Boundary condition effects in the simulation study of equilibrium properties of magnetic dipolar fluids

In this paper we investigate the equilibrium properties of magnetic dipolar (ferro-) fluids and discuss finite-size effects originating from the use of different boundary conditions in computer simulations. Both periodic boundary conditions and a finite spherical box are studied. We demonstrate that periodic boundary conditions and subsequent use of Ewald sum to account for the long-range dipolar interactions lead to a much faster convergence (in terms of the number of investigated dipolar particles) of the magnetization curve and the initial susceptibility to their thermodynamic limits. Another unwanted effect of the simulations in a finite spherical box geometry is a considerable sensitivity to the container size. We further investigate the influence of the surface term in the Ewald sum-that is, due to the surrounding continuum with magnetic permeability mu(BC)-on the convergence properties of our observables and on the final results. The two different ways of evaluating the initial susceptibility, i.e., (1) by the magnetization response of the system to an applied field and (2) by the zero-field fluctuation of the mean-square dipole moment of the system, are compared in terms of speed and accuracy.

Structure and magnetic properties of polydisperse ferrofluids: a molecular dynamics study

We study by Langevin molecular dynamics simulations systematically the influence of polydispersity in the particle size, and subsequently in the dipole moment, on the physical properties of ferrofluids. The polydispersity is in a first approximation modeled by a bidisperse system that consists of small and large particles at different ratios of their volume fractions. In the first part of our investigations the total volume fraction of the system is fixed, and the volume fraction phi(L) of the large particles is varied. The initial susceptibility chi and magnetization curve of the systems show a strong dependence on the value of phi(L). With the increase of phi(L), the magnetization M of the system has a much faster increment at weak fields, and thus leads to a larger chi. We performed a cluster analysis that indicates that this is due to the aggregation of the large particles in the systems. The average size of these clusters increases with increasing phi(L). In the second part of our investigations, we fixed the volume fraction of the large particles, and increased the volume fraction phi(S) of the small particles in order to study their influence on the chain formation of the large ones. We found that the average aggregate size formed by large particles decreases when phi(S) is increased, demonstrating a significant effect of the small particles on the structural properties of the system. A topological analysis of the structure reveals that the majority of the small particles remain nonaggregated. Only a small number of them are attracted to the ends of the chains formed by large particles.

Molecular dynamics study on the equilibrium magnetization properties and structure of ferrofluids

We investigate in detail the initial susceptibility, magnetization curves, and microstructure of ferrofluids in various concentration and particle dipole moment ranges by means of molecular dynamics simulations. We use the Ewald summation for the long-range dipolar interactions, take explicitly into account the translational and rotational degrees of freedom, coupled to a Langevin thermostat. When the dipolar interaction energy is comparable with the thermal energy, the simulation results on the magnetization properties agree with the theoretical predictions very well. For stronger dipolar couplings, however, we find systematic deviations from the theoretical curves. We analyze in detail the observed microstructure of the fluids under different conditions. The formation of clusters is found to enhance the magnetization at weak fields and thus leads to a larger initial susceptibility. The influence of the particle aggregation is isolated by studying ferro-solids, which consist of magnetic dipoles frozen in at random locations but which are free to rotate. Due to the artificial suppression of clusters in ferrosolids the observed susceptibility is considerably lowered when compared to ferrofluids.

COMPARISONS OF THE INTERSTELLAR MAGNETIC FIELD DIRECTIONS OBTAINED FROM THE IBEX RIBBON AND INTERSTELLAR POLARIZATIONS

Variations in the spatial configuration of the interstellar magnetic field (ISMF) near the Sun can be constrained by comparing the ISMF direction at the heliosphere found from the Interstellar Boundary Explorer (IBEX) spacecraft observations of a ""Ribbon"" of energetic neutral atoms (ENAs), with the ISMF direction derived from optical polarization data for stars within similar to 40 pc. Using interstellar polarization observations toward similar to 30 nearby stars within similar to 90 degrees of the heliosphere nose, we find that the best fits to the polarization position angles are obtained for a magnetic pole directed toward ecliptic coordinates of lambda, beta similar to 263 degrees, 37 degrees (or galactic coordinates of l, b similar to 38 degrees, 23 degrees), with uncertainties of +/- 35 degrees based on the broad minimum of the best fits and the range of data quality. This magnetic pole is 33 degrees from the magnetic pole that is defined by the center of the arc of the ENA Ribbon. The IBEX ENA ribbon is seen in sight lines that are perpendicular to the ISMF as it drapes over the heliosphere. The similarity of the polarization and Ribbon directions for the local ISMF suggests that the local field is coherent over scale sizes of tens of parsecs. The ISMF vector direction is nearly perpendicular to the flow of local interstellar material (ISM) through the local standard of rest, supporting a possible local ISM origin related to an evolved expanding magnetized shell. The local ISMF direction is found to have a curious geometry with respect to the cosmic microwave background dipole moment.

SIMULATIONS OF WINDS OF WEAK-LINED T TAURI STARS. II. THE EFFECTS OF A TILTED MAGNETOSPHERE AND PLANETARY INTERACTIONS

Based on our previous work, we investigate here the effects on the wind and magnetospheric structures of weak-lined T Tauri stars due to a misalignment between the axis of rotation of the star and its magnetic dipole moment vector. In such a configuration, the system loses the axisymmetry presented in the aligned case, requiring a fully three-dimensional (3D) approach. We perform 3D numerical magnetohydrodynamic simulations of stellar winds and study the effects caused by different model parameters, namely the misalignment angle theta(t), the stellar period of rotation, the plasma-beta, and the heating index.. Our simulations take into account the interplay between the wind and the stellar magnetic field during the time evolution. The system reaches a periodic behavior with the same rotational period of the star. We show that the magnetic field lines present an oscillatory pattern. Furthermore, we obtain that by increasing theta(t), the wind velocity increases, especially in the case of strong magnetic field and relatively rapid stellar rotation. Our 3D, time-dependent wind models allow us to study the interaction of a magnetized wind with a magnetized extrasolar planet. Such interaction gives rise to reconnection, generating electrons that propagate along the planet`s magnetic field lines and produce electron cyclotron radiation at radio wavelengths. The power released in the interaction depends on the planet`s magnetic field intensity, its orbital radius, and on the stellar wind local characteristics. We find that a close-in Jupiter-like planet orbiting at 0.05 AU presents a radio power that is similar to 5 orders of magnitude larger than the one observed in Jupiter, which suggests that the stellar wind from a young star has the potential to generate strong planetary radio emission that could be detected in the near future with LOFAR. This radio power varies according to the phase of rotation of the star. For three selected simulations, we find a variation of the radio power of a factor 1.3-3.7, depending on theta(t). Moreover, we extend the investigation done in Vidotto et al. and analyze whether winds from misaligned stellar magnetospheres could cause a significant effect on planetary migration. Compared to the aligned case, we show that the timescale tau(w) for an appreciable radial motion of the planet is shorter for larger misalignment angles. While for the aligned case tau(w) similar or equal to 100 Myr, for a stellar magnetosphere tilted by theta(t) = 30 degrees, tau(w) ranges from similar to 40 to 70 Myr for a planet located at a radius of 0.05 AU. Further reduction on tau(w) might occur for even larger misalignment angles and/or different wind parameters.

Paleointensity data from Early Cretaceous Ponta Grossa dikes (Brazil) using a multisample method

Definition of the long-term variation of the geomagnetic virtual dipole moment requires more reliable paleointensity results. Here, we applied a multisample protocol to the study of the 130.5 Ma Ponta Grossa basaltic dikes (southern Brazil) that carry a very stable dual-polarity magnetic component. The magnetic stability of the samples wits checked using thermomagnetic curves and by monitoring the magnetic Susceptibility evolution through the paleointensity experiments. Twelve sites containing the least alterable samples were chosen for the paleointensity measurements. Although these rocks failed stepwise double-heating experiments, they yielded coherent results in the multisample method for all sites but one. The coherent sites show low to moderate field intensities between 5.7 +/- 0.2 and 26.4 +/- 0.7 mu T (average 13.4 +/- 1.9 mu T). Virtual dipole moments for these sites range from 1.3 +/- 0.04 to 6.0 +/- 0.2 x 10(22) A m(2) (average 2.9 +/- 0.5 x 10(22) A m(2)). Our results agree with the tendency for low dipole moments during the Early Cretaceous, immediately prior to the Cretaceous Normal Superchron (CNS). The available paleointensity database shows a strong variability of the field between 80 and 160 Ma. There seems to be no firm evidence for a Mesozoic Dipole Low, but a long-term tendency does emerge from the data with the highest dipole moments Occurring at the middle of the CNS.

Electronic properties of liquid hydrogen fluoride: A sequential quantum mechanical/Born-Oppenheimer molecular dynamics approach

The electronic properties of liquid hydrogen fluoride (HF) were investigated by carrying out sequential quantum mechanics/Born-Oppenheimer molecular dynamics. The structure of the liquid is in good agreement with recent experimental information. Emphasis was placed on the analysis of polarisation effects, dynamic polarisability and electronic excitations in liquid HF. Our results indicate an increase in liquid phase of the dipole moment (similar to 0.5 D) and isotropic polarisability (5%) relative to their gas-phase values. Our best estimate for the first vertical excitation energy in liquid HF indicates a blue-shift of 0.4 +/- 0.2 eV relative to that of the gas-phase monomer (10.4 eV). (C) 2010 Elsevier B.V. All rights reserved.

Polarization and Spectral Shift of Benzophenone in Supercritical Water

Monte Carlo simulation and quantum mechanics calculations based on the INDO/CIS and TD-DFT methods were utilized to study the solvatochromic shift of benzophenone when changing the environment from normal water to supercritical (P = 340.2 atm and T = 673 K) condition. Solute polarization increases the dipole moment of benzophenone, compared to gas phase, by 88 and 35% in normal and supercritical conditions, giving the in-solvent dipole value of 5.8 and 4.2 D, respectively. The average number of solute-solvent hydrogen bonds was analyzed, and a large decrease of 2.3 in normal water to only 0.8 in the supercritical environment was found. By using these polarized models of benzophenone in the two different conditions of water, we performed MC simulations to generate statistically uncorrelated configurations of the solute surrounded by the solvent molecules and subsequent quantum mechanics calculations on these configurations. When changing from normal to supercritical water environment, INDO/CIS calculations explicitly considering all valence electrons of the 235 solvent water molecules resulted in a solvatochromic shift of 1425 cm(-1) for the most intense transition of benzophenone, that is, slightly underestimated in comparison with the experimentally inferred result of 1700 cm(-1). TD-B3LYP/6-311+G(2d,p) calculations on the same configurations but with benzophenone electrostatically embedded in the 320 water molecules resulted in a solvatochromic shift of 1715 cm(-1) for this transition, in very good agreement with the experimental result. When using the unpolarized model of the benzophenone, this calculated solvatochromic shift was only 640 cm(-1). Additional calculations were also made by using BHandHLYP/6-311+G(2d,p) to analyze the effect of the asymptotic decay of the exchange functional. This study indicates that, contrary to the general expectation, there is a sizable solute polarization even in the low-density regime of supercritical condition and that the inclusion of this polarization is important for a reliable description of the spectral shifts considered here.

Electronic properties of a methane-water solution

Electronic properties of a methane-water solution were investigated by a sequential quantum mechanical/molecular dynamics approach. Upon hydration methane acquires an induced dipole moment of similar to 0.5 +/- 0.2 D. This is related to polarisation effects and to weak methane-water hydrogen bond interactions. From gas phase to solution, the first vertical excitation and ionisation energies of methane are red-shifted by 0.45 +/- 0.25 and 0.87 +/- 0.40 eV, respectively. We also report results for the dynamic polarisability of methane in water. In comparison with water, no difference was found for the average monomeric dipole moment of water molecules in close interaction with methane. (c) 2011 Elsevier B.V. All rights reserved.

Polarization and solvatochromic shift of ortho-betaine in water

Betaine dyes are known to show very large transition energy shifts in different solvents. The ortho-betaine molecule - a simple two-ring prototype of the E-T(30) Reichardt dye - has been investigated theoretically from a combined statistical and quantum mechanics approach. Using sequential Monte Carlo (MC) simulations and MP2/cc-pVDZ calculations the in-water dipole moment of ortho-betaine is obtained as 12.30 +/- 0.05 D. This result shows a considerable increase of 75% compared to the in-vacuum dipole moment. For comparison, the use of a polarizable continuum model using the same MP2/cc-pVDZ leads to an in-water dipole moment of 11.6 D, in good agreement. This large polarization is incorporated in the classical potential for another MC simulation to generate solute-solvent configurations and to obtain the contribution of the polarization effect in the solvatochromic shift. Using statistically uncorrelated configurations and supermolecular INDO/CIS calculations, including the solute and, explicitly, 230 solvent water molecules, the statistically converged calculated shift is obtained here as 6360 cm(-1), in good agreement with the experimental result of 7550 cm(-1). (c) 2007 Elsevier B.V. All rights reserved.

Synthesis, Characterization, Luminescence and Defect Centres in CaYAl(3)O(7):Eu(3+) Red Phosphor

CaYAl(3)O(7):Eu(3+) phosphor was prepared at furnace temperatures as low as 550A degrees C by a solution combustion method. The formation of crystalline CaYAl(3)O(7):Eu(3+) was confirmed by powder X-Ray diffraction pattern. The prepared phosphor was characterized by SEM, FT-IR and photoluminescence techniques. Photoluminescence measurements indicated that emission spectrum is dominated by the red peak located at 618 nm due to the (5)D(0)-(7)F(2) electric dipole transition of Eu(3+) ions. Electron Spin Resonance (ESR) studies were carried out to identify the centres responsible for the thermoluminescence (TL) peaks. Room temperature ESR spectrum of irradiated phosphor appears to be a superposition of two distinct centres. One of the centres (centre I) with principal g-value 2.0126 is identified as an O(-) ion while centre II with an isotropic g-factor 2.0060 is assigned to an F(+) centre (singly ionized oxygen vacancy). An additional defect centre is observed during thermal annealing experiments and this centre (assigned to F(+) centre) seems to originate from an F centre (oxygen vacancy with two electrons). The F(+) centre appears to correlate with the observed high temperature TL peak in CaYAl(3)O(7):Eu(3+) phosphor.

Landau analog levels for dipoles in non-commutative space and phase space - Landau analog levels for dipoles

We investigate the analog of Landau quantization, for a neutral polarized particle in the presence of homogeneous electric and magnetic external fields, in the context of non-commutative quantum mechanics. This particle, possessing electric and magnetic dipole moments, interacts with the fields via the Aharonov-Casher and He-McKellar-Wilkens effects. For this model we obtain the Landau energy spectrum and the radial eigenfunctions of the non-commutative space coordinates and non-commutative phase space coordinates. Also we show that the case of non-commutative phase space can be treated as a special case of the usual non-commutative space coordinates.

Langmuir-Blodgett films of diazobenzene molecules

Langmuir-Blodgett (LB) films from diazobenzene Sudan III have been investigated using surface potential measurements as a function of number of layers and deposition pressures, with the surface potential data being related to molecular dipole moments obtained from theoretical electronic structure calculations. The surface potential increased with the number of layers for SIII LB films, and then tended to saturate. Results from density functional theory (DIFT) and UV-vis spectroscopy indicated that the increase is due to addition of layers with oriented molecular dipoles, with the saturation tendency being attributed to a decrease in the amount of material deposited in each layer. The surface potential increased with the surface pressure used for deposition, probably owing to a higher contribution from the vertical component of the dipole moment as a closer molecular packing, which is associated with decreasing conformational entropy, was reached. (C) 2008 Elsevier Inc. All rights reserved.

Luminescence characteristics of YAP:Ce scintillator powders and composites

Cerium doped yttrium aluminate perovskite YAlO(3) (YAP) powders are pursued as interesting alternatives to bulk crystals for application in scintillating devices. The emissions of these materials in the near-UV and visible spectral regions originate from electric dipole transitions between 4f and 5d energy levels of Ce(3+) and largely depend on the environment occupied by the ion. In search for improved synthesis conditions that can lead to phase pure powders with optimized structural and spectroscopic characteristics, in this work we have employed the polymeric precursor (Pechini) method to prepare crystalline and amorphous YAP:Ce powders doped with 1-10 mol% Ce(3+). Interesting composite materials were also obtained by dispersing some of the YAP:Ce powders in silica xerogels. A comparative structural and spectroscopic study of all the samples was done by XRD, FT-IR, emission, excitation and excited state lifetime measurements. In agreement with previous reports, excitation at 296 nm results in intense emission in the range 315-425 nm with an average decay time of 30 ns. (c) 2010 Elsevier B.V. All rights reserved.

OSCILLATOR STRENGTHS AND LIFETIMES FOR THE P XII

Semi-empirical weighted oscillator strengths (gf) and lifetimes presented in this work for all experimentally known electric dipole P XII spectral lines and energy levels were computed within a multiconfiguration Hartree-Fock relativistic approach. In this calculation, the electrostatic parameters were optimized by a least-squares procedure in order to improve the adjustment to experimental energy levels. The method produces lifetime and gf values that are in agreement with intensity observations used for the interpretation of spectrograms of solar and laboratory plasmas.