and thermodynamics while remaining computationally efficient. Requiring only minutes on standard desktop computers rather than months on supercomputers, the CHASM approach is well-suited to providing an approximate thermodynamic

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

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...

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.

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

Kinetic Theory of a Confined Quasi-Two-Dimensional Gas of Hard Spheres

Directory of Open Access Journals (Sweden)

J. Javier Brey

2017-02-01

Full Text Available The dynamics of a system of hard spheres enclosed between two parallel plates separated a distance smaller than two particle diameters is described at the level of kinetic theory. The interest focuses on the behavior of the quasi-two-dimensional fluid seen when looking at the system from above or below. In the first part, a collisional model for the effective two-dimensional dynamics is analyzed. Although it is able to describe quite well the homogeneous evolution observed in the experiments, it is shown that it fails to predict the existence of non-equilibrium phase transitions, and in particular, the bimodal regime exhibited by the real system. A critical revision analysis of the model is presented , and as a starting point to get a more accurate description, the Boltzmann equation for the quasi-two-dimensional gas has been derived. In the elastic case, the solutions of the equation verify an H-theorem implying a monotonic tendency to a non-uniform steady state. As an example of application of the kinetic equation, here the evolution equations for the vertical and horizontal temperatures of the system are derived in the homogeneous approximation, and the results compared with molecular dynamics simulation results.

Microwave scattering coefficient of snow in MEMLS and DMRT-ML revisited: the relevance of sticky hard spheres and tomography-based estimates of stickiness

Directory of Open Access Journals (Sweden)

H. Löwe

2015-11-01

Full Text Available The description of snow microstructure in microwave models is often simplified to facilitate electromagnetic calculations. Within dense media radiative transfer (DMRT, the microstructure is commonly described by sticky hard spheres (SHS. An objective mapping of real snow onto SHS is however missing which prevents measured input parameters from being used for DMRT. In contrast, the microwave emission model of layered snowpacks (MEMLS employs a conceptually different approach, based on the two-point correlation function which is accessible by tomography. Here we show the equivalence of both electromagnetic approaches by reformulating their microstructural models in a common framework. Using analytical results for the two-point correlation function of hard spheres, we show that the scattering coefficient in both models only differs by a factor which is close to unity, weakly dependent on ice volume fraction and independent of other microstructural details. Additionally, our analysis provides an objective retrieval method for the SHS parameters (diameter and stickiness from tomography images. For a comprehensive data set we demonstrate the variability of stickiness and compare the SHS diameter to the optical equivalent diameter. Our results confirm the necessity of a large grain-size scaling when relating both diameters in the non-sticky case, as previously suggested by several authors.

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.

A variable hard sphere-based phenomenological inelastic collision model for rarefied gas flow simulations by the direct simulation Monte Carlo method

Energy Technology Data Exchange (ETDEWEB)

Prasanth, P S; Kakkassery, Jose K; Vijayakumar, R, E-mail: y3df07@nitc.ac.in, E-mail: josekkakkassery@nitc.ac.in, E-mail: vijay@nitc.ac.in [Department of Mechanical Engineering, National Institute of Technology Calicut, Kozhikode - 673 601, Kerala (India)

2012-04-01

A modified phenomenological model is constructed for the simulation of rarefied flows of polyatomic non-polar gas molecules by the direct simulation Monte Carlo (DSMC) method. This variable hard sphere-based model employs a constant rotational collision number, but all its collisions are inelastic in nature and at the same time the correct macroscopic relaxation rate is maintained. In equilibrium conditions, there is equi-partition of energy between the rotational and translational modes and it satisfies the principle of reciprocity or detailed balancing. The present model is applicable for moderate temperatures at which the molecules are in their vibrational ground state. For verification, the model is applied to the DSMC simulations of the translational and rotational energy distributions in nitrogen gas at equilibrium and the results are compared with their corresponding Maxwellian distributions. Next, the Couette flow, the temperature jump and the Rayleigh flow are simulated; the viscosity and thermal conductivity coefficients of nitrogen are numerically estimated and compared with experimentally measured values. The model is further applied to the simulation of the rotational relaxation of nitrogen through low- and high-Mach-number normal shock waves in a novel way. In all cases, the results are found to be in good agreement with theoretically expected and experimentally observed values. It is concluded that the inelastic collision of polyatomic molecules can be predicted well by employing the constructed variable hard sphere (VHS)-based collision model.

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.

Tuning the bridging attraction between large hard particles by the softness of small microgels.

Science.gov (United States)

Luo, Junhua; Yuan, Guangcui; Han, Charles C

2016-09-20

In this study, the attraction between large hard polystyrene (PS) spheres is studied by using three types of small microgels as bridging agents. One is a purely soft poly(N-isopropylacrylamide) (PNIPAM) microgel, the other two have a non-deformable PS hard core surrounded by a soft PNIPAM shell but are different in the core-shell ratio. The affinity for bridging the large PS spheres is provided and thus affected by the PNIPAM constituent in the microgels. The bridging effects caused by the microgels can be indirectly incorporated into their influence on the effective attraction interaction between the large hard spheres, since the size of the microgels is very small in comparison to the size of the PS hard spheres. At a given volume fraction of large PS spheres, they behave essentially as hard spheres in the absence of small microgels. By gradually adding the microgels, the large spheres are connected to each other through the bridging of small particles until the attraction strength reaches a maximum value, after which adding more small particles slowly decreases the effective attraction strength and eventually the large particles disperse individually when saturated adsorption is achieved. The aggregation and gelation behaviors triggered by these three types of small microgels are compared and discussed. A way to tune the strength and range of the short-range attractive potential via changing the softness of bridging microgels (which can be achieved either by using core-shell microgels or by changing the temperature) is proposed.

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...

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.

Binary non-additive hard sphere mixtures: fluid demixing, asymptotic decay of correlations and free fluid interfaces

International Nuclear Information System (INIS)

Hopkins, Paul; Schmidt, Matthias

2010-01-01

Using a fundamental measure density functional theory we investigate both bulk and inhomogeneous systems of the binary non-additive hard sphere model. For sufficiently large (positive) non-additivity the mixture phase separates into two fluid phases with different compositions. We calculate bulk fluid-fluid coexistence curves for a range of size ratios and non-additivity parameters and find that they compare well to simulation results from the literature. Using the Ornstein-Zernike equation, we investigate the asymptotic, r→∞, decay of the partial pair correlation functions, g ij (r). At low densities a structural crossover occurs in the asymptotic decay between two different damped oscillatory modes with different wavelengths corresponding to the two intra-species hard-core diameters. On approaching the fluid-fluid critical point there is a Fisher-Widom crossover from exponentially damped oscillatory to monotonic asymptotic decay. Using the density functional we calculate the density profiles for the planar free fluid-fluid interface between coexisting fluid phases. We show that the type of asymptotic decay of g ij (r) not only determines the asymptotic decay of the interface profiles, but is also relevant for intermediate and even short-ranged behaviour. We also determine the surface tension of the free fluid interface, finding that it increases with non-additivity, and that on approaching the critical point mean-field scaling holds.

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.

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.

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.

Dynamical study of a polydisperse hard-sphere system

KAUST Repository

Nogawa, Tomoaki

2010-08-10

We study the interplay between the fluid-crystal transition and the glass transition of elastic sphere system with polydispersity using nonequilibrium molecular dynamics simulations. It is found that the end point of the crystal-fluid transition line, which corresponds to the critical polydispersity above which the crystal state is unstable, is on the glass transition line. This means that crystal and fluid states at the melting point becomes less distinguishable as polydispersity increases and finally they become identical state, i.e., marginal glass state, at critical polydispersity. © 2010 The American Physical Society.

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.

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.

Chord length distributions between hard disks and spheres in regular, semi-regular, and quasi-random structures

International Nuclear Information System (INIS)

Olson, Gordon L.

2008-01-01

In binary stochastic media in two- and three-dimensions consisting of randomly placed impenetrable disks or spheres, the chord lengths in the background material between disks and spheres closely follow exponential distributions if the disks and spheres occupy less than 10% of the medium. This work demonstrates that for regular spatial structures of disks and spheres, the tails of the chord length distributions (CLDs) follow power laws rather than exponentials. In dilute media, when the disks and spheres are widely spaced, the slope of the power law seems to be independent of the details of the structure. When approaching a close-packed arrangement, the exact placement of the spheres can make a significant difference. When regular structures are perturbed by small random displacements, the CLDs become power laws with steeper slopes. An example CLD from a quasi-random distribution of spheres in clusters shows a modified exponential distribution

Chord length distributions between hard disks and spheres in regular, semi-regular, and quasi-random structures

Energy Technology Data Exchange (ETDEWEB)

Olson, Gordon L. [Computer and Computational Sciences Division (CCS-2), Los Alamos National Laboratory, 5 Foxglove Circle, Madison, WI 53717 (United States)], E-mail: olson99@tds.net

2008-11-15

In binary stochastic media in two- and three-dimensions consisting of randomly placed impenetrable disks or spheres, the chord lengths in the background material between disks and spheres closely follow exponential distributions if the disks and spheres occupy less than 10% of the medium. This work demonstrates that for regular spatial structures of disks and spheres, the tails of the chord length distributions (CLDs) follow power laws rather than exponentials. In dilute media, when the disks and spheres are widely spaced, the slope of the power law seems to be independent of the details of the structure. When approaching a close-packed arrangement, the exact placement of the spheres can make a significant difference. When regular structures are perturbed by small random displacements, the CLDs become power laws with steeper slopes. An example CLD from a quasi-random distribution of spheres in clusters shows a modified exponential distribution.

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.

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...

A General Synthesis Strategy for Hierarchical Porous Metal Oxide Hollow Spheres

Directory of Open Access Journals (Sweden)

Huadong Fu

2015-01-01

Full Text Available The hierarchical porous TiO2 hollow spheres were successfully prepared by using the hydrothermally synthesized colloidal carbon spheres as templates and tetrabutyl titanate as inorganic precursors. The diameter and wall thickness of hollow TiO2 spheres were determined by the hard templates and concentration of tetrabutyl titanate. The particle size, dispersity, homogeneity, and surface state of the carbon spheres can be easily controlled by adjusting the hydrothermal conditions and adding certain amount of the surfactants. The prepared hollow spheres possessed the perfect spherical shape, monodispersity, and hierarchically pore structures, and the further experiment verified that the present approach can be used to prepare other metal oxide hollow spheres, which could be used as catalysis, fuel cells, lithium-air battery, gas sensor, and so on.

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.

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.

Influence of permittivity on gradient force exerted on Mie spheres.

Science.gov (United States)

Chen, Jun; Li, Kaikai; Li, Xiao

2018-04-01

In optical trapping, whether a particle could be stably trapped into the focus region greatly depends on the strength of the gradient force. Individual theoretical study on gradient force exerted on a Mie particle is rare because the mathematical separation of the gradient force and the scattering force in the Mie regime is difficult. Based on the recent forces separation work by Du et al. [Sci. Rep.7, 18042 (2017)SRCEC32045-232210.1038/s41598-017-17874-1], we investigate the influence of permittivity (an important macroscopic physical quantity) on the gradient force exerted on a Mie particle by cooperating numerical calculation using fast Fourier transform and analytical analysis using multipole expansion. It is revealed that gradient forces exerted on small spheres are mainly determined by the electric dipole moment except for certain permittivity with which the real part of polarizability of the electric dipole approaches zero, and gradient forces exerted on larger spheres are complex because of the superposition of the multipole moments. The classification of permittivity corresponding to different varying tendencies of gradient forces exerted on small spheres or larger Mie particles are illustrated. Absorption of particles favors the trapping of small spheres by gradient force, while it is bad for the trapping of larger particles. Moreover, the absolute values of the maximal gradient forces exerted on larger Mie particles decline greatly versus the varied imaginary part of permittivity. This work provides elaborate investigation on the different varying tendencies of gradient forces versus permittivity, which favors more accurate and free optical trapping.

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.)

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

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...

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

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

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.

Soft And Hard Skills of Social Worker

OpenAIRE

HANTOVÁ, Libuše

2011-01-01

The work deals with soft and hard skills relevant to the profession of social worker. The theoretical part at first evaluates and analyzes important soft and hard skills necessary for people working in the field of social work. Then these skills are compared. The practical part illustrates the use of soft and hard skills in practice by means of model scenes and deals with the preferences in three groups of people ? students of social work, social workers and people outside the sphere, namely ...

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)

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 ...

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...

Exact theory of dense amorphous hard spheres in high dimension. II. The high density regime and the Gardner transition.

Science.gov (United States)

Kurchan, Jorge; Parisi, Giorgio; Urbani, Pierfrancesco; Zamponi, Francesco

2013-10-24

We consider the theory of the glass phase and jamming of hard spheres in the large space dimension limit. Building upon the exact expression for the free-energy functional obtained previously, we find that the random first order transition (RFOT) scenario is realized here with two thermodynamic transitions: the usual Kauzmann point associated with entropy crisis and a further transition at higher pressures in which a glassy structure of microstates is developed within each amorphous state. This kind of glass-glass transition into a phase dominating the higher densities was described years ago by Elisabeth Gardner, and may well be a generic feature of RFOT. Microstates that are small excitations of an amorphous matrix-separated by low entropic or energetic barriers-thus emerge naturally, and modify the high pressure (or low temperature) limit of the thermodynamic functions.

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.

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

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.

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.

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.

Fe2O3 hollow sphere nanocomposites for supercapacitor applications

Science.gov (United States)

Zhao, Yu; Wen, Yang; Xu, Bing; Lu, Lu; Ren, Reiming

2018-02-01

Nanomaterials have attracted increasing interest in electrochemical energy storage and conversion. Hollow sphere Fe2O3 nanocomposites were successfully prepared through facile low temperature water-bath method with carbon sphere as hard template. The morphology and microstructure of samples were characterized by X-ray diffraction (XRD) and Scanning electron microscope (SEM), respectively. Through hydrolysis mechanism, using ferric chloride direct hydrolysis, iron hydroxide coated on the surface of carbon sphere, after high temperature calcination can form the hollow spherical iron oxide materials. Electrochemical performances of the hollow sphere Fe2O3 nanocomposites electrodes were investigated by cyclic voltammery (CV) and galvanostatic charge/discharge. The Pure hollow sphere Fe2O3 nanocomposites achieves a specific capacitance of 125 F g-1 at the current density of 85 mA g-1. The results indicate that the uniform dispersion of hollow ball structure can effectively reduce the particle reunion in the process of charging and discharging.

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 .

The power of hard-sphere models: explaining side-chain dihedral angle distributions of Thr and Val.

Science.gov (United States)

Zhou, Alice Qinhua; O'Hern, Corey S; Regan, Lynne

2012-05-16

The energy functions used to predict protein structures typically include both molecular-mechanics and knowledge-based terms. In contrast, our approach is to develop robust physics- and geometry-based methods. Here, we investigate to what extent simple hard-sphere models can be used to predict side-chain conformations. The distributions of the side-chain dihedral angle χ(1) of Val and Thr in proteins of known structure show distinctive features: Val side chains predominantly adopt χ(1) = 180°, whereas Thr side chains typically adopt χ(1) = 60° and 300° (i.e., χ(1) = ±60° or g- and g(+) configurations). Several hypotheses have been proposed to explain these differences, including interresidue steric clashes and hydrogen-bonding interactions. In contrast, we show that the observed side-chain dihedral angle distributions for both Val and Thr can be explained using only local steric interactions in a dipeptide mimetic. Our results emphasize the power of simple physical approaches and their importance for future advances in protein engineering and design. Copyright © 2012 Biophysical Society. Published by Elsevier Inc. All rights reserved.

Excluded-volume effects in the diffusion of hard spheres

KAUST Repository

Bruna, Maria; Chapman, S. Jonathan

2012-01-01

Excluded-volume effects can play an important role in determining transport properties in diffusion of particles. Here, the diffusion of finite-sized hard-core interacting particles in two or three dimensions is considered systematically using

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.

Light Scattering by a Dielectric Sphere: Perspectives on the Mie Resonances

Directory of Open Access Journals (Sweden)

Dimitrios Tzarouchis

2018-01-01

Full Text Available Light scattering by a small spherical particle, a central topic for electromagnetic scattering theory, is here considered. In this short review, some of the basic features of its resonant scattering behavior are covered. First, a general physical picture is described by a full electrodynamic perspective, the Lorenz–Mie theory. The resonant spectrum of a dielectric sphere reveals the existence of two distinctive types of polarization enhancement: the plasmonic and the dielectric resonances. The corresponding electrostatic (Rayleigh picture is analyzed and the polarizability of a homogeneous spherical inclusion is extracted. This description facilitates the identification of the first type of resonance, i.e., the localized surface plasmon (plasmonic resonance, as a function of the permittivity. Moreover, the electrostatic picture is linked with the plasmon hybridization model through the case of a step-inhomogeneous structure, i.e., a core–shell sphere. The connections between the electrostatic and electrodynamic models are reviewed in the small size limit and details on size-induced aspects, such as the dynamic depolarization and the radiation reaction on a small sphere are exposed through the newly introduced Mie–Padé approximative perspective. The applicability of this approximation is further expanded including the second type of resonances, i.e., the dielectric resonances. For this type of resonances, the Mie–Padé approximation reveals the main character of the two different cases of resonances of either magnetic or electric origin. A unified picture is therefore described encompassing both plasmonic and dielectric resonances, and the resonant conditions of all three different types are extracted as functions of the permittivity and the size of the sphere. Lastly, the directional scattering behavior of the first two dielectric resonances is exposed in a simple manner, namely the Kerker conditions for maximum forward and

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

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.

Carbon 1s photoelectron spectroscopy of halomethanes. Effects of electronegativity, hardness, charge distribution, and relaxation

International Nuclear Information System (INIS)

Saethre, L.J.; Borve, K.J.; Thomas, T.D.; Bozek, J.D.; Huttula, M.; Kukk, E.

2004-01-01

Full text: The concept of electronegativity - the ability of an atom (or functional group) to attract electrons to itself - plays an important role in chemistry. A related concept is the hardness, which has been defined to be half the derivative of electronegativity with respect to charge. It is inversely related to polarizibility. A number of quantitative definitions of electronegativity have been given and a number of tables of electronegativity and hardness have been presented. In spite of this extensive activity the quantitative nature of both of these remains elusive. Inner-shell ionization energies reflect both the charge distribution in a molecule (and, hence, the electronegativity of its component atoms) and the polarizibility of the molecule (and, hence, the hardness of the component atoms). It is not surprising, therefore, that the core-ionization energies of a central atom correlate with the electronegativities of the substituents attached to the atom. It has been our goal to use these correlations to obtain a better insight into the nature of electronegativity and to develop a method for assigning group electronegativities on the basis of core-ionization energies. Carbon 1s ionization energies have been measured for 12 halomethanes. These together with earlier measurements provide 27 compounds for investigating the relationship between core-ionization energies and the electronegativity and hardness of the halogens. The ionization energies correlate nearly linearly with the sum of the electronegativities of the halogens attached to the central carbon. Both electronegativity and hardness play important roles in determining the ionization energy, and it is found that the linear relationship between ionization energy and electronegativity arises from an interplay of the electronegativity and hardness of the halogens and the length and ionicity of the carbon-halogen bond

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.

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

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.

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.

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.

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)

Structure and dynamics of concentrated dispersions of polystyrene latex spheres in glycerol: Static and dynamic x-ray scattering

International Nuclear Information System (INIS)

Lumma, D.; Lurio, L. B.; Borthwick, M. A.; Falus, P.; Mochrie, S. G. J.

2000-01-01

X-ray photon correlation spectroscopy and small-angle x-ray scattering measurements are applied to characterize the dynamics and structure of concentrated suspensions of charge-stabilized polystyrene latex spheres dispersed in glycerol, for volume fractions between 2.7% and 52%. The static structures of the suspensions show essentially hard-sphere behavior. The short-time dynamics shows good agreement with predictions for the wave-vector-dependent collective diffusion coefficient, which are based on a hard-sphere model [C. W. J. Beenakker and P. Mazur, Physica A 126, 349 (1984)]. However, the intermediate scattering function is found to violate a scaling behavior found previously for a sterically stabilized hard-sphere suspension [P. N. Segre and P. N. Pusey, Phys. Rev. Lett. 77, 771 (1996)]. Our measurements are parametrized in terms of a viscoelastic model for the intermediate scattering function [W. Hess and R. Klein, Adv. Phys. 32, 173 (1983)]. Within this framework, two relaxation modes are predicted to contribute to the decay of the dynamic structure factor, with mode amplitudes depending on both wave vector and volume fraction. Our measurements indicate that, for particle volume fractions smaller than about 0.30, the intermediate scattering function is well described in terms of single-exponential decays, whereas a double-mode structure becomes apparent for more concentrated systems

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...

The sphere-PAC fuel code 'SPHERE-3'

International Nuclear Information System (INIS)

Wallin, H.

2000-01-01

Sphere-PAC fuel is an advanced nuclear fuel, in which the cladding tube is filled with small fuel spheres instead of the more usual fuel pellets. At PSI, the irradiation behaviour of sphere-PAC fuel is calculated using the computer code SPHERE-3. The paper describes the present status of the SPHERE-3 code, and some results of the qualification process against experimental data. (author)

The sphere-pac fuel code 'SPHERE-3'

International Nuclear Information System (INIS)

Wallin, H.; Nordstroem, L.A.; Hellwig, C.

2001-01-01

Sphere-pac fuel is an advanced nuclear fuel, in which the cladding tube is filled with small fuel spheres instead of the more usual fuel pellets. At PSI, the irradiation behaviour of sphere-pac fuel is calculated using the computer code SPHERE-3. The paper describes the present status of the SPHERE-3 code, and some results of the qualification process against experimental data. (author)

Polydispersity effect on solid-fluid transition in hard sphere systems

KAUST Repository

Nogawa, T.; Watanabe, H.; Ito, N.

2010-01-01

The solid-fluid transition of the hard elastic particle system with size polydispersity is studied by molecular dynamics simulations. Using nonequilibrium relaxation from the mixed initial condition we determines the melting point where the first

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...

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

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

Emerging quasi-0D states at vanishing total entropy of the 1D hard sphere system: A coarse-grained similarity to the car parking problem

Science.gov (United States)

Frusawa, Hiroshi

2014-05-01

A coarse-grained system of one-dimensional (1D) hard spheres (HSs) is created using the Delaunay tessellation, which enables one to define the quasi-0D state. It is found from comparing the quasi-0D and 1D free energy densities that a frozen state due to the emergence of quasi-0D HSs is thermodynamically more favorable than fluidity with a large-scale heterogeneity above crossover volume fraction of ϕc=e/(1+e)=0.731⋯ , at which the total entropy of the 1D state vanishes. The Delaunay-based lattice mapping further provides a similarity between the dense HS system above ϕc and the jamming limit in the car parking problem.

Emerging quasi-0D states at vanishing total entropy of the 1D hard sphere system: A coarse-grained similarity to the car parking problem

International Nuclear Information System (INIS)

Frusawa, Hiroshi

2014-01-01

A coarse-grained system of one-dimensional (1D) hard spheres (HSs) is created using the Delaunay tessellation, which enables one to define the quasi-0D state. It is found from comparing the quasi-0D and 1D free energy densities that a frozen state due to the emergence of quasi-0D HSs is thermodynamically more favorable than fluidity with a large-scale heterogeneity above crossover volume fraction of ϕ c =e/(1+e)=0.731⋯ , at which the total entropy of the 1D state vanishes. The Delaunay-based lattice mapping further provides a similarity between the dense HS system above ϕ c and the jamming limit in the car parking problem.

Phase behaviour of charged colloidal sphere dispersions with added polymer chains

International Nuclear Information System (INIS)

Fortini, Andrea; Dijkstra, Marjolein; Tuinier, Remco

2005-01-01

We study the stability of mixtures of highly screened repulsive charged spheres and non-adsorbing ideal polymer chains in a common solvent using free volume theory. The effective interaction between charged colloids in an aqueous salt solution is described by a screened Coulomb pair potential, which supplements the pure hard-sphere interaction. The ideal polymer chains are treated as spheres that are excluded from the colloids by a hard-core interaction, whereas the interaction between two ideal chains is set to zero. In addition, we investigate the phase behaviour of charged colloid-polymer mixtures in computer simulations, using the two-body (Asakura-Oosawa pair potential) approximation to the effective one-component Hamiltonian of the charged colloids. Both our results obtained from simulations and from free volume theory show similar trends. We find that the screened Coulomb repulsion counteracts the effect of the effective polymer-mediated attraction. For mixtures of small polymers and relatively large charged colloidal spheres, the fluid-crystal transition shifts to significantly larger polymer concentrations with increasing range of the screened Coulomb repulsion. For relatively large polymers, the effect of the screened Coulomb repulsion is weaker. The resulting fluid-fluid binodal is only slightly shifted towards larger polymer concentrations upon increasing the range of the screened Coulomb repulsion. In conclusion, our results show that the miscibility of dispersions containing charged colloids and neutral non-adsorbing polymers increases upon increasing the range of the screened Coulomb repulsion, or upon lowering the salt concentration, especially when the polymers are small compared to the colloids

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.)

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.

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

Characterization of maximally random jammed sphere packings. III. Transport and electromagnetic properties via correlation functions

Science.gov (United States)

Klatt, Michael A.; Torquato, Salvatore

2018-01-01

In the first two papers of this series, we characterized the structure of maximally random jammed (MRJ) sphere packings across length scales by computing a variety of different correlation functions, spectral functions, hole probabilities, and local density fluctuations. From the remarkable structural features of the MRJ packings, especially its disordered hyperuniformity, exceptional physical properties can be expected. Here we employ these structural descriptors to estimate effective transport and electromagnetic properties via rigorous bounds, exact expansions, and accurate analytical approximation formulas. These property formulas include interfacial bounds as well as universal scaling laws for the mean survival time and the fluid permeability. We also estimate the principal relaxation time associated with Brownian motion among perfectly absorbing traps. For the propagation of electromagnetic waves in the long-wavelength limit, we show that a dispersion of dielectric MRJ spheres within a matrix of another dielectric material forms, to a very good approximation, a dissipationless disordered and isotropic two-phase medium for any phase dielectric contrast ratio. We compare the effective properties of the MRJ sphere packings to those of overlapping spheres, equilibrium hard-sphere packings, and lattices of hard spheres. Moreover, we generalize results to micro- and macroscopically anisotropic packings of spheroids with tensorial effective properties. The analytic bounds predict the qualitative trend in the physical properties associated with these structures, which provides guidance to more time-consuming simulations and experiments. They especially provide impetus for experiments to design materials with unique bulk properties resulting from hyperuniformity, including structural-color and color-sensing applications.

Electronic basis of hardness and phase transformations (covalent crystals)

International Nuclear Information System (INIS)

Gilman, J J

2008-01-01

Several electronic parameters measure the stabilities of covalent crystals, including minimum energy band-gap densities, inverse polarizabilities, plasma frequencies, transverse vibrational frequencies and elastic shear moduli. Convenient is the band-gap density (energy/volume; called the 'bond modulus'). For a given bonding type, the indentation hardness is proportional to the bond modulus. Examples are the group IV elements, III-V compounds; and II-VI compounds. The motion of dislocation kinks requires the excitation of bonding electrons into anti-bonding states. The bond modulus measures this together with the work done by the applied stress when a kink moves. In addition to hardness, the bond modulus measures the compressive strain (pressure) needed to transform an ambient structure into a more dense structure. Activation of such transformations also requires the excitation of bonding electrons into anti-bonding states together with the work done by the compressive stress

Visualization of Natural Convection Heat Transfer on a Single Sphere using the Electroplating System

Energy Technology Data Exchange (ETDEWEB)

Lee, Dong Young; Chung, Bum Jin [Kyunghee University, Yongin (Korea, Republic of)

2016-05-15

The natural convective flows on outer sphere rise along surface. At top of sphere, the flows are lifted-up plume shape. For laminar flows, the local heat transfer shows maximum at the bottom of sphere and a monotonic decreases as flows approached to the top. The laminar natural convection heat transfer on a single sphere has been studied experimentally and numerically by several researchers. However, relatively less study has been performed for turbulent flows as it requires large facilities to achieve high Rayleigh numbers. The flows, which occur transition, is hard to experiment because of unstable. This study tried measurement of heat transfer and visualization external natural convection on a single sphere. The basic idea is that the plating patterns of copper on the sphere in mass transfer system will reveal the amount of heat transfer according to angular distance from the bottom. This study simulated natural convection on a single sphere and performed a mass transfer experiment using heat and mass transfer analogy concept. For visualization experiment, streak form plating pattern was observed. In this case, it seems that turbulence sets on the top of sphere and increases local heat transfer.

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.

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

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

Elasto-plastic impact of hemispherical shell impacting on hard rigid sphere

Science.gov (United States)

Raftopoulos, D. D.; Spicer, A. L.

1976-01-01

An analysis of plastic stress waves for cylindrical metallic projectile in impact is extended to an analysis of a hemispherical shell suffereing plastic deformation during the process of impact. It is assumed that the hemispherical shell with a prescribed launch velocity impinges a fixed rigid sphere of diameter equal to the internal diameter of the shell. The dynamic biaxial state of stress present in the shell during deformation is investigated. The analysis is valuable for studying the state of stress during large plastic deformation of a hemispherical shell.

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

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.

Controllable Electrochemical Activities by Oxidative Treatment toward Inner-Sphere Redox Systems at N-Doped Hydrogenated Amorphous Carbon Films

Directory of Open Access Journals (Sweden)

Yoriko Tanaka

2012-01-01

Full Text Available The electrochemical activity of the surface of Nitrogen-doped hydrogenated amorphous carbon thin films (a-CNH, N-doped DLC toward the inner sphere redox species is controllable by modifying the surface termination. At the oxygen plasma treated N-doped DLC surface (O-DLC, the surface functional groups containing carbon doubly bonded to oxygen (C=O, which improves adsorption of polar molecules, were generated. By oxidative treatment, the electron-transfer rate for dopamine (DA positively charged inner-sphere redox analyte could be improved at the N-doped DLC surface. For redox reaction of 2,4-dichlorophenol, which induces an inevitable fouling of the anode surface by forming passivating films, the DLC surfaces exhibited remarkably higher stability and reproducibility of the electrode performance. This is due to the electrochemical decomposition of the passive films without the interference of oxygen evolution by applying higher potential. The N-doped DLC film can offer benefits as the polarizable electrode surface with the higher reactivity and higher stability toward inner-sphere redox species. By making use of these controllable electrochemical reactivity at the O-DLC surface, the selective detection of DA in the mixed solution of DA and uric acid could be achieved.

Computer simulations of a rough sphere fluid

International Nuclear Information System (INIS)

Lyklema, J.W.

1978-01-01

A computer simulation is described on rough hard spheres with a continuously variable roughness parameter, including the limits of smooth and completely rough spheres. A system of 500 particles is simulated with a homogeneous mass distribution at 8 different densities and for 5 different values of the roughness parameter. For these 40 physically different situations the intermediate scattering function for 6 values of the wave number, the orientational correlation functions and the velocity autocorrelation functions have been calculated. A comparison has been made with a neutron scattering experiment on neopentane and agreement was good for an intermediate value of the roughness parameter. Some often made approximations in neutron scattering experiments are also checked. The influence of the variable roughness parameter on the correlation functions has been investigated and three simple stochastic models studied to describe the orientational correlation function which shows the most pronounced dependence on the roughness. (Auth.)

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.

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

Transport coefficients of hard-sphere mixtures: Theory and Monte Carlo molecular-dynamics calculations for an isotopic mixture

International Nuclear Information System (INIS)

Erpenbeck, J.J.

1989-01-01

The thermal transport properties of mixtures can be formulated in a number of ways, depending on the choice of driving forces for the transport of heat and matter, without violating the Onsager conditions. Here we treat transport in mixtures based on the driving forces -del ln T and -T del(μ/sub a//T), with T the temperature and μ/sub a/ the specific chemical potential, to obtain the Green-Kubo expressions and the Enskog theory for the corresponding transport coefficients which seem most amenable to molecular-dynamics evaluation. The transport properties of a hard-sphere mixture (mass ratio of 0.1, diameter ratio of 1.0, at a volume of three times close-packed volume), calculated by a Monte Carlo, molecular-dynamics method based on the Green-Kubo formulas, are compared with the predictions of the Enskog theory. The long-time behavior of the Green-Kubo time-correlation functions for shear viscosity, thermal conductivity, thermal diffusion, and mutual diffusion are found to be in good agreement with the predictions of mode-coupling theory. Except for viscosity, the contribution of the long-time tails to the transport coefficients is found to be significant. We obtain values, relative to Enskog, of 1.016 +- 0.007 for shear viscosity, 1.218 +- 0.009 for thermal conductivity, 1.267 +- 0.026 for thermal diffusion, and 1.117 +- 0.008 for mutual diffusion

Structural relaxation of polydisperse hard spheres: comparison of the mode-coupling theory to a Langevin dynamics simulation.

Science.gov (United States)

Weysser, F; Puertas, A M; Fuchs, M; Voigtmann, Th

2010-07-01

We analyze the slow glassy structural relaxation as measured through collective and tagged-particle density correlation functions obtained from Brownian dynamics simulations for a polydisperse system of quasi-hard spheres in the framework of the mode-coupling theory (MCT) of the glass transition. Asymptotic analyses show good agreement for the collective dynamics when polydispersity effects are taken into account in a multicomponent calculation, but qualitative disagreement at small q when the system is treated as effectively monodisperse. The origin of the different small-q behavior is attributed to the interplay between interdiffusion processes and structural relaxation. Numerical solutions of the MCT equations are obtained taking properly binned partial static structure factors from the simulations as input. Accounting for a shift in the critical density, the collective density correlation functions are well described by the theory at all densities investigated in the simulations, with quantitative agreement best around the maxima of the static structure factor and worst around its minima. A parameter-free comparison of the tagged-particle dynamics however reveals large quantitative errors for small wave numbers that are connected to the well-known decoupling of self-diffusion from structural relaxation and to dynamical heterogeneities. While deviations from MCT behavior are clearly seen in the tagged-particle quantities for densities close to and on the liquid side of the MCT glass transition, no such deviations are seen in the collective dynamics.

Multi-template synthesis of hierarchically porous carbon spheres with potential application in supercapacitors

NARCIS (Netherlands)

Zhou, Weizheng; Lin, Zhixing; Tong, Gangsheng; Stoyanov, Simeon D.; Yan, Deyue; Mai, Yiyong; Zhu, Xinyuan

2016-01-01

A new and simple multi-template approach towards hierarchical porous carbon (HPC) materials was reported. HPC spheres were prepared by using hierarchical silica capsules (HSCs) as the hard template and triblock copolymer Pluronic P123 as the soft template. Three types of pores were tunably

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)

The sphere-PAC fuel code 'SPHERE-3'

Energy Technology Data Exchange (ETDEWEB)

Wallin, H

2000-07-01

Sphere-PAC fuel is an advanced nuclear fuel, in which the cladding tube is filled with small fuel spheres instead of the more usual fuel pellets. At PSI, the irradiation behaviour of sphere-PAC fuel is calculated using the computer code SPHERE-3. The paper describes the present status of the SPHERE-3 code, and some results of the qualification process against experimental data. (author)

Multiple and dependent scattering by densely packed discrete spheres: Comparison of radiative transfer and Maxwell theory

International Nuclear Information System (INIS)

Ma, L.X.; Tan, J.Y.; Zhao, J.M.; Wang, F.Q.; Wang, C.A.

2017-01-01

The radiative transfer equation (RTE) has been widely used to deal with multiple scattering of light by sparsely and randomly distributed discrete particles. However, for densely packed particles, the RTE becomes questionable due to strong dependent scattering effects. This paper examines the accuracy of RTE by comparing with the exact electromagnetic theory. For an imaginary spherical volume filled with randomly distributed, densely packed spheres, the RTE is solved by the Monte Carlo method combined with the Percus–Yevick hard model to consider the dependent scattering effect, while the electromagnetic calculation is based on the multi-sphere superposition T-matrix method. The Mueller matrix elements of the system with different size parameters and volume fractions of spheres are obtained using both methods. The results verify that the RTE fails to deal with the systems with a high-volume fraction due to the dependent scattering effects. Apart from the effects of forward interference scattering and coherent backscattering, the Percus–Yevick hard sphere model shows good accuracy in accounting for the far-field interference effects for medium or smaller size parameters (up to 6.964 in this study). For densely packed discrete spheres with large size parameters (equals 13.928 in this study), the improvement of dependent scattering correction tends to deteriorate. The observations indicate that caution must be taken when using RTE in dealing with the radiative transfer in dense discrete random media even though the dependent scattering correction is applied. - Highlights: • The Muller matrix of randomly distributed, densely packed spheres are investigated. • The effects of multiple scattering and dependent scattering are analyzed. • The accuracy of radiative transfer theory for densely packed spheres is discussed. • Dependent scattering correction takes effect at medium size parameter or smaller. • Performance of dependent scattering correction

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.

Equilibrium and nonequilibrium dynamics of soft sphere fluids.

Science.gov (United States)

Ding, Yajun; Mittal, Jeetain

2015-07-14

We use computer simulations to test the freezing-point scaling relationship between equilibrium transport coefficients (self-diffusivity, viscosity) and thermodynamic parameters for soft sphere fluids. The fluid particles interact via the inverse-power potential (IPP), and the particle softness is changed by modifying the exponent of the distance-dependent potential term. In the case of IPP fluids, density and temperature are not independent variables and can be combined to obtain a coupling parameter to define the thermodynamic state of the system. We find that the rescaled coupling parameter, based on its value at the freezing point, can approximately collapse the diffusivity and viscosity data for IPP fluids over a wide range of particle softness. Even though the collapse is far from perfect, the freezing-point scaling relationship provides a convenient and effective way to compare the structure and dynamics of fluid systems with different particle softness. We further show that an alternate scaling relationship based on two-body excess entropy can provide an almost perfect collapse of the diffusivity and viscosity data below the freezing transition. Next, we perform nonequilibrium molecular dynamics simulations to calculate the shear-dependent viscosity and to identify the distinct role of particle softness in underlying structural changes associated with rheological properties. Qualitatively, we find a similar shear-thinning behavior for IPP fluids with different particle softness, though softer particles exhibit stronger shear-thinning tendency. By investigating the distance and angle-dependent pair correlation functions in these systems, we find different structural features in the case of IPP fluids with hard-sphere like and softer particle interactions. Interestingly, shear-thinning in hard-sphere like fluids is accompanied by enhanced translational order, whereas softer fluids exhibit loss of order with shear. Our results provide a systematic evaluation

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.

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....

Excluded-volume effects in the diffusion of hard spheres

KAUST Repository

Bruna, Maria

2012-01-03

Excluded-volume effects can play an important role in determining transport properties in diffusion of particles. Here, the diffusion of finite-sized hard-core interacting particles in two or three dimensions is considered systematically using the method of matched asymptotic expansions. The result is a nonlinear diffusion equation for the one-particle distribution function, with excluded-volume effects enhancing the overall collective diffusion rate. An expression for the effective (collective) diffusion coefficient is obtained. Stochastic simulations of the full particle system are shown to compare well with the solution of this equation for two examples. © 2012 American Physical Society.

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.

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.

Density anomaly of charged hard spheres of different diameters in a mixture with core-softened model solvent. Monte Carlo simulation results

Directory of Open Access Journals (Sweden)

B. Hribar-Lee

2013-01-01

Full Text Available Very recently the effect of equisized charged hard sphere solutes in a mixture with core-softened fluid model on the structural and thermodynamic anomalies of the system has been explored in detail by using Monte Carlo simulations and integral equations theory (J. Chem. Phys., Vol. 137, 244502 (2012. Our objective of the present short work is to complement this study by considering univalent ions of unequal diameters in a mixture with the same soft-core fluid model. Specifically, we are interested in the analysis of changes of the temperature of maximum density (TMD lines with ion concentration for three model salt solutes, namely sodium chloride, potassium chloride and rubidium chloride models. We resort to Monte Carlo simulations for this purpose. Our discussion also involves the dependences of the pair contribution to excess entropy and of constant volume heat capacity on the temperature of maximum density line. Some examples of the microscopic structure of mixtures in question in terms of pair distributions functions are given in addition.

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.

Sampling from a polytope and hard-disk Monte Carlo

International Nuclear Information System (INIS)

Kapfer, Sebastian C; Krauth, Werner

2013-01-01

The hard-disk problem, the statics and the dynamics of equal two-dimensional hard spheres in a periodic box, has had a profound influence on statistical and computational physics. Markov-chain Monte Carlo and molecular dynamics were first discussed for this model. Here we reformulate hard-disk Monte Carlo algorithms in terms of another classic problem, namely the sampling from a polytope. Local Markov-chain Monte Carlo, as proposed by Metropolis et al. in 1953, appears as a sequence of random walks in high-dimensional polytopes, while the moves of the more powerful event-chain algorithm correspond to molecular dynamics evolution. We determine the convergence properties of Monte Carlo methods in a special invariant polytope associated with hard-disk configurations, and the implications for convergence of hard-disk sampling. Finally, we discuss parallelization strategies for event-chain Monte Carlo and present results for a multicore implementation

Towards an analytical theory for charged hard spheres

Directory of Open Access Journals (Sweden)

L.Blum

2007-09-01

Full Text Available Ion mixtures require an exclusion core to avoid collapse. The Debye Hueckel (DH theory, where ions are point charges, is accurate only in the limit of infinite dilution. The mean spherical approximation (MSA is the embedding of hard cores into DH, and is valid for higher densities. The properties of any ionic mixture can be represented by the single screening parameter Γ which for the equal ionic size restricted model is obtained from the Debye parameter κ. This Γ representation, the binding mean spherical approximation (BIMSA, is also valid for complex/associating systems, such as the general n-polyelectrolytes. The BIMSA is the only theory that satisfies the infinite dilution limit of the DH theory for any chain length. Furthermore, the contact pair distribution function calculated from our theory agrees with the Monte Carlo of Bresmeea. (Phys. Rev. E, 1995, 51, 289.

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

Molecular dynamics simulation of a piston driven shock wave in a hard sphere gas. Final Contractor ReportPh.D. Thesis

Science.gov (United States)

Woo, Myeung-Jouh; Greber, Isaac

1995-01-01

Molecular dynamics simulation is used to study the piston driven shock wave at Mach 1.5, 3, and 10. A shock tube, whose shape is a circular cylinder, is filled with hard sphere molecules having a Maxwellian thermal velocity distribution and zero mean velocity. The piston moves and a shock wave is generated. All collisions are specular, including those between the molecules and the computational boundaries, so that the shock development is entirely causal, with no imposed statistics. The structure of the generated shock is examined in detail, and the wave speed; profiles of density, velocity, and temperature; and shock thickness are determined. The results are compared with published results of other methods, especially the direct simulation Monte-Carlo method. Property profiles are similar to those generated by direct simulation Monte-Carlo method. The shock wave thicknesses are smaller than the direct simulation Monte-Carlo results, but larger than those of the other methods. Simulation of a shock wave, which is one-dimensional, is a severe test of the molecular dynamics method, which is always three-dimensional. A major challenge of the thesis is to examine the capability of the molecular dynamics methods by choosing a difficult task.

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

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.)

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

Polydispersity effect on solid-fluid transition in hard sphere systems

KAUST Repository

Nogawa, T.

2010-02-01

The solid-fluid transition of the hard elastic particle system with size polydispersity is studied by molecular dynamics simulations. Using nonequilibrium relaxation from the mixed initial condition we determines the melting point where the first order transition between the solid, fcc crystal, and fluid states occurs. It is found that the density gap between the bistable states decreases with increasing the strength of the polydispersity and continuously approaches to zero at the critical point. © 2010.

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

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.

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

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.

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

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.

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

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

Physico-chemical and mechanical modifications of polyethylene and polypropylene by ion implantation, micro-wave plasma, electron beam radiation and gamma ray irradiation; Modifications physico-chimiques et mecaniques du polyethylene et du polypropylene par implantation ionique, plasma micro-ondes, bombardement d`electrons et irradiation gamma

Energy Technology Data Exchange (ETDEWEB)

Liao, J D

1995-03-29

A polyolefin surface becomes wettable when treated by micro-wave plasma or low-dose nitrogen ion implantation. A short time argon plasma treatment is sufficient to obtain polarizable peroxides on a polyolefin. X-ray photoelectron spectroscopy analyses, paramagnetic electronic resonance analyses, peroxides decomposition, wettability measurements and infrared active spectra analyses have shown that oxidized structures obtained from different treatment techniques play an important role in the interpretation of surface chemical properties of the polymer. Micro-wave plasma treatment, and in particular argon plasma treatment, yields more polarizable groups than ion implantation and is interesting for grafting. Hardness and elasticity modulus, measured by nano-indentation on a polyolefin, increase with an appropriate ion implantation dose. A 1.4 x 10{sup 17} ions.cm{sup -2} dose can multiply by 15 the hardness of high molecular weight polyethylene, and by 7 the elasticity modulus for a 30 nm depth. The viscous-plastic to quasi-elastic transition is shown. The thickness of the modified layer is over 300 nm. The study of friction between a metal sphere and a polyethylene cupula shows that ion implantation in the polymer creates a reticulated hard and elastic layer which improves its mechanical properties and reduces the erosion rate. Surface treatments on polymers used as biomaterials allow to adapt the surface properties to specific applications. 107 refs., 66 figs., 19 tabs., 4 annexes.

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.

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

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.

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

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

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.

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%.

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

Propagation of Polarization Modulated Beams Through a Turbulent Atmosphere

Science.gov (United States)

2014-11-24

1. INTRODUCTION A medium’s susceptibility, hence the refractive index, the polarizability and the...frequencies. (3) Molecular polarizability is also frequency dependent. Electronic polarizability is present in all molecules and has a response time...representation: � . Trajectories on the Poincaré sphere the Krypton laser at λ = 647 nm, and the Argon laser at λ = (1) 457; (2) 476; and (3) 488

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.

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.

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

Falling-sphere radioactive viscometry

International Nuclear Information System (INIS)

Souza, R. de.

1987-01-01

In this work the falling sphere viscometric method was studies experimentally using a sphere tagged with 198 Au radiosotopo, the objective being the demosntration of the advantages of this technique in relation to the traditional method. The utilisation of the falling radioactive sphere permits the point-point monitoring of sphere position as a function of count rate. The fall tube wall and end effects were determined by this technique. Tests were performed with spheres of different diameters in four tubes. The application of this technique demosntrated the wall and end effects in sphere speed. The case of sphere fall in the steady slow regime allowed the determination of the terminal velocity, showing the increase of botton end effect as the sphere approaches the tube base. In the case the transient slow regime, the sphere was initially in a state of respose near the top surface. The data obtained show the influence of the free surface and wall on the sphere acceleration. These experimental data were applied to the Basset equation on order to verify the behaviour of the terms in this equation. (author) [pt

Facile Synthesis of Micron-Sized Hollow Silver Spheres as Substrates for Surface-Enhanced Raman Scattering

Directory of Open Access Journals (Sweden)

Lixin Xia

2014-01-01

Full Text Available A well-designed type of micron-sized hollow silver sphere was successfully synthesized by a simple hard-template method to be used as substrates for surface-enhanced Raman scattering. 4 Å molecular sieves were employed as a removable solid template. [Ag(NH32]+ was absorbed as the precursor on the surface of the molecular sieve. Formaldehyde was selected as a reducing agent to reduce [Ag(NH32]+, resulting in the formation of a micron-sized silver shell on the surface of the 4 Å molecular sieves. The micron-sized hollow silver spheres were obtained by removing the molecular sieve template. SEM and XRD were used to characterize the structure of the micron-sized hollow silver spheres. The as-prepared micro-silver spheres exhibited robust SERS activity in the presence of adsorbed 4-mercaptobenzoic acid (4-MBA with excitation at 632.8 nm, and the enhancement factor reached ~1.5 × 106. This synthetic process represents a promising method for preparing various hollow metal nanoparticles.

VMware vSphere PowerCLI Reference Automating vSphere Administration

CERN Document Server

Dekens, Luc; Sizemore, Glenn; van Lieshout, Arnim; Medd, Jonathan

2011-01-01

Your One-Stop Reference for VMware vSphere Automation If you manage vSphere in a Windows environment, automating routine tasks can save you time and increase efficiency. VMware vSphere PowerCLI is a set of pre-built commands based on Windows PowerShell that is designed to help you automate vSphere processes involving virtual machines, datacenters, storage, networks, and more. This detailed guide-using a practical, task-based approach and real-world examples-shows you how to get the most out of PowerCLI's handy cmdlets. Learn how to: Automate vCenter Server and ESX/ESX(i) Server deployment and

Van der Waals coefficients beyond the classical shell model

Energy Technology Data Exchange (ETDEWEB)

Tao, Jianmin, E-mail: jianmint@sas.upenn.edu [Department of Chemistry, University of Pennsylvania, Philadelphia, Pennsylvania 19104-6323 (United States); Fang, Yuan; Hao, Pan [Department of Physics and Engineering Physics, Tulane University, New Orleans, Louisiana 70118 (United States); Scuseria, G. E. [Department of Chemistry and Department of Physics and Astronomy, Rice University, Houston, Texas 77251-1892, USA and Department of Chemistry, Faculty of Science, King Abdulaziz University, Jeddah 21589 (Saudi Arabia); Ruzsinszky, Adrienn; Perdew, John P. [Department of Physics, Temple University, Philadelphia, Pennsylvania 19122 (United States)

2015-01-14

Van der Waals (vdW) coefficients can be accurately generated and understood by modelling the dynamic multipole polarizability of each interacting object. Accurate static polarizabilities are the key to accurate dynamic polarizabilities and vdW coefficients. In this work, we present and study in detail a hollow-sphere model for the dynamic multipole polarizability proposed recently by two of the present authors (JT and JPP) to simulate the vdW coefficients for inhomogeneous systems that allow for a cavity. The inputs to this model are the accurate static multipole polarizabilities and the electron density. A simplification of the full hollow-sphere model, the single-frequency approximation (SFA), circumvents the need for a detailed electron density and for a double numerical integration over space. We find that the hollow-sphere model in SFA is not only accurate for nanoclusters and cage molecules (e.g., fullerenes) but also yields vdW coefficients among atoms, fullerenes, and small clusters in good agreement with expensive time-dependent density functional calculations. However, the classical shell model (CSM), which inputs the static dipole polarizabilities and estimates the static higher-order multipole polarizabilities therefrom, is accurate for the higher-order vdW coefficients only when the interacting objects are large. For the lowest-order vdW coefficient C{sub 6}, SFA and CSM are exactly the same. The higher-order (C{sub 8} and C{sub 10}) terms of the vdW expansion can be almost as important as the C{sub 6} term in molecular crystals. Application to a variety of clusters shows that there is strong non-additivity of the long-range vdW interactions between nanoclusters.

Impact velocity vs. target hardness relationships for equivalent response of cask structures

International Nuclear Information System (INIS)

Chen, T.F.; Chen, J.C.; Witte, M.C.; Fischer, L.E.

1993-01-01

In this paper, impact velocity vs. target hardness relationships for cask structures are reviewed. The relationships are based on equivalent cask responses in terms of equal deceleration or similar cask damages. By examining several past cask or container tests as well as some analytical results, some conclusions can be drawn about the relationship between target hardness and equivalent impact velocities. This relationship clearly shows that the cask response to impact is cask-dependent and that the rigid sphere impact model results in an unconservative estimate of equivalent velocity

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.

Standard hardness conversion tables for metals relationship among brinell hardness, vickers hardness, rockwell hardness, superficial hardness, knoop hardness, and scleroscope hardness

CERN Document Server

American Society for Testing and Materials. Philadelphia

2007-01-01

1.1 Conversion Table 1 presents data in the Rockwell C hardness range on the relationship among Brinell hardness, Vickers hardness, Rockwell hardness, Rockwell superficial hardness, Knoop hardness, and Scleroscope hardness of non-austenitic steels including carbon, alloy, and tool steels in the as-forged, annealed, normalized, and quenched and tempered conditions provided that they are homogeneous. 1.2 Conversion Table 2 presents data in the Rockwell B hardness range on the relationship among Brinell hardness, Vickers hardness, Rockwell hardness, Rockwell superficial hardness, Knoop hardness, and Scleroscope hardness of non-austenitic steels including carbon, alloy, and tool steels in the as-forged, annealed, normalized, and quenched and tempered conditions provided that they are homogeneous. 1.3 Conversion Table 3 presents data on the relationship among Brinell hardness, Vickers hardness, Rockwell hardness, Rockwell superficial hardness, and Knoop hardness of nickel and high-nickel alloys (nickel content o...

Inner-sphere and outer-sphere complexes of yttrium(III), lanthanum (III), neodymium(III), terbium(III) and thulium(III) with halide ions in N,N-dimethylformamide

International Nuclear Information System (INIS)

Takahashi, Ryouta; Ishiguro, Shin-ichi

1991-01-01

The formation of chloro, bromo and iodo complexes of yttrium(III), and bromo and iodo complexes of lanthanum(III), neodymium(III), terbium(III) and thulium(III) has been studied by precise titration calorimetry in N,N-dimethylformamide (DMF) at 25 o C. The formation of [YCl] 2+ , [YCl 2 ] + , [YCl 3 ] and [YCl 4 ] - , and [MBr] 2+ and [MBr 2 ] + (M = Y, La, Nd, Tb, Tm) was revealed, and their formation constants, enthalpies and entropies were determined. It is found that the formation enthalpies change in the sequence ΔH o (Cl) > ΔH o (l), which is unusual for hard metal (III) ions. This implies that, unlike the chloride ion, the bromide ion forms outer-sphere complexes with the lanthanide(III) and yttrium(III) ions in DMF. Evidence for either an inner- or outer-sphere complex was obtained from 89 Y NMR spectra for Y(ClO 4 ) 3 , YCl 3 and YBr 3 DMF solutions at room temperature. (author)

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.

Nuclear reactor using fuel sphere for combustion and fuel spheres for breeding

International Nuclear Information System (INIS)

Yamashita, Kiyonobu.

1995-01-01

The present invention concerns a pebble bed-type reactor which can efficiently convert parent nuclides to fission nuclides. Fuel spheres for combustion having fission nuclides as main fuels, and fuel spheres for breeding having parent nuclides as main fuels are used separately, in the pebble bed-type reactor. According to the present invention, fuel spheres for breeding can be stayed in a reactor core for a long period of time, so that parent nuclides can be sufficiently converted into fission nuclides. In addition, since fuel spheres for breeding are loaded repeatedly, the amount thereof to be used is reduced. Therefore, the amount of the fuel spheres for breeding is small even when they are re-processed. On the other hand, since the content of the fission nuclides in the fuel spheres for breeding is not great, they can be put to final storage. This is attributable that although the fuel spheres for breeding contain fission nuclides generated by conversion, the fission nuclides are annihilated by nuclear fission reactions at the same time with the generation thereof. (I.S.)

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

Graphs with Eulerian unit spheres

OpenAIRE

Knill, Oliver

2015-01-01

d-spheres in graph theory are inductively defined as graphs for which all unit spheres S(x) are (d-1)-spheres and that the removal of one vertex renders the graph contractible. Eulerian d-spheres are geometric d-spheres which are d+1 colorable. We prove here that G is an Eulerian sphere if and only if the degrees of all the (d-2)-dimensional sub-simplices in G are even. This generalizes a Kempe-Heawood result for d=2 and is work related to the conjecture that all d-spheres have chromatic numb...

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.

Acidity of first- and second-row hydrides: Effects of electronegativity and hardness

International Nuclear Information System (INIS)

De Proft, F.; Langenaeker, W.; Geerlings, P.

1995-01-01

A study is made on the influence of the electronegativity and hardness of a group X on the gas-phase acidities of the first- and second-row hydrides HX. It is shown that these two density functional theory (DFT)-based global properties are sufficient for the correct description of the gas-phase acidity sequences, the group hardness being the more important factor and describing the influence of polarizability effects in the charged forms of the acid-base equilibrium. Various calculated properties effects in the charged forms of the acid-base equilibrium. Various calculated properties of the traditional quantum chemical type (Mulliken charges and the MEP) and DFT-based (local softness), associated with the neutral form of the acid, were found to contain a certain periodicity in their description of the gas-phases acidities. The gas-phase acidities (ΔH acid and ΔG acid values) were also obtained theoretically via quantum statistical thermodynamical calculations at the Hartree-Fock level with the 6-31 + G* basis set; these calculated acidities were in fair agreement with the experimental ones. 43 refs., 7 figs., 4 tabs

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

Towards a generic model of catalysis | Grayson | Bulletin of the ...

African Journals Online (AJOL)

We consider polarizabilities and hardness/softness parameters to see how local polarizations of the electron density may also be responsible for activation of a localised area of a large molecule. KEY WORDS: Electrostatic catalysis, Geometrical strain, Environment strain, Entasis, Polarizability, Hardness and softness. Bull.

VMware vSphere Design

CERN Document Server

Guthrie, Forbes; Saidel-Keesing, Maish

2011-01-01

The only book focused on designing VMware vSphere implementations.VMware vSphere is the most widely deployed virtualization platform today. Considered the most robust and sophisticated hypervisor product, vSphere is the de facto standard for businesses, both large and small. This book is the only one of its kind to concisely explain how to execute a successful vSphere architecture, tailored to meet your company's needs. Expert authors share with you the factors that shape the design of a vSphere implementation. Learn how to make the right design decisions for your environment.Explores the late

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...

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

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...

ORGANIZATION IN CONTEMPORARY PUBLIC SPHERE

Directory of Open Access Journals (Sweden)

Rosemarie HAINES

2013-12-01

Full Text Available The critical analysis of Habermas’ Public Sphere Theory and the comparative undertaking to the current day enables us to assert that in contemporary society, public sphere is no longer a political public sphere, this dimension being completed by a societal dimension, the public sphere has extended and now we can talk about partial public spheres in an ever more commercial environment. The new rebuilding and communication technologies create a new type of public character: the visible sphere – non-located, non-dialogical and open. Information and communication are more and more involved in the restructuring of capitalism on an international scale and the reorganization of leadership and management systems. The reevaluation of the public sphere, public opinion, communication allows us to define public sphere according to the profound mutations from today’s democratic societies.

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.

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.

Public Sphere

DEFF Research Database (Denmark)

Trenz, Hans-Jörg

2015-01-01

In modern societies, the public sphere represents the intermediary realm that supports the communication of opinions, the discovery of problems that need to be dealt with collectively, the channeling of these problems through the filter of the media and political institutions, and the realization...... of the collective will of the people in the act of democratic self-government. The concept of the public sphere is used across the fields of media and communication research, cultural studies and the humanities, the history of ideas, legal and constitutional studies as well as democracy studies. Historically......, public spheres have undergone structural transformations that were closely connected to the emergence of different mass media. More recently, they are subject to trends of transnationalization and digitalization in politics and society....

Incorporating Phase-Dependent Polarizability in Non-Additive Electrostatic Models for Molecular Dynamics Simulations of the Aqueous Liquid-Vapor Interface.

Science.gov (United States)

Bauer, Brad A; Warren, G Lee; Patel, Sandeep

2009-02-10

We discuss a new classical water force field that explicitly accounts for differences in polarizability between liquid and vapor phases. The TIP4P-QDP (4-point transferable intermolecular potential with charge dependent-polarizability) force field is a modification of the original TIP4P-FQ fluctuating charge water force field of Rick et al.(1) that self-consistently adjusts its atomic hardness parameters via a scaling function dependent on the M-site charge. The electronegativity (χ) parameters are also scaled in order to reproduce condensed-phase dipole moments of comparable magnitude to TIP4P-FQ. TIP4P-QDP is parameterized to reproduce experimental gas-phase and select condensed-phase properties. The TIP4P-QDP water model possesses a gas phase polarizability of 1.40 Å(3) and gas-phase dipole moment of 1.85 Debye, in excellent agreement with experiment and high-level ab initio predictions. The liquid density of TIP4P-QDP is 0.9954(±0.0002) g/cm(3) at 298 K and 1 atmosphere, and the enthalpy of vaporization is 10.55(±0.12) kcal/mol. Other condensed-phase properties such as the isobaric heat capacity, isothermal compressibility, and diffusion constant are also calculated within reasonable accuracy of experiment and consistent with predictions of other current state-of-the-art water force fields. The average molecular dipole moment of TIP4P-QDP in the condensed phase is 2.641(±0.001) Debye, approximately 0.02 Debye higher than TIP4P-FQ and within the range of values currently surmised for the bulk liquid. The dielectric constant, ε = 85.8 ± 1.0, is 10% higher than experiment. This is reasoned to be due to the increase in the condensed phase dipole moment over TIP4P-FQ, which estimates ε remarkably well. Radial distribution functions for TIP4P-QDP and TIP4P-FQ show similar features, with TIP4P-QDP showing slightly reduced peak heights and subtle shifts towards larger distance interactions. Since the greatest effects of the phase-dependent polarizability are

Incorporating Phase-Dependent Polarizability in Non-Additive Electrostatic Models for Molecular Dynamics Simulations of the Aqueous Liquid-Vapor Interface

Science.gov (United States)

Bauer, Brad A.; Warren, G. Lee; Patel, Sandeep

2012-01-01

We discuss a new classical water force field that explicitly accounts for differences in polarizability between liquid and vapor phases. The TIP4P-QDP (4-point transferable intermolecular potential with charge dependent-polarizability) force field is a modification of the original TIP4P-FQ fluctuating charge water force field of Rick et al.1 that self-consistently adjusts its atomic hardness parameters via a scaling function dependent on the M-site charge. The electronegativity (χ) parameters are also scaled in order to reproduce condensed-phase dipole moments of comparable magnitude to TIP4P-FQ. TIP4P-QDP is parameterized to reproduce experimental gas-phase and select condensed-phase properties. The TIP4P-QDP water model possesses a gas phase polarizability of 1.40 Å3 and gas-phase dipole moment of 1.85 Debye, in excellent agreement with experiment and high-level ab initio predictions. The liquid density of TIP4P-QDP is 0.9954(±0.0002) g/cm3 at 298 K and 1 atmosphere, and the enthalpy of vaporization is 10.55(±0.12) kcal/mol. Other condensed-phase properties such as the isobaric heat capacity, isothermal compressibility, and diffusion constant are also calculated within reasonable accuracy of experiment and consistent with predictions of other current state-of-the-art water force fields. The average molecular dipole moment of TIP4P-QDP in the condensed phase is 2.641(±0.001) Debye, approximately 0.02 Debye higher than TIP4P-FQ and within the range of values currently surmised for the bulk liquid. The dielectric constant, ε = 85.8 ± 1.0, is 10% higher than experiment. This is reasoned to be due to the increase in the condensed phase dipole moment over TIP4P-FQ, which estimates ε remarkably well. Radial distribution functions for TIP4P-QDP and TIP4P-FQ show similar features, with TIP4P-QDP showing slightly reduced peak heights and subtle shifts towards larger distance interactions. Since the greatest effects of the phase-dependent polarizability are

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

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

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...

Mastering VMware vSphere 5

CERN Document Server

Lowe, Scott

2011-01-01

A new and updated edition of bestselling Mastering VMware vSphere 4 Written by leading VMware expert, this book covers all the features and capabilities of VMware vSphere. You'll learn how to install, configure, operate, manage, and secure the latest release.Covers all the new features and capabilities of the much-anticipated new release of VMware vSphereDiscusses the planning, installation, operation, and management for the latest releaseReviews migration to the latest vSphere softwareOffers hands-on instruction and clear explanations with real-world examples Mastering VMware vSphere is the

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.

Scaling in soft spheres: fragility invariance on the repulsive potential softness

International Nuclear Information System (INIS)

Michele, Cristiano De; Sciortino, Francesco; Coniglio, Antonio

2004-01-01

We address the question of the dependence of the fragility of glass forming supercooled liquids on the 'softness' of an interacting potential by performing numerical simulation of a binary mixture of soft spheres with different power n of the interparticle repulsive potential. We show that the temperature dependence of the diffusion coefficients for various n collapses onto a universal curve, supporting the unexpected view that fragility is not related to the hard core repulsion. We also find that the configurational entropy correlates with the slowing down of the dynamics for all studied n. (letter to the editor)

Analytic functionals on the sphere

CERN Document Server

Morimoto, Mitsuo

1998-01-01

This book treats spherical harmonic expansion of real analytic functions and hyperfunctions on the sphere. Because a one-dimensional sphere is a circle, the simplest example of the theory is that of Fourier series of periodic functions. The author first introduces a system of complex neighborhoods of the sphere by means of the Lie norm. He then studies holomorphic functions and analytic functionals on the complex sphere. In the one-dimensional case, this corresponds to the study of holomorphic functions and analytic functionals on the annular set in the complex plane, relying on the Laurent series expansion. In this volume, it is shown that the same idea still works in a higher-dimensional sphere. The Fourier-Borel transformation of analytic functionals on the sphere is also examined; the eigenfunction of the Laplacian can be studied in this way.

Numerical simulations of granular dynamics: I. Hard-sphere discrete element method and tests

Science.gov (United States)

Richardson, Derek C.; Walsh, Kevin J.; Murdoch, Naomi; Michel, Patrick

2011-03-01

We present a new particle-based (discrete element) numerical method for the simulation of granular dynamics, with application to motions of particles on small solar system body and planetary surfaces. The method employs the parallel N-body tree code pkdgrav to search for collisions and compute particle trajectories. Collisions are treated as instantaneous point-contact events between rigid spheres. Particle confinement is achieved by combining arbitrary combinations of four provided wall primitives, namely infinite plane, finite disk, infinite cylinder, and finite cylinder, and degenerate cases of these. Various wall movements, including translation, oscillation, and rotation, are supported. We provide full derivations of collision prediction and resolution equations for all geometries and motions. Several tests of the method are described, including a model granular “atmosphere” that achieves correct energy equipartition, and a series of tumbler simulations that show the expected transition from tumbling to centrifuging as a function of rotation rate.

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

Science.gov (United States)

Ratkova, Ekaterina L; Fedorov, Maxim V

2011-12-28

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

''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

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)

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.

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

Fusion breeder sphere - PAC blanket design

International Nuclear Information System (INIS)

Sullivan, J.D.; Palmer, B.J.F.

1987-11-01

There is a considerable world-wide effort directed toward the production of materials for fusion reactors. Many ceramic fabrication groups are working on making lithium ceramics in a variety of forms, to be incorporated into the tritium breeding blanket which will surround the fusion reactor. Current blanket designs include ceramic in either monolithic or packed sphere bed (sphere-pac) forms. The major thrust at AECL is the production of lithium aluminate spheres to be incorporated in a sphere-pac bed. Contemporary studies on breeder blanket design offer little insight into the requirements on the sizes of the spheres. This study examined the parameters which determine the properties of pressure drop and coolant requirements. It was determined that an optimised sphere-pac bed would be composed of two diameters of spheres: 75 weight % at 3 mm and 25 weight % at 0.3 mm

Beyond packing of hard spheres: The effects of core softness, non-additivity, intermediate-range repulsion, and many-body interactions on the glass-forming ability of bulk metallic glasses

Energy Technology Data Exchange (ETDEWEB)

Zhang, Kai; Fan, Meng; Liu, Yanhui; Schroers, Jan [Department of Mechanical Engineering and Materials Science, Yale University, New Haven, Connecticut 06520 (United States); Center for Research on Interface Structures and Phenomena, Yale University, New Haven, Connecticut 06520 (United States); Shattuck, Mark D. [Department of Mechanical Engineering and Materials Science, Yale University, New Haven, Connecticut 06520 (United States); Department of Physics and Benjamin Levich Institute, The City College of the City University of New York, New York, New York 10031 (United States); O’Hern, Corey S. [Department of Mechanical Engineering and Materials Science, Yale University, New Haven, Connecticut 06520 (United States); Center for Research on Interface Structures and Phenomena, Yale University, New Haven, Connecticut 06520 (United States); Department of Physics, Yale University, New Haven, Connecticut 06520 (United States); Department of Applied Physics, Yale University, New Haven, Connecticut 06520 (United States)

2015-11-14

When a liquid is cooled well below its melting temperature at a rate that exceeds the critical cooling rate R{sub c}, the crystalline state is bypassed and a metastable, amorphous glassy state forms instead. R{sub c} (or the corresponding critical casting thickness d{sub c}) characterizes the glass-forming ability (GFA) of each material. While silica is an excellent glass-former with small R{sub c} < 10{sup −2} K/s, pure metals and most alloys are typically poor glass-formers with large R{sub c} > 10{sup 10} K/s. Only in the past thirty years have bulk metallic glasses (BMGs) been identified with R{sub c} approaching that for silica. Recent simulations have shown that simple, hard-sphere models are able to identify the atomic size ratio and number fraction regime where BMGs exist with critical cooling rates more than 13 orders of magnitude smaller than those for pure metals. However, there are a number of other features of interatomic potentials beyond hard-core interactions. How do these other features affect the glass-forming ability of BMGs? In this manuscript, we perform molecular dynamics simulations to determine how variations in the softness and non-additivity of the repulsive core and form of the interatomic pair potential at intermediate distances affect the GFA of binary alloys. These variations in the interatomic pair potential allow us to introduce geometric frustration and change the crystal phases that compete with glass formation. We also investigate the effect of tuning the strength of the many-body interactions from zero to the full embedded atom model on the GFA for pure metals. We then employ the full embedded atom model for binary BMGs and show that hard-core interactions play the dominant role in setting the GFA of alloys, while other features of the interatomic potential only change the GFA by one to two orders of magnitude. Despite their perturbative effect, understanding the detailed form of the intermetallic potential is important for

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.

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

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.

SPHERE: Irradiation of sphere-pac fuel of UPuO2−x containing 3% Americium

International Nuclear Information System (INIS)

D’Agata, E.; Hania, P.R.; McGinley, J.; Somers, J.; Sciolla, C.; Baas, P.J.; Kamer, S.; Okel, R.A.F.; Bobeldijk, I.; Delage, F.; Bejaoui, S.

2014-01-01

Highlights: • SPHERE is designed to check the behaviour of MADF sphere-pac concept. • MADF sphere-pac are compared with MADF pellet. • Swelling, helium release and restructuring behaviour will be the main output of the experiment. • An experiment to check sphere-pac MABB fuel behaviour is now under design. - Abstract: Americium is a strong contributor to the long term radiotoxicity of high activity nuclear waste. Transmutation by irradiation in nuclear reactors of long-lived nuclides like 241 Am is therefore an option for the reduction of radiotoxicity of waste packages to be stored in a repository. The SPHERE irradiation experiment is the latest of a series of European experiments on americium transmutation (e.g. EFTTRA-T4, EFTTRA-T4bis, HELIOS, MARIOS) performed in the HFR (High Flux Reactor). The SPHERE experiment is carried out in the framework of the 4-year project FAIRFUELS of the EURATOM 7th Framework Programme (FP7). During the past years of experimental works in the field of transmutation and tests of innovative nuclear fuels, the release or trapping of helium as well as helium induced fuel swelling have been shown to be the key issues for the design of Am-bearing targets. The main objective of the SPHERE experiment is to study the in-pile behaviour of fuel containing 3% of americium and to compare the behaviour of sphere-pac fuel to pellet fuel, in particular the role of microstructure and temperature on fission gas release (mainly He) and on fuel swelling. The SPHERE experiment is being irradiated since September 2013 in the HFR in Petten (The Netherlands) and is expected to be terminated in spring 2015. The experiment has been designed to last up to 18 reactor cycles (corresponding to 18 months) but may reach its target earlier. This paper discusses the rationale and objective of the SPHERE experiment and provides a general description of its design

Simulation of rotary-drum and repose tests for frictional spheres and rigid sphere clusters

Energy Technology Data Exchange (ETDEWEB)

Walton, O.R.; Braun, R.L.

1993-11-01

The effects of rotation rate and interparticle friction on the bulk flow behavior in rotating horizontal cylinders are studied via particle-dynamic simulations. Assemblies of inelastic, frictional spheres and rigid sphere clusters are utilized, and rotation rates from quasistatic to centrifuging are examined. Flow phenomena explored include size segregation, avalanching, slumping and centrifuging. Simulated drum flows with two sizes of frictional spheres showed very rapid segregation of species perpendicular to the drum axis; however, simulations of up to 10 revolutions, utilizing periodic-boundary ends, did not exhibit the experimentally observed axial segregation into stripes. Angles of repose for uniform-sized spheres in slowly rotating cylinders varied from 13 to 31 degrees as the friction coefficient varied from 0.02 to 1.0. For simulated rotation rates higher than the threshold to obtain uniform flow conditions, the apparent angle of repose increases as the rotation rats increases, consistent with experiments. Also, simulations with rigid clusters of 4 spheres in a tetrahedral shape or 8 spheres in a cubical arrangement, demonstrate that particle shape strongly influences the repose angle. Simulations of cubical 8-sphere clusters, with a surface coefficient of friction of 0.1, produced apparent angles of repose exceeding 35 degrees, compared to 23 degrees for assemblies of single spheres interacting with the same force model parameters. Centrifuging flows at very high rotation rates exist as stationary beds moving exactly as the outer rotating wall. At somewhat slower speeds the granular bed remains in contact with the wall but exhibits surface sliding down the rising inner bed surface, moving a short distance on each revolution. At still slower speeds particles rain from the surface of the upper half of the rotating bed.

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...

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.

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

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.

Higher-dimensional relativistic-fluid spheres

International Nuclear Information System (INIS)

Patel, L. K.; Ahmedabad, Gujarat Univ.

1997-01-01

They consider the hydrostatic equilibrium of relativistic-fluid spheres for a D-dimensional space-time. Three physically viable interior solutions of the Einstein field equations corresponding to perfect-fluid spheres in a D-dimensional space-time are obtained. When D = 4 they reduce to the Tolman IV solution, the Mehra solution and the Finch-Skea solution. The solutions are smoothly matched with the D-dimensional Schwarzschild exterior solution at the boundary r = a of the fluid sphere. Some physical features and other related details of the solutions are briefly discussed. A brief description of two other new solutions for higher-dimensional perfect-fluid spheres is also given

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

Experiment SPHERE status 2008

International Nuclear Information System (INIS)

Shaulov, S.B.; Besshapov, S.P.; Kabanova, N.V.; Sysoeva, T.I.; Antonov, R.A.; Anyuhina, A.M.; Bronvech, E.A.; Chernov, D.V.; Galkin, V.I.; Tkaczyk, W.; Finger, M.; Sonsky, M.

2009-01-01

The expedition carried out in March, 2008 to Lake Baikal became an important stage in the development of the SPHERE experiment. During the expedition the SPHERE-2 installation was hoisted, for the first time, on a tethered balloon, APA, to a height of 700 m over the lake surface covered with ice and snow. A series of test measurements were made. Preliminary results of the data processing are presented. The next plan of the SPHERE experiment is to begin a set of statistics for constructing the CR spectrum in the energy range 10 16 -10 18 eV.

Experiment SPHERE status 2008

Energy Technology Data Exchange (ETDEWEB)

Shaulov, S.B., E-mail: shaul@sci.lebedev.r [P.N.Lebedev Physical Institute, Russian Academy of Sciences, Leninsky prospect 53, Moscow 119991 (Russian Federation); Besshapov, S.P.; Kabanova, N.V.; Sysoeva, T.I. [P.N.Lebedev Physical Institute, Russian Academy of Sciences, Leninsky prospect 53, Moscow 119991 (Russian Federation); Antonov, R.A.; Anyuhina, A.M.; Bronvech, E.A.; Chernov, D.V.; Galkin, V.I. [Skobeltsyn Institute of Nuclear Physics, Lomonosov State University, Moscow 119992 (Russian Federation); Tkaczyk, W. [Department of Experimental Physics of University of Lodz (Poland); Finger, M. [Karlov University, Prague (Czech Republic); Sonsky, M. [COMPAS Consortium, Turnov (Czech Republic)

2009-12-15

The expedition carried out in March, 2008 to Lake Baikal became an important stage in the development of the SPHERE experiment. During the expedition the SPHERE-2 installation was hoisted, for the first time, on a tethered balloon, APA, to a height of 700 m over the lake surface covered with ice and snow. A series of test measurements were made. Preliminary results of the data processing are presented. The next plan of the SPHERE experiment is to begin a set of statistics for constructing the CR spectrum in the energy range 10{sup 16}-10{sup 18} eV.

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.

A Powerful Public Sphere?

DEFF Research Database (Denmark)

Fiig, Christina

The paper holds a critical discussion of the Habermasian model of the public sphere and proposes a revised model of a general public......The paper holds a critical discussion of the Habermasian model of the public sphere and proposes a revised model of a general public...

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)

Formal Variability of Terms in the Sphere of Network Technologies

Directory of Open Access Journals (Sweden)

Roman Viktorovich Deniko

2015-09-01

Full Text Available The article addresses the problem of formal variability of terms in the sphere of network terminology in the Russian language. The research is based on data from the Internet communication in the sphere of network technologies. Such formal variability types as graphical, phonemic, word building and complex (graphic and phonetic, morphologic and accentual are discussed in this article. The authors reveal the reasons for graphic variability of foreign origin terms making up the international terminological fund. These reasons cover such aspects as the use of graphics of source language and recipient language; the presence or absence of hyphenation, etc. It is determined that the phonemic variants of terms appear as a result of oral or written borrowings. The existence of such variants is also connected with the stage of their adaptation in the Russian language after borrowing. In this case the variants are related with soft or hard pronunciation of consonants. There are also some cases of phonemic variability on the graphic level. The complex variability is regarded as a part of active processes taking place in the modern Russian language, and these processes involve both native and foreign origin terms. The particular attention is paid to the word-building variants – word-building affixes the variability of which is peculiar of network technologies. The results of the research show that the variability of professional units belonging to the network technologies sublanguage is caused by the active process of borrowing of specialpurpose vocabulary into the Russian language. The process is due to the intensification of intercultural communication in the professional spheres.

Revised Parameters for the AMOEBA Polarizable Atomic Multipole Water Model

Science.gov (United States)

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

2016-01-01

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

Electric dipole, polarizability and structure of cesium chloride clusters with one-excess electron

International Nuclear Information System (INIS)

Jraij, A.; Allouche, A.R.; Rabilloud, F.; Korek, M.; Aubert-Frecon, M.; Rayane, D.; Compagnon, I.; Antoine, R.; Broyer, M.; Dugourd, Ph.

2006-01-01

The measurement of the electric dipole of gas phase one-excess electron Cs n Cl n-1 clusters is reported together with a theoretical ab initio prediction of stable structures, dipole moments and electronic polarizabilities for these species in their ground state. Results are in agreement with NaCl cubic structures

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

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)

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

Theorising Public and Private Spheres

Directory of Open Access Journals (Sweden)

Sima Remina

2016-12-01

Full Text Available The 19th century saw an expression of women’s ardent desire for freedom, emancipation and assertion in the public space. Women hardly managed to assert themselves at all in the public sphere, as any deviation from their traditional role was seen as unnatural. The human soul knows no gender distinctions, so we can say that women face the same desire for fulfillment as men do. Today, women are more and more encouraged to develop their skills by undertaking activities within the public space that are different from those that form part of traditional domestic chores. The woman of the 19th century felt the need to be useful to society, to make her contribution visible in a variety of domains. A woman does not have to become masculine to get power. If she is successful in any important job, this does not mean that she thinks like a man, but that she thinks like a woman. Women have broken through the walls that cut them off from public life, activity and ambition. There are no hindrances that can prevent women from taking their place in society.

Hard power dismisses soft power – the United States’ relations with the Iranian Islamic Republic in the shadow of the nuclear program

OpenAIRE

Fiedler, Radosław

2013-01-01

In the paper a correlation between hard and soft policy in relations between Iran and US is shown. These two states share a negative heritage (hostage crisis, US interference in Iranian politics, terrorism and nuclear program). Washington has decided to use hard policy methods against Iran, through numerous sanctions, without any effect in changing Iranian behaviour. The ignored sphere of soft policy is presented in the article, upon which America and Iran could achieve much more. W artyku...

Suppression of insolation heating induced by electromagnetic scatteringdue to fine spheres

Science.gov (United States)

Horie, J.; Mikada, H.; Goto, T.; Takekawa, J.; Manaka, Y.; Taniguchi, K.; Ashida, Y.

2013-12-01

The 2011 off the Pacific coast of Tohoku Earthquake, i.e., the greatest earthquake in the Japanese history, and the successive disaster at the Fukushima Daiichi Nuclear Power Plant have caused a fatal electric power shortage problem in summer in 2011. It is of key importance to reduce electricity demand and to save the energy. About one third of the total electricity demand at the peak consumption in summer is for the air-conditioning in the household and office sectors in Japan. It is, therefore, necessary to think deliberately of the reduction of electric power demand for air-conditioning. In fact, the temperature of materials rises when they are exposed to the sunlight (insolation heating) in particular in summer and the air-conditioning would become necessary for restoring the comfort in insolated housings. The energy for the air-conditioning is spent to pump out the heat changed in the materials of the insolated housings and would be proportional to the temperature to lower down. It is, therefore, clear that the reduction of the energy for the air-conditioning would strongly depend on relaxation of temperature rise or the insulation of insolated materials. Insolation heating could be suppressed when the materials are coated with paint admixed with fine silica spheres (insulating paint). By coating buildings' walls and roofs with such paint, the temperature of interior rooms could be kept lower without air-conditioning. These insulation effects are well known and have been utilized in the past, but have hardly been analyzed theoretically yet. Theoretical analysis would greatly enhance the effects of the suppression of insolation heating. In preceding studies, Ohkawa et al.(2009; 2011) and Mikada et al.(2011) focused on the electromagnetic wave scattering induced by fine spheres and developed the analytical method using superposition of scattered waves from each sphere (the first Born approximation), and indicated that the size of the spheres is one of the

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

DEFF Research Database (Denmark)

Sauer, Stephan P. A.; Paidarová, Ivana; Čársky, Petr

2016-01-01

In this paper we present calculations of the static polarizability and its derivatives for the adamantane molecule carried out at the density functional theory level using the B3LYP exchange correlation functional and Sadlej’s polarized valence triple zeta basis set. It is shown...

Work Hard / Play Hard

OpenAIRE

Burrows, J.; Johnson, V.; Henckel, D.

2016-01-01

Work Hard / Play Hard was a participatory performance/workshop or CPD experience hosted by interdisciplinary arts atelier WeAreCodeX, in association with AntiUniversity.org. As a socially/economically engaged arts practice, Work Hard / Play Hard challenged employees/players to get playful, or go to work. 'The game changes you, you never change the game'. Employee PLAYER A 'The faster the better.' Employer PLAYER B

Generating perfect fluid spheres in general relativity

Science.gov (United States)

Boonserm, Petarpa; Visser, Matt; Weinfurtner, Silke

2005-06-01

Ever since Karl Schwarzschild’s 1916 discovery of the spacetime geometry describing the interior of a particular idealized general relativistic star—a static spherically symmetric blob of fluid with position-independent density—the general relativity community has continued to devote considerable time and energy to understanding the general-relativistic static perfect fluid sphere. Over the last 90 years a tangle of specific perfect fluid spheres has been discovered, with most of these specific examples seemingly independent from each other. To bring some order to this collection, in this article we develop several new transformation theorems that map perfect fluid spheres into perfect fluid spheres. These transformation theorems sometimes lead to unexpected connections between previously known perfect fluid spheres, sometimes lead to new previously unknown perfect fluid spheres, and in general can be used to develop a systematic way of classifying the set of all perfect fluid spheres.

Generating perfect fluid spheres in general relativity

International Nuclear Information System (INIS)

Boonserm, Petarpa; Visser, Matt; Weinfurtner, Silke

2005-01-01

Ever since Karl Schwarzschild's 1916 discovery of the spacetime geometry describing the interior of a particular idealized general relativistic star--a static spherically symmetric blob of fluid with position-independent density--the general relativity community has continued to devote considerable time and energy to understanding the general-relativistic static perfect fluid sphere. Over the last 90 years a tangle of specific perfect fluid spheres has been discovered, with most of these specific examples seemingly independent from each other. To bring some order to this collection, in this article we develop several new transformation theorems that map perfect fluid spheres into perfect fluid spheres. These transformation theorems sometimes lead to unexpected connections between previously known perfect fluid spheres, sometimes lead to new previously unknown perfect fluid spheres, and in general can be used to develop a systematic way of classifying the set of all perfect fluid spheres

Application of the Hard and Soft, Acids and Bases (HSAB) theory to toxicant--target interactions.

Science.gov (United States)

Lopachin, Richard M; Gavin, Terrence; Decaprio, Anthony; Barber, David S

2012-02-20

Many chemical toxicants and/or their active metabolites are electrophiles that cause cell injury by forming covalent bonds with nucleophilic targets on biological macromolecules. Covalent reactions between nucleophilic and electrophilic reagents are, however, discriminatory since there is a significant degree of selectivity associated with these interactions. Over the course of the past few decades, the theory of Hard and Soft, Acids and Bases (HSAB) has proven to be a useful tool in predicting the outcome of such reactions. This concept utilizes the inherent electronic characteristic of polarizability to define, for example, reacting electrophiles and nucleophiles as either hard or soft. These HSAB definitions have been successfully applied to chemical-induced toxicity in biological systems. Thus, according to this principle, a toxic electrophile reacts preferentially with biological targets of similar hardness or softness. The soft/hard classification of a xenobiotic electrophile has obvious utility in discerning plausible biological targets and molecular mechanisms of toxicity. The purpose of this perspective is to discuss the HSAB theory of electrophiles and nucleophiles within a toxicological framework. In principle, covalent bond formation can be described by using the properties of their outermost or frontier orbitals. Because these orbital energies for most chemicals can be calculated using quantum mechanical models, it is possible to quantify the relative softness (σ) or hardness (η) of electrophiles or nucleophiles and to subsequently convert this information into useful indices of reactivity. This atomic level information can provide insight into the design of corroborative laboratory research and thereby help investigators discern corresponding molecular sites and mechanisms of toxicant action. The use of HSAB parameters has also been instrumental in the development and identification of potential nucleophilic cytoprotectants that can scavenge toxic

APPLICATION OF THE HARD AND SOFT, ACIDS AND BASES (HSAB) THEORY TO TOXICANT-TARGET INTERACTIONS

Science.gov (United States)

LoPachin, Richard M.; Gavin, Terrence; DeCaprio, Anthony; Barber, David S.

2011-01-01

Many chemical toxicants and/or their active metabolites are electrophiles that cause cell injury by forming covalent bonds with nucleophilic targets on biological macromolecules. Covalent reactions between nucleophilic and electrophilic reagents are however discriminatory, since there is a significant degree of selectivity associated with these interactions. Over the course of the past few decades, the theory of Hard and Soft, Acid and Bases (HSAB) has proven to be a useful tool in predicting the outcome of such reactions. This concept utilizes the inherent electronic characteristic of polarizability to define, for example, reacting electrophiles and nucleophiles as either hard or soft. These HSAB definitions have been successfully applied to chemical-induced toxicity in biological systems. Thus, according to this principle, a toxic electrophile reacts preferentially with biological targets of similar hardness or softness. The soft/hard classification of a xenobiotic electrophile has obvious utility in discerning plausible biological targets and molecular mechanisms of toxicity. The purpose of this Perspective is to discuss the HSAB theory of electrophiles and nucleophiles within a toxicological framework. In principle, covalent bond formation can be described by using the properties of their outermost or frontier orbitals. Because these orbital energies for most chemicals can be calculated using quantum mechanical models, it is possible to quantify the relative softness (σ) or hardness (η) of electrophiles or nucleophiles and to subsequently convert this information into useful indices of reactivity. This atomic level information can provide insight into the design of corroborative laboratory research and thereby help investigators discern corresponding molecular sites and mechanisms of toxicant action. The use of HSAB parameters has also been instrumental in the development and identification of potential nucleophilic cytoprotectants that can scavenge toxic

Neutron spectrometry and dosimetry with neural networks and Bonner spheres: a study to reduce the spheres number

International Nuclear Information System (INIS)

Espinoza G, J. G.; Martinez B, M. R.; Leon P, A. A.; Hernandez P, C. F.; Castaneda M, V. H.; Solis S, L. O.; Castaneda M, R.; Ortiz R, J. M.; Vega C, H. R.; Mendez, R.; Gallego, E.; De Sousa L, M. A.

2016-10-01

For neutron spectrometry and neutron dosimetry, the Bonner spheres spectrometric system has been the most widely used system, however, the number, size and weight of the spheres composing the system, as well as the need to use a reconstruction code and the long periods of time used to carry out the measurements are some of the disadvantages of this system. For the reconstruction of the spectra, different techniques such as artificial neural networks of reverse propagation have been used. The objective of this work was to reduce the number of Bonner spheres and to use counting speeds in a reverse propagation neural network, optimized by means of the robust design methodology, to reconstruct the neutron spectra. For the design of the neural network we used the neutron spectra of the IAEA and the response matrix of the Bonner spheres with "6LiI(Eu) detector. The performance of the network was compared; using 7 Bonner spheres against other cases where only 2 and one sphere are used. The network topologies were trained 36 times for each case keeping constant the objective error (1E(-3)), the training algorithm was trains cg and the robust design methodology to determine the best network architectures. With these, the best and worst results were compared. The results obtained using 7 spheres were similar to those with the 5-in sphere, however is still in an information analysis stage. (Author)

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

Effect of the R dependence of laser-induced polarizability on molecular dynamic alignment in an intense femtosecond laser field

International Nuclear Information System (INIS)

Chen Jianxin; Cui Xiaomei; Huang Bomin; Wu Hongchun; Zhuo Shuangmu

2006-01-01

In the rotation equation of the angle θ between the molecular axis and the laser polarization direction, the dependence of laser-induced polarizability on the molecular internuclear distance R is considered. The effect of the R dependence of laser-induced polarizability on molecular dynamic alignment in an intense femtosecond laser field is investigated with 20 and 100 fs laser pulses for N 2 molecules and with 60 and 100 fs laser pulses for Br 2 molecules at intensities of 5x10 14 W cm -2 and 5x10 15 W cm -2 . This effect exists and only occurs during the dissociative process after the molecule is ionized. It enhances the degrees of molecular dynamic alignment and is more significant in reorienting the angular distributions of molecules towards the laser polarization direction in the conditions of high laser intensity and short pulse length. Compared with the N 2 molecule, the effect of the R dependence of laser-induced polarizability on molecular dynamic alignment for Br 2 is stronger. The reasons are presented and discussed

Public Sphere as Digital Assemblage

DEFF Research Database (Denmark)

Salovaara-Moring, Inka

the 1990s onwards digitalization brought concepts of network and complexity into the theoretical discourse. This relational turn changed the social ontology of the public sphere into a dynamic and complex system, erasing the division between the fields of reality (the world), representation (discourse......Normative theories of public sphere have struggled with the topic of materiality. The historical narrative of the ‘public sphere’ situated the phenomenon in specific spaces, where practices (public deliberation) and language (discourse) constructed political agencies, and further publics. From......), and subjectivity (agency). This changed the public sphere into an assemblage consisting of both human and non-human actors interactingin a highly dynamic, networked environment. This paper proposes a framework for considering this new materiality in the field of the public sphere: the assemblage and complexity...

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

Indian Academy of Sciences (India)

RUTH M LYNDEN-BELL

the static electrostatic distribution in the CS2 molecule with 7 charged sites and anisotropic polarizability on the carbon site and isotropic .... the charges modified to reproduce the molecular quad- ... face at 1.5 times the van der Waals radii from the nuclei ..... shows the probability distribution of induced dipoles on the C site ...

Dielectric constant of polarizable, nonpolar fluids and suspensions

International Nuclear Information System (INIS)

Cichocki, B.; Felderhof, B.U.

1988-01-01

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

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.

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

DEFF Research Database (Denmark)

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

2017-01-01

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

Hard electronics; Hard electronics

Energy Technology Data Exchange (ETDEWEB)

NONE

1997-03-01

Hard material technologies were surveyed to establish the hard electronic technology which offers superior characteristics under hard operational or environmental conditions as compared with conventional Si devices. The following technologies were separately surveyed: (1) The device and integration technologies of wide gap hard semiconductors such as SiC, diamond and nitride, (2) The technology of hard semiconductor devices for vacuum micro- electronics technology, and (3) The technology of hard new material devices for oxides. The formation technology of oxide thin films made remarkable progress after discovery of oxide superconductor materials, resulting in development of an atomic layer growth method and mist deposition method. This leading research is expected to solve such issues difficult to be easily realized by current Si technology as high-power, high-frequency and low-loss devices in power electronics, high temperature-proof and radiation-proof devices in ultimate electronics, and high-speed and dense- integrated devices in information electronics. 432 refs., 136 figs., 15 tabs.

Method for producing small hollow spheres

International Nuclear Information System (INIS)

Hendricks, C.D.

1979-01-01

A method is described for producing small hollow spheres of glass, metal or plastic, wherein the sphere material is mixed with or contains as part of the composition a blowing agent which decomposes at high temperature (T >approx. 600 0 C). As the temperature is quickly raised, the blowing agent decomposes and the resulting gas expands from within, thus forming a hollow sphere of controllable thickness. The thus produced hollow spheres (20 to 10 3 μm) have a variety of application, and are particularly useful in the fabrication of targets for laser implosion such as neutron sources, laser fusion physics studies, and laser initiated fusion power plants

Calculations of electric dipole moments and static dipole polarizabilities based on the two-component normalized elimination of the small component method

Science.gov (United States)

Yoshizawa, Terutaka; Zou, Wenli; Cremer, Dieter

2016-11-01

The analytical energy gradient and Hessian of the two-component Normalized Elimination of the Small Component (2c-NESC) method with regard to the components of the electric field are derived and used to calculate spin-orbit coupling (SOC) corrected dipole moments and dipole polarizabilities of molecules, which contain elements with high atomic number. Calculated 2c-NESC dipole moments and isotropic polarizabilities agree well with the corresponding four-component-Dirac Hartree-Fock or density functional theory values. SOC corrections for the electrical properties are in general small, but become relevant for the accurate prediction of these properties when the molecules in question contain sixth and/or seventh period elements (e.g., the SO effect for At2 is about 10% of the 2c-NESC polarizability). The 2c-NESC changes in the electric molecular properties are rationalized in terms of spin-orbit splitting and SOC-induced mixing of frontier orbitals with the same j = l + s quantum numbers.

Calculations of electric dipole moments and static dipole polarizabilities based on the two-component normalized elimination of the small component method.

Science.gov (United States)

Yoshizawa, Terutaka; Zou, Wenli; Cremer, Dieter

2016-11-14

The analytical energy gradient and Hessian of the two-component Normalized Elimination of the Small Component (2c-NESC) method with regard to the components of the electric field are derived and used to calculate spin-orbit coupling (SOC) corrected dipole moments and dipole polarizabilities of molecules, which contain elements with high atomic number. Calculated 2c-NESC dipole moments and isotropic polarizabilities agree well with the corresponding four-component-Dirac Hartree-Fock or density functional theory values. SOC corrections for the electrical properties are in general small, but become relevant for the accurate prediction of these properties when the molecules in question contain sixth and/or seventh period elements (e.g., the SO effect for At 2 is about 10% of the 2c-NESC polarizability). The 2c-NESC changes in the electric molecular properties are rationalized in terms of spin-orbit splitting and SOC-induced mixing of frontier orbitals with the same j = l + s quantum numbers.

Cavity formation by the impact of Leidenfrost spheres

KAUST Repository

Marston, Jeremy

2012-05-01

We report observations of cavity formation and subsequent collapse when a heated sphere impacts onto a liquid pool. When the sphere temperature is much greater than the boiling point of the liquid, we observe an inverted Leidenfrost effect where the sphere is encompassed by a vapour layer that prevents physical contact with the liquid. This creates the ultimate non-wetting scenario during sphere penetration through a free surface, producing very smooth cavity walls. In some cases during initial entry, however, the liquid contacts the sphere at the equator, leading to the formation of a dual cavity structure. For cold sphere impacts, where a contact line is observed, we reveal details of the contact line pinning, which initially forms a sawtooth pattern. We also observe surface waves on the cavity interface for cold spheres. We compare our experimental results to previous studies of cavity dynamics and, in particular, the influence of hydrophobicity on the entry of the sphere. © 2012 Cambridge University Press.

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

DEFF Research Database (Denmark)

Schwabe, Tobias; Olsen, Magnus; Sneskov, Kristian

2011-01-01

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

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.

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

International Nuclear Information System (INIS)

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

2012-01-01

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

Lowest-order corrections to the RPA polarizability and GW self-energy of a semiconducting wire

NARCIS (Netherlands)

Groot, de H.J.; Ummels, R.T.M.; Bobbert, P.A.; van Haeringen, W.

1996-01-01

We present the results of the addition of lowest-order vertex and self-consistency corrections to the RPA polarizability and the GW self-energy for a semiconducting wire. It is found that, when starting from a local density approximation zeroth-order Green function and systematically including these

Tessellating the Sphere with Regular Polygons

Science.gov (United States)

Soto-Johnson, Hortensia; Bechthold, Dawn

2004-01-01

Tessellations in the Euclidean plane and regular polygons that tessellate the sphere are reviewed. The regular polygons that can possibly tesellate the sphere are spherical triangles, squares and pentagons.

A one-step carbonization route towards nitrogen-doped porous carbon hollow spheres with ultrahigh nitrogen content for CO 2 adsorption

KAUST Repository

Wang, Yu

2015-01-01

© The Royal Society of Chemistry 2015. Nitrogen doped porous carbon hollow spheres (N-PCHSs) with an ultrahigh nitrogen content of 15.9 wt% and a high surface area of 775 m² g^-1 were prepared using Melamine-formaldehyde nanospheres as hard templates and nitrogen sources. The N-PCHSs were completely characterized and were found to exhibit considerable CO2 adsorption performance (4.42 mmol g^-1).

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

Czech Academy of Sciences Publication Activity Database

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

2016-01-01

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

Production of graphite spheres with a high density

International Nuclear Information System (INIS)

Tscherry, V.

1976-01-01

It is possible to obtain small spheres with a diameter of approximately 1,000 μm with the help of an automated press fitted with a profiled plunger. The spheres consist of graphite and a binder. Depending on the size of the plunger, 1 + 6 Σn (n = 0,1,2,...) spheres of equivalent diameter may be pressed with one stroke of the plunger. The spheres are bound to each other by a thin burr. The green end product is obtained by breaking the sheets of spheres and deburring them. (orig.) [de

Bulk and interfacial stresses in suspensions of soft and hard colloids

International Nuclear Information System (INIS)

Truzzolillo, D; Roger, V; Dupas, C; Cipelletti, L; Mora, S

2015-01-01

We explore the influence of particle softness and internal structure on both the bulk and interfacial rheological properties of colloidal suspensions. We probe bulk stresses by conventional rheology, by measuring the flow curves, shear stress versus strain rate, for suspensions of soft, deformable microgel particles and suspensions of near hard-sphere-like silica particles. A similar behaviour is seen for both kinds of particles in suspensions at concentrations up to the random close packing volume fraction, in agreement with recent theoretical predictions for sub-micron colloids. Transient interfacial stresses are measured by analyzing the patterns formed by the interface between the suspensions and their solvent, due to a generalized Saffman–Taylor hydrodynamic instability. At odds with the bulk behaviour, we find that microgels and hard particle suspensions exhibit vastly different interfacial stress properties. We propose that this surprising behaviour results mainly from the difference in particle internal structure (polymeric network for microgels versus compact solid for the silica particles), rather than softness alone. (paper)

Attractive and repulsive interactions among methanol molecules in supercritical state investigated by Raman spectroscopy and perturbed hard-sphere theory.

Science.gov (United States)

Saitow, Ken-ichi; Sasaki, Jungo

2005-03-08

The short-range structure of supercritical methanol (CH(3)OH) is investigated by measuring the spontaneous Raman spectra of the C-O stretching mode. The spectra are obtained at a reduced temperature, T(r)=T/T(c)=1.02 (522.9 K), which permits the neat fluid to be studied isothermally as a function of density. As the density increases, the spectral peaks shift toward the lower energy side and the spectra broaden. In the supercritical region, the amount of shifting shows nonlinear density dependence and the width becomes anomalously large. We use the perturbed hard-sphere model to analyze these density dependencies along the vibrational coordinate. The amount of shifting is decomposed into attractive and repulsive components, and the changes in attractive and repulsive energies are evaluated as functions of density and packing fraction, both of which are continuously varied by a factor of 120. Here we show that the shift amount consists principally of the attractive component at all densities, since the attractive energy is about eight times the repulsive energy. The density dependence of the widths is analyzed by calculating homogeneous and inhomogeneous widths as a function of density. The results show that, although vibrational dephasing and density inhomogeneity contribute similarly to the width at low and middle densities, at high density the main contributor turns out to be the vibrational dephasing. We estimate the local density enhancements of supercritical CH(3)OH as function of bulk density by two methods. The results of these analyses show common features, and both the estimated local density enhancements of CH(3)OH are considerably larger than the local density enhancements of simple fluids, i.e., those having nonhydrogen bonding. It is revealed that the local density of supercritical CH(3)OH is 40%-60% greater than the local densities of the simple fluids. We also estimate the local density fluctuation using the obtained values of attractive shift

Nucleon electric polarizability in soliton models and the role of the seagull terms

International Nuclear Information System (INIS)

Scoccola, N.N.; Cohen, T.D.

1996-01-01

The full Hamiltonian of the soliton models contains no electric seagull terms. Here it is shown that if one restricts the fields to the collective subspace then electric seagull terms are induced in the effective Hamiltonian. These effective seagull contributions are consistent with gauge invariance. They also reproduce the leading non-analytic behavior of a large N c chiral perturbation theory calculation of the electric polarizability. (orig.)

Into the Twilight Zone: How Does WIPL-D Perform in Quasistatics?

National Research Council Canada - National Science Library

Sihvola, Ari; Sarkar, Tapan; Kolundzija, Branko

2005-01-01

.... In particular, the problem of the static polarizability of a dielectric sphere is calculated. This is done by enumerating the monostatic radar cross section of the object and taking the low-frequency limit...

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

Thermodynamic properties and entropy scaling law for diffusivity in soft spheres.

Science.gov (United States)

Pieprzyk, S; Heyes, D M; Brańka, A C

2014-07-01

The purely repulsive soft-sphere system, where the interaction potential is inversely proportional to the pair separation raised to the power n, is considered. The Laplace transform technique is used to derive its thermodynamic properties in terms of the potential energy and its density derivative obtained from molecular dynamics simulations. The derived expressions provide an analytic framework with which to explore soft-sphere thermodynamics across the whole softness-density fluid domain. The trends in the isochoric and isobaric heat capacity, thermal expansion coefficient, isothermal and adiabatic bulk moduli, Grüneisen parameter, isothermal pressure, and the Joule-Thomson coefficient as a function of fluid density and potential softness are described using these formulas supplemented by the simulation-derived equation of state. At low densities a minimum in the isobaric heat capacity with density is found, which is a new feature for a purely repulsive pair interaction. The hard-sphere and n = 3 limits are obtained, and the low density limit specified analytically for any n is discussed. The softness dependence of calculated quantities indicates freezing criteria based on features of the radial distribution function or derived functions of it are not expected to be universal. A new and accurate formula linking the self-diffusion coefficient to the excess entropy for the entire fluid softness-density domain is proposed, which incorporates the kinetic theory solution for the low density limit and an entropy-dependent function in an exponential form. The thermodynamic properties (or their derivatives), structural quantities, and diffusion coefficient indicate that three regions specified by a convex, concave, and intermediate density dependence can be expected as a function of n, with a narrow transition region within the range 5 < n < 8.

Evolution of nickel sulfide hollow spheres through topotactic transformation

Science.gov (United States)

Wei, Chengzhen; Lu, Qingyi; Sun, Jing; Gao, Feng

2013-11-01

In this study, a topotactic transformation route was proposed to synthesize single-crystalline β-NiS hollow spheres with uniform phase and morphology evolving from polycrystalline α-NiS hollow spheres. Uniform polycrystalline α-NiS hollow spheres were firstly prepared with thiourea and glutathione as sulfur sources under hydrothermal conditions through the Kirkendall effect. By increasing the reaction temperature the polycrystalline α-NiS hollow spheres were transformed to uniform β-NiS hollow spheres. The β-NiS crystals obtained through the topotactic transformation route not only have unchanged morphology of hollow spheres but are also single-crystalline in nature. The as-prepared NiS hollow spheres display a good ability to remove the organic pollutant Congo red from water, which makes them have application potential in water treatment.In this study, a topotactic transformation route was proposed to synthesize single-crystalline β-NiS hollow spheres with uniform phase and morphology evolving from polycrystalline α-NiS hollow spheres. Uniform polycrystalline α-NiS hollow spheres were firstly prepared with thiourea and glutathione as sulfur sources under hydrothermal conditions through the Kirkendall effect. By increasing the reaction temperature the polycrystalline α-NiS hollow spheres were transformed to uniform β-NiS hollow spheres. The β-NiS crystals obtained through the topotactic transformation route not only have unchanged morphology of hollow spheres but are also single-crystalline in nature. The as-prepared NiS hollow spheres display a good ability to remove the organic pollutant Congo red from water, which makes them have application potential in water treatment. Electronic supplementary information (ESI) available: XRD patterns; SEM images and TEM images. See DOI: 10.1039/c3nr03371f

Bridge density functional approximation for non-uniform hard core repulsive Yukawa fluid

International Nuclear Information System (INIS)

Zhou Shiqi

2008-01-01

In this work, a bridge density functional approximation (BDFA) (J. Chem. Phys. 112, 8079 (2000)) for a non-uniform hard-sphere fluid is extended to a non-uniform hard-core repulsive Yukawa (HCRY) fluid. It is found that the choice of a bulk bridge functional approximation is crucial for both a uniform HCRY fluid and a non-uniform HCRY fluid. A new bridge functional approximation is proposed, which can accurately predict the radial distribution function of the bulk HCRY fluid. With the new bridge functional approximation and its associated bulk second order direct correlation function as input, the BDFA can be used to well calculate the density profile of the HCRY fluid subjected to the influence of varying external fields, and the theoretical predictions are in good agreement with the corresponding simulation data. The calculated results indicate that the present BDFA captures quantitatively the phenomena such as the coexistence of solid-like high density phase and low density gas phase, and the adsorption properties of the HCRY fluid, which qualitatively differ from those of the fluids combining both hard-core repulsion and an attractive tail. (condensed matter: structure, thermal and mechanical properties)

A FEW CONSIDERATIONS REGARDING THE SPHERE OF FINANCIAL RELATIONS

OpenAIRE

Bota Anton Florin

2009-01-01

The author discusses his financial affairs sphere, looking at this issue under a double aspect: analysis of the financial relations sphere and analyzing the financial activity sphere. Analysis of the financial relations sphere is made on the basis of fou

The Positive Freedom of the Public Sphere

DEFF Research Database (Denmark)

Hansen, Ejvind

2015-01-01

calls for new reflections on the possible relationship between media, public sphere and democracy. This paper argues that we should change the questions that are raised when we try to assess the public sphere. It is argued that the traditional (Enlightenment) focus upon negative liberties and the truth-value......The relationship between democracy and the media since the appearance of Habermas' major texts in the 1960s has been articulated through theories of the public sphere. The structure of the public sphere is significantly influenced by the communicative media, and the emergence of the internet thus...

Modeling Electronic Circular Dichroism within the Polarizable Embedding Approach

DEFF Research Database (Denmark)

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

2017-01-01

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

Spherical Approximation on Unit Sphere

Directory of Open Access Journals (Sweden)

Eman Samir Bhaya

2018-01-01

Full Text Available In this paper we introduce a Jackson type theorem for functions in LP spaces on sphere And study on best approximation of  functions in  spaces defined on unit sphere. our central problem is to describe the approximation behavior of functions in    spaces for  by modulus of smoothness of functions.

A FEW CONSIDERATIONS REGARDING THE SPHERE OF FINANCIAL RELATIONS

Directory of Open Access Journals (Sweden)

Bota Anton Florin

2009-05-01

Full Text Available The author discusses his financial affairs sphere, looking at this issue under a double aspect: analysis of the financial relations sphere and analyzing the financial activity sphere. Analysis of the financial relations sphere is made on the basis of fou

Correlation corrections to the Hartree-Fock perturbation theory of atomic and molecular properties. Dipole polarizabilities of He, Be and Ne

International Nuclear Information System (INIS)

Sadlej, A.J.

1980-01-01

The problem of the most efficient perturbation calculation of the correlation contributions to atomic and molecular properties is discussed. The method which is based on the coupled Hartree-Fock (CHF) perturbation theory appears to be the most promising one. The CHF-based perturbation theory of correlation effects is applied to the calculation of the second-order correlation contributions to the electric dipole polarizabilities of He, Be and Ne. The numerical approach employed in this paper consists in computing first the electric-field-dependent SCF functions. Then, the field dependent second-order correlation energy is calculated. The electric dipole polarizabilities, accurate through the second-order in correlation, are obtained via the numerical differentiation of the field-dependent energies with respect to the external electric field strength. In order to avoid the use of very large basis sets the so-called electric-field-variant (EFV) orbitals are employed in the present study. The CHF results obtained in this paper are of the same accuracy as the best literature data. In addition of the second-order correlation correction the final values of the electric dipole polarizability differ from the accurate or experimental results by less than a few per cent. (author)

TWO FERROMAGNETIC SPHERES IN HOMOGENEOUS MAGNETIC FIELD

Directory of Open Access Journals (Sweden)

Yury A. Krasnitsky

2018-01-01

Full Text Available The problem of two spherical conductors is studied quite in detail with bispherical coordinates usage and has numerous appendices in an electrostatics. The boundary-value problem about two ferromagnetic spheres enclosed on homogeneous and infinite environment in which the lack of spheres exists like homogeneous magnetic field is considered. The solution of Laplace's equation in the bispherical system of coordinates allows us to find the potential and field distribution in all spaces, including area between spheres. The boundary conditions in potential continuity and in ordinary density constituent of spheres surfaces induction flux are used. It is supposed that spheres are identical, and magnetic permeability of their material is expressed in  >> 0. The problem about falling of electromagnetic plane wave on the system of two spheres, which possesses electrically small sizes, can be considered as quasistationary. The scalar potentials received as a result of Laplace's equation solution are represented by the series containing Legendre polynomials. The concept of two spheres system effective permeability is introduced. It is equal to the advantage in magnitude of magnetic induction flux vector through a certain system’s section arising due to its magnetic properties. Necessary ratios for the effective permeability referred to the central system’s section are obtained. Particularly, the results can be used during the analysis of ferroxcube core clearance, which influences on the magnetic antenna properties. 

Spinning the fuzzy sphere

International Nuclear Information System (INIS)

Berenstein, David; Dzienkowski, Eric; Lashof-Regas, Robin

2015-01-01

We construct various exact analytical solutions of the SO(3) BMN matrix model that correspond to rotating fuzzy spheres and rotating fuzzy tori. These are also solutions of Yang Mills theory compactified on a sphere times time and they are also translationally invariant solutions of the N=1"∗ field theory with a non-trivial charge density. The solutions we construct have a ℤ_N symmetry, where N is the rank of the matrices. After an appropriate ansatz, we reduce the problem to solving a set of polynomial equations in 2N real variables. These equations have a discrete set of solutions for each value of the angular momentum. We study the phase structure of the solutions for various values of N. Also the continuum limit where N→∞, where the problem reduces to finding periodic solutions of a set of coupled differential equations. We also study the topology change transition from the sphere to the torus.

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.

Polarizability of Helium, Neon, and Argon: New Perspectives for Gas Metrology

Science.gov (United States)

Gaiser, Christof; Fellmuth, Bernd

2018-03-01

With dielectric-constant gas thermometry, the molar polarizability of helium, neon, and argon has been determined with relative standard uncertainties of about 2 parts per million. A series of isotherms measured with the three noble gases and two different experimental setups led to this unprecedented level of uncertainty. These data are crucial for scientists in the field of gas metrology, working on pressure and temperature standards. Furthermore, with the new benchmark values for neon and argon, theoretical calculations, today about 3 orders of magnitude larger in uncertainty, can be checked and improved.

Electronic structure and static dipole polarizability of C60-C240

International Nuclear Information System (INIS)

Zope, Rajendra R

2008-01-01

The electronic structure of C 60 -C 240 and its first-order response to a static electric field is studied by an all-electron density functional theory calculation using large polarized Gaussian basis sets. Our results show that the outer C 240 shell almost completely shields the inner C 60 as inferred from the practically identical values of dipole polarizability of the C 60 -C 240 onion (449 A 3 ) and that of the isolated C 240 fullerene (441 A 3 ). The C 60 -C 240 is thus a near-perfect Faraday cage

Dynamical polarizability of graphene irradiated by circularly polarized ac electric fields

DEFF Research Database (Denmark)

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

2012-01-01

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

Mastering VMware vSphere 5.5

CERN Document Server

Lowe, Scott; Guthrie, Forbes; Liebowitz, Matt; Atwell, Josh

2013-01-01

The 2013 edition of the bestselling vSphere book on the market Virtualization remains the hottest trend in the IT world, and VMware vSphere is the industry's most widely deployed virtualization solution. The demand for IT professionals skilled in virtualization and cloud-related technologies is great and expected to keep growing. This comprehensive Sybex guide covers all the features and capabilities of VMware vSphere, showing administrators step by step how to install, configure, operate, manage, and secure it. This perfect blend of hands-on instruction, conceptual explanation, and practic

Finding a source inside a sphere

International Nuclear Information System (INIS)

Tsitsas, N L; Martin, P A

2012-01-01

A sphere excited by an interior point source or a point dipole gives a simplified yet realistic model for studying a variety of applications in medical imaging. We suppose that there is an exterior field (transmission problem) and that the total field on the sphere is known. We give analytical inversion algorithms for determining the interior physical characteristics of the sphere as well as the location, strength and orientation of the source/dipole. We start with static problems (Laplace’s equation) and then proceed to acoustic problems (Helmholtz equation). (paper)

The effect of attractions on the structure of fused sphere chains confined between surfaces

International Nuclear Information System (INIS)

Patra, C.N.; Yethiraj, A.; Curro, J.G.

1999-01-01

The effect of attractive interactions on the behavior of polymers between surfaces is studied using Monte Carlo simulations. The molecules are modeled as fused sphere freely rotating chains with fixed bond lengths and bond angles; wall endash fluid and fluid endash fluid site endash site interaction potentials are of the hard sphere plus Yukawa form. For athermal chains the density at the surface (relative to the bulk) is depleted at low densities and enhanced at high densities. The introduction of a fluid endash fluid attraction causes a reduction of site density at the surface, and an introduction of a wall endash fluid attraction causes an enhancement of site density at the surface, compared to when these interactions are absent. When the wall endash fluid and fluid endash fluid attractions are of comparable strength, however, the depletion mechanism due to the fluid endash fluid attraction dominates. The center of mass profiles show the same trends as the site density profiles. Near the surface, the parallel and the perpendicular components of chain dimensions are different, which is explained in terms of a reorientation of chains. copyright 1999 American Institute of Physics. thinsp

Inquiry into thermodynamic behavior of hard sphere plus repulsive barrier of finite height.

Science.gov (United States)

Zhou, Shiqi; Solana, J R

2009-11-28

A bridge function approximation is proposed to close the Ornstein-Zernike (OZ) integral equation for fluids with purely repulsive potentials. The performance of the bridge function approximation is then tested by applying the approximation to two kinds of repulsive potentials, namely, the square shoulder potential and the triangle shoulder potential. An extensive comparison between simulation and the OZ approach is performed over a wide density range for the fluid phase and several temperatures. It is found that the agreement between the two routes is excellent for not too low temperatures and satisfactory for extremely low temperatures. Then, this globally trustworthy OZ approach is used to investigate the possible existence or not of a liquid anomaly, i.e., a liquid-liquid phase transition at low temperatures and negative values of the thermal expansion coefficient in certain region of the phase diagram. While the existence of the liquid anomaly in the square shoulder potential has been previously predicted by a traditional first-order thermodynamic perturbation theory (TPT), the present investigation indicates that the liquid-liquid phase transition disappears in the OZ approach, so that its prediction by the first-order TPT is only an artifact originating from the low temperature inadequacy of the first-order TPT. However, the OZ approach indeed predicts negative thermal expansion coefficients. The present bridge function approximation, free of adjustable parameters, is suitable to be used within the context of a recently proposed nonhard sphere perturbation scheme.

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.

IBM WebSphere Application Server 80 Administration Guide

CERN Document Server

Robinson, Steve

2011-01-01

IBM WebSphere Application Server 8.0 Administration Guide is a highly practical, example-driven tutorial. You will be introduced to WebSphere Application Server 8.0, and guided through configuration, deployment, and tuning for optimum performance. If you are an administrator who wants to get up and running with IBM WebSphere Application Server 8.0, then this book is not to be missed. Experience with WebSphere and Java would be an advantage, but is not essential.

A calculation of internal kinetic energy and polarizability of compressed argon from the statistical atom model

NARCIS (Netherlands)

Seldam, C.A. ten; Groot, S.R. de

1952-01-01

From Jensen's and Gombás' modification of the statistical Thomas-Fermi atom model, a theory for compressed atoms is developed by changing the boundary conditions. Internal kinetic energy and polarizability of argon are calculated as functions of pressure. At 1000 atm. an internal kinetic energy of

A novel synthesis of micrometer silica hollow sphere

International Nuclear Information System (INIS)

Pan Wen; Ye Junwei; Ning Guiling; Lin Yuan; Wang Jing

2009-01-01

Silica microcapsules (hollow spheres) were synthesized successfully by a novel CTAB-stabilized water/oil emulsion system mediated hydrothermal method. The addition of urea to a solution of aqueous phase was an essential step of the simple synthetic procedure of silica hollow spheres, which leads to the formation of silica hollow spheres with smooth shell during hydrothermal process. The intact hollow spheres were obtained by washing the as-synthesized solid products with distilled water to remove the organic components. A large amount of silanol groups were retained in the hollow spheres by this facile route without calcination. The morphologies and optical properties of the product were characterized by transmission electron microscopy, scanning electron microscopy (SEM) and Fourier transform infrared spectroscopy. Furthermore, on the basis of a series of SEM observations, phenomenological elucidation of a mechanism for the growth of the silica hollow spheres has been presented

Unsteady flow over a decelerating rotating sphere

Science.gov (United States)

Turkyilmazoglu, M.

2018-03-01

Unsteady flow analysis induced by a decelerating rotating sphere is the main concern of this paper. A revolving sphere in a still fluid is supposed to slow down at an angular velocity rate that is inversely proportional to time. The governing partial differential equations of motion are scaled in accordance with the literature, reducing to the well-documented von Kármán equations in the special circumstance near the pole. Both numerical and perturbation approaches are pursued to identify the velocity fields, shear stresses, and suction velocity far above the sphere. It is detected that an induced flow surrounding the sphere acts accordingly to adapt to the motion of the sphere up to some critical unsteadiness parameters at certain latitudes. Afterward, the decay rate of rotation ceases such that the flow at the remaining azimuths starts revolving freely. At a critical unsteadiness parameter corresponding to s = -0.681, the decelerating sphere rotates freely and requires no more torque. At a value of s exactly matching the rotating disk flow at the pole identified in the literature, the entire flow field around the sphere starts revolving faster than the disk itself. Increasing values of -s almost diminish the radial outflow. This results in jet flows in both the latitudinal and meridional directions, concentrated near the wall region. The presented mean flow results will be useful for analyzing the instability features of the flow, whether of a convective or absolute nature.

Reversible thermal gelation in soft spheres

DEFF Research Database (Denmark)

Kapnistos, M.; Vlassopoulos, D.; Fytas, G.

2000-01-01

Upon heating, concentrated solutions of star polymers and block copolymer micelles in a good solvent, representing soft spheres, undergo a reversible gelation. This phenomenon is attributed to the formation of clusters causing a partial dynamic arrest of the swollen interpenetrating spheres at hi...

Spheres of discharge of springs

Science.gov (United States)

Springer, Abraham E.; Stevens, Lawrence E.

2009-02-01

Although springs have been recognized as important, rare, and globally threatened ecosystems, there is as yet no consistent and comprehensive classification system or common lexicon for springs. In this paper, 12 spheres of discharge of springs are defined, sketched, displayed with photographs, and described relative to their hydrogeology of occurrence, and the microhabitats and ecosystems they support. A few of the spheres of discharge have been previously recognized and used by hydrogeologists for over 80 years, but others have only recently been defined geomorphologically. A comparison of these spheres of discharge to classification systems for wetlands, groundwater dependent ecosystems, karst hydrogeology, running waters, and other systems is provided. With a common lexicon for springs, hydrogeologists can provide more consistent guidance for springs ecosystem conservation, management, and restoration. As additional comprehensive inventories of the physical, biological, and cultural characteristics are conducted and analyzed, it will eventually be possible to associate spheres of discharge with discrete vegetation and aquatic invertebrate assemblages, and better understand the habitat requirements of rare or unique springs species. Given the elevated productivity and biodiversity of springs, and their highly threatened status, identification of geomorphic similarities among spring types is essential for conservation of these important ecosystems.

vSphere high performance cookbook

CERN Document Server

Sarkar, Prasenjit

2013-01-01

vSphere High Performance Cookbook is written in a practical, helpful style with numerous recipes focusing on answering and providing solutions to common, and not-so common, performance issues and problems.The book is primarily written for technical professionals with system administration skills and some VMware experience who wish to learn about advanced optimization and the configuration features and functions for vSphere 5.1.

Differential Calculus on Quantum Spheres

OpenAIRE

Welk, Martin

1998-01-01

We study covariant differential calculus on the quantum spheres S_q^2N-1. Two classification results for covariant first order differential calculi are proved. As an important step towards a description of the noncommutative geometry of the quantum spheres, a framework of covariant differential calculus is established, including a particular first order calculus obtained by factorization, higher order calculi and a symmetry concept.

Scattering characteristics of relativistically moving concentrically layered spheres

Science.gov (United States)

Garner, Timothy J.; Lakhtakia, Akhlesh; Breakall, James K.; Bohren, Craig F.

2018-02-01

The energy extinction cross section of a concentrically layered sphere varies with velocity as the Doppler shift moves the spectral content of the incident signal in the sphere's co-moving inertial reference frame toward or away from resonances of the sphere. Computations for hollow gold nanospheres show that the energy extinction cross section is high when the Doppler shift moves the incident signal's spectral content in the co-moving frame near the wavelength of the sphere's localized surface plasmon resonance. The energy extinction cross section of a three-layer sphere consisting of an olivine-silicate core surrounded by a porous and a magnetite layer, which is used to explain extinction caused by interstellar dust, also depends strongly on velocity. For this sphere, computations show that the energy extinction cross section is high when the Doppler shift moves the spectral content of the incident signal near either of olivine-silicate's two localized surface phonon resonances at 9.7 μm and 18 μm.

Instability of extremal relativistic charged spheres

International Nuclear Information System (INIS)

Anninos, Peter; Rothman, Tony

2002-01-01

With the question 'Can relativistic charged spheres form extremal black holes?' in mind, we investigate the properties of such spheres from a classical point of view. The investigation is carried out numerically by integrating the Oppenheimer-Volkov equation for relativistic charged fluid spheres and finding interior Reissner-Nordstroem solutions for these objects. We consider both constant density and adiabatic equations of state, as well as several possible charge distributions, and examine stability by both a normal mode and an energy analysis. In all cases, the stability limit for these spheres lies between the extremal (Q=M) limit and the black hole limit (R=R + ). That is, we find that charged spheres undergo gravitational collapse before they reach Q=M, suggesting that extremal Reissner-Nordstroem black holes produced by collapse are ruled out. A general proof of this statement would support a strong form of the cosmic censorship hypothesis, excluding not only stable naked singularities, but stable extremal black holes. The numerical results also indicate that although the interior mass-energy m(R) obeys the usual m/R + as Q→M. In the Appendix we also argue that Hawking radiation will not lead to an extremal Reissner-Nordstroem black hole. All our results are consistent with the third law of black hole dynamics, as currently understood

AIE-doped poly(ionic liquid) photonic spheres: a single sphere-based customizable sensing platform for the discrimination of multi-analytes.

Science.gov (United States)

Zhang, Wanlin; Gao, Ning; Cui, Jiecheng; Wang, Chen; Wang, Shiqiang; Zhang, Guanxin; Dong, Xiaobiao; Zhang, Deqing; Li, Guangtao

2017-09-01

By simultaneously exploiting the unique properties of ionic liquids and aggregation-induced emission (AIE) luminogens, as well as photonic structures, a novel customizable sensing system for multi-analytes was developed based on a single AIE-doped poly(ionic liquid) photonic sphere. It was found that due to the extraordinary multiple intermolecular interactions involved in the ionic liquid units, one single sphere could differentially interact with broader classes of analytes, thus generating response patterns with remarkable diversity. Moreover, the optical properties of both the AIE luminogen and photonic structure integrated in the poly(ionic liquid) sphere provide multidimensional signal channels for transducing the involved recognition process in a complementary manner and the acquisition of abundant and sufficient sensing information could be easily achieved on only one sphere sensor element. More importantly, the sensing performance of our poly(ionic liquid) photonic sphere is designable and customizable through a simple ion-exchange reaction and target-oriented multi-analyte sensing can be conveniently realized using a selective receptor species, such as counterions, showing great flexibility and extendibility. The power of our single sphere-based customizable sensing system was exemplified by the successful on-demand detection and discrimination of four multi-analyte challenge systems: all 20 natural amino acids, nine important phosphate derivatives, ten metal ions and three pairs of enantiomers. To further demonstrate the potential of our spheres for real-life application, 20 amino acids in human urine and their 26 unprecedented complex mixtures were also discriminated between by the single sphere-based array.

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

Science.gov (United States)

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.

Elastic spheres can walk on water.

Science.gov (United States)

Belden, Jesse; Hurd, Randy C; Jandron, Michael A; Bower, Allan F; Truscott, Tadd T

2016-02-04

Incited by public fascination and engineering application, water-skipping of rigid stones and spheres has received considerable study. While these objects can be coaxed to ricochet, elastic spheres demonstrate superior water-skipping ability, but little is known about the effect of large material compliance on water impact physics. Here we show that upon water impact, very compliant spheres naturally assume a disk-like geometry and dynamic orientation that are favourable for water-skipping. Experiments and numerical modelling reveal that the initial spherical shape evolves as elastic waves propagate through the material. We find that the skipping dynamics are governed by the wave propagation speed and by the ratio of material shear modulus to hydrodynamic pressure. With these insights, we explain why softer spheres skip more easily than stiffer ones. Our results advance understanding of fluid-elastic body interaction during water impact, which could benefit inflatable craft modelling and, more playfully, design of elastic aquatic toys.

Movements of a Sphere Moving Over Smooth and Rough Inclines

Science.gov (United States)

Jan, Chyan-Deng

1992-01-01

The steady movements of a sphere over a rough incline in air, and over smooth and rough inclines in a liquid were studied theoretically and experimentally. The principle of energy conservation was used to analyze the translation velocities, rolling resistances, and drag coefficients of a sphere moving over the inclines. The rolling resistance to the movement of a sphere from the rough incline was presumed to be caused by collisions and frictional slidings. A varnished wooden board was placed on the bottom of an experimental tilting flume to form a smooth incline and a layer of spheres identical to the sphere moving over them was placed on the smooth wooden board to form a rough incline. Spheres used in the experiments were glass spheres, steel spheres, and golf balls. Experiments show that a sphere moving over a rough incline with negligible fluid drag in air can reach a constant translation velocity. This constant velocity was found to be proportional to the bed inclination (between 11 ^circ and 21^circ) and the square root of the sphere's diameter, but seemingly independent of the sphere's specific gravity. Two empirical coefficients in the theoretical expression of the sphere's translation velocity were determined by experiments. The collision and friction parts of the shear stress exerted on the interface between the moving sphere and rough incline were determined. The ratio of collision to friction parts appears to increase with increase in the bed inclination. These two parts seem to be of the same order of magnitude. The rolling resistances and the relations between the drag coefficient and Reynolds number for a sphere moving over smooth and rough inclines in a liquid, such as water or salad oil, were determined by a regression analysis based on experimental data. It was found that the drag coefficient for a sphere over the rough incline is larger than that for a sphere over the smooth incline, and both of which are much larger than that for a sphere in free

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

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 dipoles on the Bloch sphere

OpenAIRE

Vutha, Amar C.

2014-01-01

The time evolution of a two-level quantum mechanical system can be geometrically described using the Bloch sphere. By mapping the Bloch sphere evolution onto the dynamics of oscillating electric dipoles, we provide a physically intuitive link between classical electromagnetism and the electric dipole transitions of atomic & molecular physics.

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

International Nuclear Information System (INIS)

Tkach, M.V.

2002-01-01

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

Human postprandial gastric emptying of 1-3-millimeter spheres

International Nuclear Information System (INIS)

Meyer, J.H.; Elashoff, J.; Porter-Fink, V.; Dressman, J.; Amidon, G.L.

1988-01-01

Microspheres of pancreatin should empty from the stomachs of patients with pancreatic insufficiency as fast as food. The present study was undertaken in 26 healthy subjects to identify the size of spheres that would empty from the stomach with food and to determine whether different meals alter this size. Spheres of predefined sizes were labeled with /sup 113m/In or /sup 99m/Tc. Using a gamma-camera, we studied the concurrent gastric emptying of spheres labeled with /sup 113m/In and of chicken liver labeled with /sup 99m/Tc in 100-g, 154-kcal or 420-g, 919-kcal meals, or the concurrent emptying of 1-mm vs. larger spheres. One-millimeter spheres emptied consistently (p less than 0.01, paired t-test) faster than 2.4- or 3.2-mm spheres when ingested together with either the 420- or 100-g meals. Thus, in the 1-3-mm range of diameters, sphere size was a more important determinant of sphere emptying than meal size. Statistical analyses indicated that spheres 1.4 +/- 0.3 mm in diameter with a density of 1 empty at the same rate as /sup 99m/Tc-liver. Our data indicate some commercially marketed microspheres of pancreatin will empty too slowly to be effective in digestion of food

Human postprandial gastric emptying of 1-3-millimeter spheres

Energy Technology Data Exchange (ETDEWEB)

Meyer, J.H.; Elashoff, J.; Porter-Fink, V.; Dressman, J.; Amidon, G.L.

1988-06-01

Microspheres of pancreatin should empty from the stomachs of patients with pancreatic insufficiency as fast as food. The present study was undertaken in 26 healthy subjects to identify the size of spheres that would empty from the stomach with food and to determine whether different meals alter this size. Spheres of predefined sizes were labeled with /sup 113m/In or /sup 99m/Tc. Using a gamma-camera, we studied the concurrent gastric emptying of spheres labeled with /sup 113m/In and of chicken liver labeled with /sup 99m/Tc in 100-g, 154-kcal or 420-g, 919-kcal meals, or the concurrent emptying of 1-mm vs. larger spheres. One-millimeter spheres emptied consistently (p less than 0.01, paired t-test) faster than 2.4- or 3.2-mm spheres when ingested together with either the 420- or 100-g meals. Thus, in the 1-3-mm range of diameters, sphere size was a more important determinant of sphere emptying than meal size. Statistical analyses indicated that spheres 1.4 +/- 0.3 mm in diameter with a density of 1 empty at the same rate as /sup 99m/Tc-liver. Our data indicate some commercially marketed microspheres of pancreatin will empty too slowly to be effective in digestion of food.

Electric dipoles on the Bloch sphere

International Nuclear Information System (INIS)

Vutha, Amar C

2015-01-01

The time evolution of a two-level quantum mechanical system can be geometrically described using the Bloch sphere. By mapping the Bloch sphere evolution onto the dynamics of oscillating electric dipoles, we provide a physically intuitive link between classical electromagnetism and the electric dipole transitions of atomic and molecular physics. (paper)

Troubleshooting vSphere storage

CERN Document Server

Preston, Mike

2013-01-01

This is a step-by-step example-oriented tutorial aimed at showing the reader how to troubleshoot a variety of vSphere storage problems, and providing the reader with solutions that can be completed with minimal effort and time in order to limit damage to work.If you are a vSphere administrator, this is the book for you. This book will provide you with 'need to know' information about the various storage transports that ESXi utilizes, the tools and techniques we can use to identify problems, and the fundamental knowledge and steps to take to troubleshoot storage-related issues. Prior knowledge

The Separate Spheres Model of Gendered Inequality.

Science.gov (United States)

Miller, Andrea L; Borgida, Eugene

2016-01-01

Research on role congruity theory and descriptive and prescriptive stereotypes has established that when men and women violate gender stereotypes by crossing spheres, with women pursuing career success and men contributing to domestic labor, they face backlash and economic penalties. Less is known, however, about the types of individuals who are most likely to engage in these forms of discrimination and the types of situations in which this is most likely to occur. We propose that psychological research will benefit from supplementing existing research approaches with an individual differences model of support for separate spheres for men and women. This model allows psychologists to examine individual differences in support for separate spheres as they interact with situational and contextual forces. The separate spheres ideology (SSI) has existed as a cultural idea for many years but has not been operationalized or modeled in social psychology. The Separate Spheres Model presents the SSI as a new psychological construct characterized by individual differences and a motivated system-justifying function, operationalizes the ideology with a new scale measure, and models the ideology as a predictor of some important gendered outcomes in society. As a first step toward developing the Separate Spheres Model, we develop a new measure of individuals' endorsement of the SSI and demonstrate its reliability, convergent validity, and incremental predictive validity. We provide support for the novel hypotheses that the SSI predicts attitudes regarding workplace flexibility accommodations, income distribution within families between male and female partners, distribution of labor between work and family spheres, and discriminatory workplace behaviors. Finally, we provide experimental support for the hypothesis that the SSI is a motivated, system-justifying ideology.

The Separate Spheres Model of Gendered Inequality.

Directory of Open Access Journals (Sweden)

Andrea L Miller

Full Text Available Research on role congruity theory and descriptive and prescriptive stereotypes has established that when men and women violate gender stereotypes by crossing spheres, with women pursuing career success and men contributing to domestic labor, they face backlash and economic penalties. Less is known, however, about the types of individuals who are most likely to engage in these forms of discrimination and the types of situations in which this is most likely to occur. We propose that psychological research will benefit from supplementing existing research approaches with an individual differences model of support for separate spheres for men and women. This model allows psychologists to examine individual differences in support for separate spheres as they interact with situational and contextual forces. The separate spheres ideology (SSI has existed as a cultural idea for many years but has not been operationalized or modeled in social psychology. The Separate Spheres Model presents the SSI as a new psychological construct characterized by individual differences and a motivated system-justifying function, operationalizes the ideology with a new scale measure, and models the ideology as a predictor of some important gendered outcomes in society. As a first step toward developing the Separate Spheres Model, we develop a new measure of individuals' endorsement of the SSI and demonstrate its reliability, convergent validity, and incremental predictive validity. We provide support for the novel hypotheses that the SSI predicts attitudes regarding workplace flexibility accommodations, income distribution within families between male and female partners, distribution of labor between work and family spheres, and discriminatory workplace behaviors. Finally, we provide experimental support for the hypothesis that the SSI is a motivated, system-justifying ideology.

The Separate Spheres Model of Gendered Inequality

Science.gov (United States)

Miller, Andrea L.; Borgida, Eugene

2016-01-01

Research on role congruity theory and descriptive and prescriptive stereotypes has established that when men and women violate gender stereotypes by crossing spheres, with women pursuing career success and men contributing to domestic labor, they face backlash and economic penalties. Less is known, however, about the types of individuals who are most likely to engage in these forms of discrimination and the types of situations in which this is most likely to occur. We propose that psychological research will benefit from supplementing existing research approaches with an individual differences model of support for separate spheres for men and women. This model allows psychologists to examine individual differences in support for separate spheres as they interact with situational and contextual forces. The separate spheres ideology (SSI) has existed as a cultural idea for many years but has not been operationalized or modeled in social psychology. The Separate Spheres Model presents the SSI as a new psychological construct characterized by individual differences and a motivated system-justifying function, operationalizes the ideology with a new scale measure, and models the ideology as a predictor of some important gendered outcomes in society. As a first step toward developing the Separate Spheres Model, we develop a new measure of individuals’ endorsement of the SSI and demonstrate its reliability, convergent validity, and incremental predictive validity. We provide support for the novel hypotheses that the SSI predicts attitudes regarding workplace flexibility accommodations, income distribution within families between male and female partners, distribution of labor between work and family spheres, and discriminatory workplace behaviors. Finally, we provide experimental support for the hypothesis that the SSI is a motivated, system-justifying ideology. PMID:26800454

Ni hollow spheres as catalysts for methanol and ethanol electrooxidation

Energy Technology Data Exchange (ETDEWEB)

Xu, Changwei [Department of Chemistry and Institute of Nanochemistry, Jinan University, Guangzhou 510632 (China); School of Mechanical and Aerospace Engineering, Nanyang Technological University, Singapore 639798 (Singapore); Hu, Yonghong; Rong, Jianhua; Liu, Yingliang [Department of Chemistry and Institute of Nanochemistry, Jinan University, Guangzhou 510632 (China); Jiang, San Ping [School of Mechanical and Aerospace Engineering, Nanyang Technological University, Singapore 639798 (Singapore)

2007-08-15

In this paper, we successfully synthesized Ni hollow spheres consisting of needle-like nickel particles by using silica spheres as template with gold nanoparticles seeding method. The Ni hollow spheres are applied to methanol and ethanol electrooxidation in alkaline media. The results show that the Ni hollow spheres give a very high activity for alcohol electrooxidation at a very low nickel loading of 0.10 mg cm{sup -2}. The current on Ni hollow spheres is much higher than that on Ni particles. The onset potential and peak potential on Ni hollow spheres are more negative than that on Ni particles for methanol and ethanol electrooxidation. The Ni hollow spheres may be of great potential in alcohol sensor and direct alcohol fuel cells. (author)

VMware vSphere 5.5 cookbook

CERN Document Server

G B, Abhilash

2015-01-01

This is an excellent handbook for system administrators, support professionals, or for anyone intending to give themselves a headstart in learning how to install, configure, and manage a vSphere environment. It is also a good task-oriented reference guide for consultants or infrastructure architects who design and deploy vSphere environments.

Acoustic levitation of a large solid sphere

International Nuclear Information System (INIS)

Andrade, Marco A. B.; Bernassau, Anne L.; Adamowski, Julio C.

2016-01-01

We demonstrate that acoustic levitation can levitate spherical objects much larger than the acoustic wavelength in air. The acoustic levitation of an expanded polystyrene sphere of 50 mm in diameter, corresponding to 3.6 times the wavelength, is achieved by using three 25 kHz ultrasonic transducers arranged in a tripod fashion. In this configuration, a standing wave is created between the transducers and the sphere. The axial acoustic radiation force generated by each transducer on the sphere was modeled numerically as a function of the distance between the sphere and the transducer. The theoretical acoustic radiation force was verified experimentally in a setup consisting of an electronic scale and an ultrasonic transducer mounted on a motorized linear stage. The comparison between the numerical and experimental acoustic radiation forces presents a good agreement.

Acoustic levitation of a large solid sphere

Energy Technology Data Exchange (ETDEWEB)

Andrade, Marco A. B., E-mail: marcobrizzotti@gmail.com [Institute of Physics, University of São Paulo, São Paulo 05508-090 (Brazil); Bernassau, Anne L. [School of Engineering and Physical Sciences, Heriot-Watt University, Edinburgh EH14 4AS (United Kingdom); Adamowski, Julio C. [Department of Mechatronics and Mechanical Systems Engineering, Escola Politécnica, University of São Paulo, São Paulo 05508-030 (Brazil)

2016-07-25

We demonstrate that acoustic levitation can levitate spherical objects much larger than the acoustic wavelength in air. The acoustic levitation of an expanded polystyrene sphere of 50 mm in diameter, corresponding to 3.6 times the wavelength, is achieved by using three 25 kHz ultrasonic transducers arranged in a tripod fashion. In this configuration, a standing wave is created between the transducers and the sphere. The axial acoustic radiation force generated by each transducer on the sphere was modeled numerically as a function of the distance between the sphere and the transducer. The theoretical acoustic radiation force was verified experimentally in a setup consisting of an electronic scale and an ultrasonic transducer mounted on a motorized linear stage. The comparison between the numerical and experimental acoustic radiation forces presents a good agreement.

Acoustic levitation of a large solid sphere

Science.gov (United States)

Andrade, Marco A. B.; Bernassau, Anne L.; Adamowski, Julio C.

2016-07-01

We demonstrate that acoustic levitation can levitate spherical objects much larger than the acoustic wavelength in air. The acoustic levitation of an expanded polystyrene sphere of 50 mm in diameter, corresponding to 3.6 times the wavelength, is achieved by using three 25 kHz ultrasonic transducers arranged in a tripod fashion. In this configuration, a standing wave is created between the transducers and the sphere. The axial acoustic radiation force generated by each transducer on the sphere was modeled numerically as a function of the distance between the sphere and the transducer. The theoretical acoustic radiation force was verified experimentally in a setup consisting of an electronic scale and an ultrasonic transducer mounted on a motorized linear stage. The comparison between the numerical and experimental acoustic radiation forces presents a good agreement.

Squeeze flow between a sphere and a textured wall

Energy Technology Data Exchange (ETDEWEB)

Chastel, T.; Mongruel, A., E-mail: anne.mongruel@upmc.fr [Physique et Mécanique des Milieux Hétérogènes, UMR 7636 CNRS–ESPCI, Université Pierre et Marie Curie–Université Paris-Diderot, 10 rue Vauquelin, 75231 Paris Cedex 05 (France)

2016-02-15

The motion of a millimetric sphere, translating in a viscous fluid towards a wettable textured wall, is investigated experimentally. The textures consist of square arrays of cylindrical or square micro-pillars, the height, width, and spacing of which are varied, keeping the periodicity small compared to the sphere radius. An interferometric device is used to measure the sphere vertical displacement, for distances between the sphere and the base of the pillars smaller than 0.1 sphere radius, and with a resolution of 200 nm. At a given distance from the top of the pillars, the sphere velocity is found to be significantly larger than the corresponding velocity for a smooth solid wall. A squeeze flow model of two adjacent fluid layers is developed in the lubrication approximation, one fluid layer having an effective viscosity that reflects the viscous dissipation through the array of pillars. The pressure field in the gap between the sphere and the textured surface is then used to obtain the drag force on the sphere and hence its velocity. Adjustment of the model to the velocity measurements yields the effective viscosity for a given texture. Finally, a correlation between the effective viscosity and the geometry of the pillar array is proposed.

Computing variational bounds for flow through random aggregates of Spheres

International Nuclear Information System (INIS)

Berryman, J.G.

1983-01-01

Known formulas for variational bounds on Darcy's constant for slow flow through porous media depend on two-point and three-poiint spatial correlation functions. Certain bounds due to Prager and Doi depending only a two-point correlation functions have been calculated for the first time for random aggregates of spheres with packing fractions (eta) up to eta = 0.64. Three radial distribution functions for hard spheres were tested for eta up to 0.49: (1) the uniform distribution or ''well-stirred approximation,'' (2) the Percus Yevick approximation, and (3) the semi-empirical distribution of Verlet and Weis. The empirical radial distribution functions of Benett andd Finney were used for packing fractions near the random-close-packing limit (eta/sub RCP/dapprox.0.64). An accurate multidimensional Monte Carlo integration method (VEGAS) developed by Lepage was used to compute the required two-point correlation functions. The results show that Doi's bounds are preferred for eta>0.10 while Prager's bounds are preferred for eta>0.10. The ''upper bounds'' computed using the well-stirred approximation actually become negative (which is physically impossible) as eta increases, indicating the very limited value of this approximation. The other two choices of radial distribution function give reasonable results for eta up to 0.49. However, these bounds do not decrease with eta as fast as expected for large eta. It is concluded that variational bounds dependent on three-point correlation functions are required to obtain more accurate bounds on Darcy's constant for large eta

To semi-centenary anniversary of discovering the Schwinger scattering and starting the first works on neutron polarizability

International Nuclear Information System (INIS)

Alexandrov, Yu.A.

2006-01-01

The theory of neutron Schwinger scattering was proposed and developed by Schwinger in 1948, but despite multiple efforts, the experimental discovery of this phenomenon was made eight years later. Currently, Schwinger scattering should be accounted for in many precise neutron experiments, for example, while studying the electromagnetic interaction of neutrons with nuclei. By means of Schwinger scattering it is possible to measure the degree of polarization of the initial beam even at particle energies of 1 GeV order. The concept of neutron polarizability was introduced as additional natural phenomenon indicating the nucleon space structure after the first Hofstadter's experiments (1953-1954). The neutron polarizability was detected in a small-angle neutron scattering experiment in 1957. However, the serious contradiction between the results obtained in megaelectronvolt and kiloelectronvolt neutron energy ranges was explained only in 2001. It is also shown that existent small-angle neutron experiments at megaelectronvolt energy by heavy nuclei do not confirm the idea of (n+3)-dimensional gravity

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

SPHERES: From Ground Development to Operations on ISS

Science.gov (United States)

Katterhagen, A.

2015-01-01

SPHERES (Synchronized Position Hold Engage and Reorient Experimental Satellites) is an internal International Space Station (ISS) Facility that supports multiple investigations for the development of multi-spacecraft and robotic control algorithms. The SPHERES Facility on ISS is managed and operated by the SPHERES National Lab Facility at NASA Ames Research Center (ARC) at Moffett Field California. The SPHERES Facility on ISS consists of three self-contained eight-inch diameter free-floating satellites which perform the various flight algorithms and serve as a platform to support the integration of experimental hardware. To help make science a reality on the ISS, the SPHERES ARC team supports a Guest Scientist Program (GSP). This program allows anyone with new science the possibility to interface with the SPHERES team and hardware. In addition to highlighting the available SPHERES hardware on ISS and on the ground, this presentation will also highlight ground support, facilities, and resources available to guest researchers. Investigations on the ISS evolve through four main phases: Strategic, Tactical, Operations, and Post Operations. The Strategic Phase encompasses early planning beginning with initial contact by the Principle Investigator (PI) and the SPHERES program who may work with the PI to assess what assistance the PI may need. Once the basic parameters are understood, the investigation moves to the Tactical Phase which involves more detailed planning, development, and testing. Depending on the nature of the investigation, the tactical phase may be split into the Lab Tactical Phase or the ISS Tactical Phase due to the difference in requirements for the two destinations. The Operations Phase is when the actual science is performed; this can be either in the lab, or on the ISS. The Post Operations Phase encompasses data analysis and distribution, and generation of summary status and reports. The SPHERES Operations and Engineering teams at ARC is composed of

The quantum 2-sphere as a complex quantum manifold

International Nuclear Information System (INIS)

Chu Chongsun; Ho Peiming; Zumino, B.

1996-01-01

We describe the quantum sphere of Podles for c=0 by means of a stereographic projection which is analogous to that which exibits the classical sphere as a complex manifold. We show that the algebra of functions and the differential calculus on the sphere are covariant under the coaction of fractional transformations with SU q (2) coefficients as well as under the action of SU q (2) vector fields. Going to the classical limit we obtain the Poisson sphere. Finally, we study the invariant integration of functions on the sphere and find its relation with the translationally invariant integration on the complex quantum plane. (orig.)

Structure of colloidal sphere-plate mixtures

International Nuclear Information System (INIS)

Doshi, N; Cinacchi, G; Van Duijneveldt, J S; Cosgrove, T; Prescott, S W; Grillo, I; Phipps, J; Gittins, D I

2011-01-01

In addition to containing spherical pigment particles, coatings usually contain plate-like clay particles. It is thought that these improve the opacity of the paint film by providing an efficient spacing of the pigment particles. This observation is counterintuitive, as suspensions of particles of different shapes and sizes tend to phase separate on increase of concentration. In order to clarify this matter a model colloidal system is studied here, with a sphere-plate diameter ratio similar to that found in paints. For dilute suspensions, small angle neutron scattering revealed that the addition of plates leads to enhanced density fluctuations of the spheres, in agreement with new theoretical predictions. On increasing the total colloid concentration the plates and spheres phase separate due to the disparity in their shape. This is in agreement with previous theoretical and experimental work on colloidal sphere-plate mixtures, where one particle acts as a depleting agent. The fact that no large scale phase separation is observed in coatings is ascribed to dynamic arrest in intimately mixed, or possibly micro-phase separated structures, at elevated concentration.

Structure of colloidal sphere-plate mixtures

Energy Technology Data Exchange (ETDEWEB)

Doshi, N; Cinacchi, G; Van Duijneveldt, J S; Cosgrove, T; Prescott, S W [School of Chemistry, University of Bristol, Bristol BS8 1TS (United Kingdom); Grillo, I [Institut Laue-Langevin, 6 rue Jules Horowitz BP 156, 38042 Grenoble Cedex 9 (France); Phipps, J [Imerys Minerals Ltd, Par Moor Centre, Par Moor Road, Par, Cornwall PL24 2SQ (United Kingdom); Gittins, D I, E-mail: Giorgio.Cinacchi@bristol.ac.uk, E-mail: J.S.van-Duijneveldt@bristol.ac.uk [Imerys Performance and Filtration Minerals Ltd, 130 Castilian Drive, Goleta, CA 93117 (United States)

2011-05-18

In addition to containing spherical pigment particles, coatings usually contain plate-like clay particles. It is thought that these improve the opacity of the paint film by providing an efficient spacing of the pigment particles. This observation is counterintuitive, as suspensions of particles of different shapes and sizes tend to phase separate on increase of concentration. In order to clarify this matter a model colloidal system is studied here, with a sphere-plate diameter ratio similar to that found in paints. For dilute suspensions, small angle neutron scattering revealed that the addition of plates leads to enhanced density fluctuations of the spheres, in agreement with new theoretical predictions. On increasing the total colloid concentration the plates and spheres phase separate due to the disparity in their shape. This is in agreement with previous theoretical and experimental work on colloidal sphere-plate mixtures, where one particle acts as a depleting agent. The fact that no large scale phase separation is observed in coatings is ascribed to dynamic arrest in intimately mixed, or possibly micro-phase separated structures, at elevated concentration.

vSphere virtual machine management

CERN Document Server

Fitzhugh, Rebecca

2014-01-01

This book follows a step-by-step tutorial approach with some real-world scenarios that vSphere businesses will be required to overcome every day. This book also discusses creating and configuring virtual machines and also covers monitoring virtual machine performance and resource allocation options. This book is for VMware administrators who want to build their knowledge of virtual machine administration and configuration. It's assumed that you have some experience with virtualization administration and vSphere.

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

Science.gov (United States)

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

2015-07-15

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

Hyperuniformity, quasi-long-range correlations, and void-space constraints in maximally random jammed particle packings. I. Polydisperse spheres.

Science.gov (United States)

Zachary, Chase E; Jiao, Yang; Torquato, Salvatore

2011-05-01

Hyperuniform many-particle distributions possess a local number variance that grows more slowly than the volume of an observation window, implying that the local density is effectively homogeneous beyond a few characteristic length scales. Previous work on maximally random strictly jammed sphere packings in three dimensions has shown that these systems are hyperuniform and possess unusual quasi-long-range pair correlations decaying as r(-4), resulting in anomalous logarithmic growth in the number variance. However, recent work on maximally random jammed sphere packings with a size distribution has suggested that such quasi-long-range correlations and hyperuniformity are not universal among jammed hard-particle systems. In this paper, we show that such systems are indeed hyperuniform with signature quasi-long-range correlations by characterizing the more general local-volume-fraction fluctuations. We argue that the regularity of the void space induced by the constraints of saturation and strict jamming overcomes the local inhomogeneity of the disk centers to induce hyperuniformity in the medium with a linear small-wave-number nonanalytic behavior in the spectral density, resulting in quasi-long-range spatial correlations scaling with r(-(d+1)) in d Euclidean space dimensions. A numerical and analytical analysis of the pore-size distribution for a binary maximally random jammed system in addition to a local characterization of the n-particle loops governing the void space surrounding the inclusions is presented in support of our argument. This paper is the first part of a series of two papers considering the relationships among hyperuniformity, jamming, and regularity of the void space in hard-particle packings.

Hydrodynamic interaction between bacteria and passive sphere

Science.gov (United States)

Zhang, Bokai; Ding, Yang; Xu, Xinliang

2017-11-01

Understanding hydrodynamic interaction between bacteria and passive sphere is important for identifying rheological properties of bacterial and colloidal suspension. Over the past few years, scientists mainly focused on bacterial influences on tracer particle diffusion or hydrodynamic capture of a bacteria around stationary boundary. Here, we use superposition of singularities and regularized method to study changes in bacterial swimming velocity and passive sphere diffusion, simultaneously. On this basis, we present a simple two-bead model that gives a unified interpretation of passive sphere diffusion and bacterial swimming. The model attributes both variation of passive sphere diffusion and changes of speed of bacteria to an effective mobility. Using the effective mobility of bacterial head and tail as an input function, the calculations are consistent with simulation results at a broad range of tracer diameters, incident angles and bacterial shapes.

Development of a new-generation active falling sphere

Science.gov (United States)

Croskey, C. L.; Mitchell, J. D.; Schiano, J. L.; Kenkre, N. V.; Cresci, D. J.

1997-01-01

A new generation falling sphere, designed to measure winds and temperatures, is described. This sphere combines nanotechnology accelerometers and GaAs radiofrequency transmitters in a 100 g to 150 g package. This new instrumentation can be added to the standard inflatable sphere launched by a rocket or separately deployed from a larger rocket in which it is carried as part of a much larger scientific instrument package.

Musica Universalis or the Music of the Spheres

Science.gov (United States)

Birat, Jean-Pierre

2018-06-01

The Music of the Spheres was a model of the universe proposed by Pythagoras and Aristotle, which explained cosmology in terms of spheres to which the sun, the moon and the planets were pinned, while their motion was driven by something akin to music. Modern thinking, related to ecology and industrial ecology, has metaphorically breathed life back into this old model by speaking about spheres again: biosphere, geosphere, anthroposphere, technosphere, hydrosphere, cryosphere, atmosphere, etc. Sustainable development also speaks about its three pillars (economy, environment, society) represented in a Venn diagram as intersecting circles (or spheres). All these models differ from the models of physicists, as they are more conceptual diagrams than a representation of the world as it is. Thus, they remind us of the old Music of the Spheres model. They also stress connections, exchanges, equilibria between the spheres - or the lack of them -, like Pythagoras' music. The presentation will discuss these various approaches, see how they match to some extent, but also how they do not show a perfect fit. Analyzing what happens at the boundaries of the spheres, where they overlap or penetrate into each other, is a powerful way to analyze the connection between technology, society, life and ecosystems. It can also help discuss pollution, ecotoxicology and explore global solutions. This article was given as a keynote lecture at the EMERC 2017 (First International Conference on Energy and Material Efficiency), organized by ISIJ in Kobe, Japan, 11-13 October, 2017.

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

International Nuclear Information System (INIS)

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

2014-01-01

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

Static electric dipole polarizabilities of An(5+/6+) and AnO2 (+/2+) (An = U, Np, and Pu) ions.

Science.gov (United States)

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

2014-12-21

The parallel components of static electric dipole polarizabilities have been calculated for the lowest lying spin-orbit states of the penta- and hexavalent oxidation states of the actinides (An) U, Np, and Pu, in both their atomic and molecular diyl ion forms (An(5+/6+) and AnO2 (+/2+)) using the numerical finite-field technique within a four-component relativistic framework. The four-component Dirac-Hartree-Fock method formed the reference for MP2 and CCSD(T) calculations, while multireference Fock space coupled-cluster (FSCC), intermediate Hamiltonian Fock space coupled-cluster (IH-FSCC) and Kramers restricted configuration interaction (KRCI) methods were used to incorporate additional electron correlation. It is observed that electron correlation has significant (∼5 a.u.(3)) impact upon the parallel component of the polarizabilities of the diyls. To the best of our knowledge, these quantities have not been previously reported and they can serve as reference values in the determination of various electronic and response properties (for example intermolecular forces, optical properties, etc.) relevant to the nuclear fuel cycle and material science applications. The highest quality numbers for the parallel components (αzz) of the polarizability for the lowest Ω levels corresponding to the ground electronic states are (in a.u.(3)) 44.15 and 41.17 for UO2 (+) and UO2 (2+), respectively, 45.64 and 41.42 for NpO2 (+) and NpO2 (2+), respectively, and 47.15 for the PuO2 (+) ion.

Hardy type inequalities on the sphere

Directory of Open Access Journals (Sweden)

Xiaomei Sun

2017-06-01

Full Text Available Abstract In this paper, we consider the L p $L^{p}$ -Hardy inequalities on the sphere. By the divergence theorem, we establish the L p $L^{p}$ -Hardy inequalities on the sphere. Furthermore, we also obtain their best constants. Our results can be regarded as the extension of Xiao’s (J. Math. Inequal. 10:793-805, 2016.

Glass transition in soft-sphere dispersions

International Nuclear Information System (INIS)

RamIrez-Gonzalez, P E; Medina-Noyola, M

2009-01-01

The concept of dynamic equivalence among mono-disperse soft-sphere fluids is employed in the framework of the self-consistent generalized Langevin equation (SCGLE) theory of colloid dynamics to calculate the ideal glass transition phase diagram of model soft-sphere colloidal dispersions in the softness-concentration state space. The slow dynamics predicted by this theory near the glass transition is compared with available experimental data for the decay of the intermediate scattering function of colloidal dispersions of soft-microgel particles. Increasing deviations from this simple scheme occur for increasingly softer potentials, and this is studied here using the Rogers-Young static structure factor of the soft-sphere systems as the input of the SCGLE theory, without assuming a priori the validity of the equivalence principle above.

Facile synthesis and microwave absorbability of C@Ni–NiO core–shell hybrid solid sphere and multi-shelled NiO hollow sphere

International Nuclear Information System (INIS)

Wu, Hongjing; Wu, Guanglei; Wu, Qiaofeng; Wang, Liuding

2014-01-01

We reported the preparation of C@Ni–NiO core–shell hybrid solid spheres or multi-shelled NiO hollow spheres by combining a facile hydrothermal route with a calcination process in H 2 or air atmosphere, respectively. The synthesized C@Ni–NiO core–shell solid spheres with diameters of approximately 2–6 μm were in fact built from dense NiO nanoparticles coated by random two-dimensional metal Ni nanosheets without any visible pores. The multi-shelled NiO hollow spheres were built from particle-like ligaments and there are a lot of pores with size of several nanometers on the surface. Combined Raman spectra with X-ray photoelectron spectra (XPS), it suggested that the defects in the samples play a limited role in the dielectric loss. Compared with the other samples, the permeability of the samples calcined in H 2 and air was increased slightly and the natural resonance frequency shifted to higher frequency (7, 11 and 14 GHz, respectively), leading to an enhancement of microwave absorption property. For the sample calcined in H 2 , an optimal reflection loss less than − 10 was obtained at 7 GHz with a matching thickness of 5.0 mm. Our study demonstrated the potential application of C@Ni–NiO core–shell hybrid solid sphere or multi-shelled NiO hollow sphere as a more efficient electromagnetic (EM) wave absorber. - Highlights: • C@Ni–NiO core–shell hybrid solid sphere was synthesized by a facile method. • Multi-shelled NiO hollow sphere was synthesized by a facile method. • It suggested that the defects in the samples play a limited role in dielectric loss. • The permeability of the samples calcined in H 2 and air was increased. • Microwave absorbability of C@Ni–NiO core–shell hybrid solid sphere was investigated

Validation of PM6 & PM7 semiempirical methods on polarizability calculations

Science.gov (United States)

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

2015-06-01

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

Validation of PM6 & PM7 semiempirical methods on polarizability calculations

Energy Technology Data Exchange (ETDEWEB)

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

2015-06-24

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

Validation of PM6 & PM7 semiempirical methods on polarizability calculations

International Nuclear Information System (INIS)

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

2015-01-01

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

Diagnosis of a Poorly Performing Liquid Hydrogen Bulk Storage Sphere

Science.gov (United States)

Krenn, Angela G.

2011-01-01

There are two 850,000 gallon Liquid Hydrogen (LH2) storage spheres used to support the Space Shuttle Program; one residing at Launch Pad A and the other at Launch Pad B. The LH2 Sphere at Pad B has had a high boiloff rate since being brought into service in the 1960's. The daily commodity loss was estimated to be approximately double that of the Pad A sphere, and well above the minimum required by the sphere's specification. Additionally, after being re-painted in the late 1990's a "cold spot" appeared on the outer sphere which resulted in a poor paint bond, and mold formation. Thermography was used to characterize the area, and the boiloff rate was continually evaluated. All evidence suggested that the high boiloff rate was caused by an excessive heat leak into the inner sphere due to an insulation void in the annulus. Pad B was recently taken out of Space Shuttle program service which provided a unique opportunity to diagnose the sphere's poor performance. The sphere was drained and inerted, and then opened from the annular relief device on the top where a series of boroscoping operations were accomplished. Boroscoping revealed a large Perlite insulation void in the region of the sphere where the cold spot was apparent. Perlite was then trucked in and off-loaded into the annular void region until the annulus was full. The sphere has not yet been brought back into service.

Method and apparatus for producing small hollow spheres

International Nuclear Information System (INIS)

Hendricks, C.D.

1979-01-01

A method and apparatus are described for producing small hollow spheres of glass, metal or plastic, wherein the sphere material is mixed with or contains as part of the composition a blowing agent which decomposes at high temperature (T greater than or equal to 600 0 C). As the temperature is quickly raised, the blowing agent decomposes and the resulting gas expands from within, thus forming a hollow sphere of controllable thickness. The thus produced hollow spheres (20 to 10 3 μm) have a variety of application, and are particularly useful in the fabrication of targets for laser implosion such as neutron sources, laser fusion physics studies, and laser initiated fusion power plants

Public sphere proof against antinuclear phenomenon in France (1962-2012)

International Nuclear Information System (INIS)

Chambru, Mikael

2014-01-01

By using the concept of public sphere this article analyzes the dynamics of publicization the French nuclear power controversy by social movement. I recount the emergence of the antinuclear phenomenon since the sixties, its deployment across multiple oppositional public spheres, and its repercussions on the dynamics of public sphere until the year 2010. I highlight the ongoing interaction, over the decades, between oppositional public spheres and the established public sphere. This interaction results in a crossed process of empowerment and institutionalization of the action of social movements. (author)

Inner-Sphere versus Outer-Sphere Coordination of BF4– in a NHC-Gold(I) Complex

KAUST Repository

Veenboer, Richard M. P.

2017-07-20

The role of counterions in chemistry mediated by gold complexes stretches much further than merely providing charge balance to cationic gold species. Interplay between their basicities and coordination strengths influences interactions with both the gold center and substrates in catalysis. Actual monogold(I) active species are generally believed to be monocoordinated species, formed from the abstraction or the decoordination of a second ligand from precursor complexes, but only a small amount of experimental evidence exists to underpin the existence of these transient species. The formation of a bench-stable neutral IPrCl-gold(I) tetrafluoroborate complex is reported herein. Experimental studies by X-ray diffraction analysis and NMR spectroscopy and theoretical studies by DFT calculations were conducted to determine the composition, structure, and behavior of this complex. The absence of an auxiliary ligand resulted in inner-sphere coordination of the counterion in the solid state. In solution, an equilibrium between two conformations was found with the counterion occupying inner-sphere and outer-sphere positions, respectively. Stoichiometric and catalytic reactivity studies with the tetrafluoroborate complex have been conducted. These confirmed the lability of the inner-sphere coordinating counterion that gives the IPrCl-gold(I) fragment behavior similar to that of related systems.

Inner-Sphere versus Outer-Sphere Coordination of BF4– in a NHC-Gold(I) Complex

KAUST Repository

Veenboer, Richard M. P.; Collado, Alba; Dupuy, Sté phanie; Lebl, Tomas; Falivene, Laura; Cavallo, Luigi; Cordes, David B.; Slawin, Alexandra M. Z.; Cazin, Catherine S. J.; Nolan, Steven P.

2017-01-01

The role of counterions in chemistry mediated by gold complexes stretches much further than merely providing charge balance to cationic gold species. Interplay between their basicities and coordination strengths influences interactions with both the gold center and substrates in catalysis. Actual monogold(I) active species are generally believed to be monocoordinated species, formed from the abstraction or the decoordination of a second ligand from precursor complexes, but only a small amount of experimental evidence exists to underpin the existence of these transient species. The formation of a bench-stable neutral IPrCl-gold(I) tetrafluoroborate complex is reported herein. Experimental studies by X-ray diffraction analysis and NMR spectroscopy and theoretical studies by DFT calculations were conducted to determine the composition, structure, and behavior of this complex. The absence of an auxiliary ligand resulted in inner-sphere coordination of the counterion in the solid state. In solution, an equilibrium between two conformations was found with the counterion occupying inner-sphere and outer-sphere positions, respectively. Stoichiometric and catalytic reactivity studies with the tetrafluoroborate complex have been conducted. These confirmed the lability of the inner-sphere coordinating counterion that gives the IPrCl-gold(I) fragment behavior similar to that of related systems.

The thermal conductivity of beds of spheres

International Nuclear Information System (INIS)

McElroy, D.L.; Weaver, F.J.; Shapiro, M.; Longest, A.W.; Yarbrough, D.W.

1987-01-01

The thermal conductivities (k) of beds of solid and hollow microspheres were measured using two radial heat flow techniques. One technique provided k-data at 300 K for beds with the void spaces between particles filled with argon, nitrogen, or helium from 5 kPa to 30 MPa. The other technique provided k-data with air at atmospheric pressure from 300 to 1000 K. The 300 K technique was used to study bed systems with high k-values that can be varied by changing the gas type and gas pressure. Such systems can be used to control the operating temperature of an irradiation capsule. The systems studied included beds of 500 μm dia solid Al 2 O 3 , the same Al 2 O 3 spheres mixed with spheres of silica--alumina or with SiC shards, carbon spheres, and nickel spheres. Both techniques were used to determine the k-value of beds of hollow spheres with solid shells of Al 2 O 3 , Al 2 O 3 /center dot/7 w/o Cr 2 O 3 , and partially stabilized ZrO 2 . The hollow microspheres had diameters from 2100 to 3500 μm and wall thicknesses from 80 to 160 μm. 12 refs., 7 figs., 4 tabs

Hollow spheres: crucial building blocks for novel nanostructures and nanophotonics

Directory of Open Access Journals (Sweden)

Zhong Kuo

2018-03-01

Full Text Available In this review, we summarize the latest developments in research specifically derived from the unique properties of hollow microspheres, in particular, hollow silica spheres with uniform shells. We focus on applications in nanosphere (colloidal lithography and nanophotonics. The lithography from a layer of hollow spheres can result in nanorings, from a multilayer in unique nano-architecture. In nanophotonics, disordered hollow spheres can result in antireflection coatings, while ordered colloidal crystals (CCs of hollow spheres exhibit unique refractive index enhancement upon infiltration, ideal for optical sensing. Furthermore, whispering gallery mode (WGM inside the shell of hollow spheres has also been demonstrated to enhance light absorption to improve the performance of solar cells. These applications differ from the classical applications of hollow spheres, based only on their low density and large surface area, such as catalysis and chemical sensing. We provide a brief overview of the synthesis and self-assembly approaches of the hollow spheres. We elaborate on their unique optical features leading to defect mode lasing, optomicrofluidics, and the existence of WGMs inside shell for light management. Finally, we provide a perspective on the direction towards which future research relevant to hollow spheres might be directed.

Radioactive spheres without inactive wall for lesion simulation in PET

International Nuclear Information System (INIS)

Bazanez-Borgert, M.; Bundschuh, R.A.; Herz, M.; Martinez, M.J.; Schwaiger, M.; Ziegler, S.I.

2008-01-01

With the growing importance of PET and PET/CT in diagnosis, staging, therapy monitoring and radiotherapy planning, appropriate tools to simulate lesions in phantoms are important. Normally hollow spheres, made of plastic or glass, which can be filled with radioactive solutions, are used. As these spheres have an inactive wall they do not reflect the real situation in the patient and lead to quantification errors in the presence of background activity. We propose spheres made of radioactive wax, which are easy to produce, give a high flexibility to the user and a more accurate quantification. These wax spheres were evaluated for their applicability in PET phantoms and it was found that the activity is not diffusing into the surrounding water in relevant quantities, that they show a sufficient homogeneity, and that their attenuation properties are equivalent to water for photons of PET energies. Recovery coefficients for the wax spheres were measured and compared with those obtained for fillable plastic spheres for diameters of 28, 16, 10, and 6 mm in the presence of background activity. Recovery coefficients of the wax spheres were found to be up to 21% higher than for the fillable spheres. (orig.)

Hollow spheres: crucial building blocks for novel nanostructures and nanophotonics

Science.gov (United States)

Zhong, Kuo; Song, Kai; Clays, Koen

2018-03-01

In this review, we summarize the latest developments in research specifically derived from the unique properties of hollow microspheres, in particular, hollow silica spheres with uniform shells. We focus on applications in nanosphere (colloidal) lithography and nanophotonics. The lithography from a layer of hollow spheres can result in nanorings, from a multilayer in unique nano-architecture. In nanophotonics, disordered hollow spheres can result in antireflection coatings, while ordered colloidal crystals (CCs) of hollow spheres exhibit unique refractive index enhancement upon infiltration, ideal for optical sensing. Furthermore, whispering gallery mode (WGM) inside the shell of hollow spheres has also been demonstrated to enhance light absorption to improve the performance of solar cells. These applications differ from the classical applications of hollow spheres, based only on their low density and large surface area, such as catalysis and chemical sensing. We provide a brief overview of the synthesis and self-assembly approaches of the hollow spheres. We elaborate on their unique optical features leading to defect mode lasing, optomicrofluidics, and the existence of WGMs inside shell for light management. Finally, we provide a perspective on the direction towards which future research relevant to hollow spheres might be directed.

Thermodynamics and elastic moduli of fluids with steeply repulsive potentials

Science.gov (United States)

Heyes, D. M.

1997-08-01

Analytic expressions for the thermodynamic properties and elastic moduli of molecular fluids interacting with steeply repulsive potentials are derived using Rowlinson's hard-sphere perturbation treatment which employs a softness parameter, λ specifying the deviation from the hard-sphere potential. Generic potentials of this form might be used to represent the interactions between near-hard-sphere stabilized colloids. Analytic expressions for the equivalent hard-sphere diameter of inverse power [ɛ(σ/r)n where ɛ sets the energy scale and σ the distance scale] exponential and logarithmic potential forms are derived using the Barker-Henderson formula. The internal energies in the hard-sphere limit are predicted essentially exactly by the perturbation approach when compared against molecular dynamics simulation data using the same potentials. The elastic moduli are similarly accurately predicted in the hard-sphere limit, as they are trivially related to the internal energy. The compressibility factors from the perturbation expansion do not compare as favorably with simulation data, and in this case the Carnahan-Starling equation of state prediction using the analytic effective hard-sphere diameter would appear to be a preferable route for this thermodynamic property. A more refined state point dependent definition for the effective hard-sphere diameter is probably required for this property.

Spheres: from Ground Development to ISS Operations

Science.gov (United States)

Katterhagen, A.

2016-01-01

SPHERES (Synchronized Position Hold Engage and Reorient Experimental Satellites) is an internal International Space Station (ISS) Facility that supports multiple investigations for the development of multi-spacecraft and robotic control algorithms. The SPHERES National Lab Facility aboard ISS is managed and operated by NASA Ames Research Center (ARC) at Moffett Field California. The SPHERES Facility on ISS consists of three self-contained eight-inch diameter free-floating satellites which perform the various flight algorithms and serve as a platform to support the integration of experimental hardware. SPHERES has served to mature the adaptability of control algorithms of future formation flight missions in microgravity (6 DOF (Degrees of Freedom) / long duration microgravity), demonstrate key close-proximity formation flight and rendezvous and docking maneuvers, understand fault diagnosis and recovery, improve the field of human telerobotic operation and control, and lessons learned on ISS have significant impact on ground robotics, mapping, localization, and sensing in three-dimensions - among several other areas of study.

High capacity and high rate capability of nitrogen-doped porous hollow carbon spheres for capacitive deionization

International Nuclear Information System (INIS)

Zhao, Shanshan; Yan, Tingting; Wang, Hui; Chen, Guorong; Huang, Lei; Zhang, Jianping; Shi, Liyi; Zhang, Dengsong

2016-01-01

Graphical abstract: - Highlights: • The nitrogen-doped porous hollow carbon spheres were prepared. • The obtained materials have a good capacitive deionization performance. • The electrodes show high salt adsorption rate and good regeneration performance. - Abstract: In this work, nitrogen-doped porous hollow carbon spheres (N-PHCS) were well prepared by using polystyrene (PS) spheres as hard templates and dopamine hydrochloride as carbon and nitrogen sources. Field emission scanning electron microscopy (SEM) and transmission electron microscopy (TEM) images demonstrate that the N-PHCS have a uniform, spherical and hollow structure. Nitrogen adsorption–desorption analysis shows that the N-PHCS have a high specific area of 512 m 2 /g. X-ray photoelectron spectroscopy result reveals that the nitrogen doping amount is 2.92%. The hollow and porous structure and effective nitrogen doping can contribute to large accessible surface area, efficient ion transport and good conductivity. In the electrochemical tests, we can conclude that the N-PHCS have a high specific capacitance value, a good stability and low inner resistance. The N-PHCS electrodes present a high salt adsorption capacity of 12.95 mg/g at a cell voltage of 1.4 V with a flow rate of 40 mL/min in a 500 mg/L NaCl aqueous solution. Moreover, the N-PHCS electrodes show high salt adsorption rate and good regeneration performance in the CDI process. With high surface specific area and effective nitrogen doping, the N-PHCS is promising to the CDI and other electrochemical applications.

High capacity and high rate capability of nitrogen-doped porous hollow carbon spheres for capacitive deionization

Energy Technology Data Exchange (ETDEWEB)

Zhao, Shanshan; Yan, Tingting; Wang, Hui; Chen, Guorong; Huang, Lei; Zhang, Jianping; Shi, Liyi; Zhang, Dengsong, E-mail: dszhang@shu.edu.cn

2016-04-30

Graphical abstract: - Highlights: • The nitrogen-doped porous hollow carbon spheres were prepared. • The obtained materials have a good capacitive deionization performance. • The electrodes show high salt adsorption rate and good regeneration performance. - Abstract: In this work, nitrogen-doped porous hollow carbon spheres (N-PHCS) were well prepared by using polystyrene (PS) spheres as hard templates and dopamine hydrochloride as carbon and nitrogen sources. Field emission scanning electron microscopy (SEM) and transmission electron microscopy (TEM) images demonstrate that the N-PHCS have a uniform, spherical and hollow structure. Nitrogen adsorption–desorption analysis shows that the N-PHCS have a high specific area of 512 m{sup 2}/g. X-ray photoelectron spectroscopy result reveals that the nitrogen doping amount is 2.92%. The hollow and porous structure and effective nitrogen doping can contribute to large accessible surface area, efficient ion transport and good conductivity. In the electrochemical tests, we can conclude that the N-PHCS have a high specific capacitance value, a good stability and low inner resistance. The N-PHCS electrodes present a high salt adsorption capacity of 12.95 mg/g at a cell voltage of 1.4 V with a flow rate of 40 mL/min in a 500 mg/L NaCl aqueous solution. Moreover, the N-PHCS electrodes show high salt adsorption rate and good regeneration performance in the CDI process. With high surface specific area and effective nitrogen doping, the N-PHCS is promising to the CDI and other electrochemical applications.

Surface modes of two spheres embedded into a third medium

International Nuclear Information System (INIS)

Nkoma, J.S.

1990-07-01

Surface modes of two spheres embedded into a third medium are studied. We obtain a result which relates the dependence of frequency on the distance between the two spheres. The derived expression reproduces previous results in the limit where the separation between the spheres is very large. Two surface mode branches are shown to exist for each order n. We apply the theory to three cases of practical interest: first, two similar metallic spheres in vacuum; secondly, two similar metallic spheres embedded into a different metal; thirdly, two spherical voids embedded into a metal. (author). 19 refs, 6 figs