Molecular alignment of biphenyl derivatives -a computational analysis

Molecular alignment of some biphenyl derivatives likes 4'-Nitro-2-biphenylamine (NBPA), 4-Acetyl-3'-chlorobiphenyl (ACBP) and 4-Acetyl-3'-florobiphenyl (AFBP) has been examined. The CNDO/2 method has been employed to compute the net atomic charge and atomic dipole-moment components at each atomic centre. Configurational energy has been computed using a modified Rayleigh- Schrodinger perturbation method at an interval of 0.1 A° in translation and 1° in rotation, and corresponding probabilities have been calculated using MB-statistics. A comparative study of molecular parameters like the total energy, the binding energy and the total dipole moment etc., has been made. On the basis of the stacking and the in-plane interaction energy calculations, all the possible geometrical arrangements between molecular pairing have been obtained. The investigation suggests that a strong intermolecular interaction energy between a pair of NBPA molecules, and the specific minimum energy configuration, determines the alignment of molecules with respect to one another. An attempt has been made to correlate the liquid crystalline properties exhibited by this class of molecules, and thereby develop a molecular model for the liquid crystallinity.     

Ultrasonic evidence for short-range charge-ordering state in the low-doping regime of La1– x Sr x FeO3 (1/3 ≤ x ≤ 0.45)

The longitudinal ultrasonic velocity (V) and attenuation at a frequency of 10?MHz, as well as magnetization and resistivity, have been measured in the single-phase polycrystalline La_{1– x} Sr _x FeO₃ (x?=?1/3, 0.4, 0.45). Upon cooling down from high temperature, a slight softening in V and dramatic stiffening are observed in all samples, and this stiffening is coincided with a big attenuation peak. The relative increase of V is proportional to the Sr concentration, which implies that this anomaly is strongly correlated with Fe⁴⁺. However, no obvious changes in magnetic and electric properties are found at this temperature range. The analysis suggests that this feature may be caused by the Jahn–Teller effect of Fe⁴⁺ and correspond to the formation of short-range charge-ordering state.     

Deuterium-deuterium nuclear cross-sections in insulator and metallic environments

The three-dimensional Thomas-Fermi (TF) model is used to simulate the variation of the d + d → t + p cross-section at low impact energies, when the target deuterium nucleus is embedded in metallic or insulator environments. The comparison of the computational results to recent experiments demonstrates that even though the TF model can explain some increase in the low-energy cross-section for metallic host, a full explanation of the experimental results is still lacking. Possible reasons for the disagreement are discussed.     

Domain wall motion in ferromagnets modelled by a quintic complex Ginzburg-Landau equation

A quintic complex Ginzburg-Landau equation is derived from a Landau-Lifshitz-Gilbert equation and is used to describe the magnetization dynamics in a one-dimensional uni-axial ferromagnet. Trough the use of suitable approximations, we derive the magnetic solitary wave excitations solutions which have pulse-like shapes. Subsequent numerical simulations reveal domain wall propagation.     

Strong electron-phonon coupling in Be<Subscript>1−x</Subscript>B<Subscript>2</Subscript>C<Subscript>2</Subscript>: ab initio studies

Several structures for off-stoichiometric beryllium diboride dicarbide Be_1−xB₂C₂ have been designed, and their properties studied from first-principles density functional methods. Among the most stable phases examined, the layered hexagonal structures are shown to exhibit various features in the electronic properties and in the lattice dynamics reminiscent of the superconducting magnesium diboride and alkaline earth-intercalated graphites. For substoichiometric composition x ∼ 1/3, the system is found metallic with a moderately strong electron-phonon coupling through a predominant contribution arising from high frequency streching modes modulating the σ-bonding of the B-C network, and a weaker contribution at medium frequency range of the phonon spectra, arising from the intercalent motion coupled to the π-bonding states. Further, anharmonicities emerging from the proximity of the Fermi level to the σ-band edge, contributes to reduce the phonon softening hence stabilizing the structure. All these effects appear to combine favourably to produce a high temperature phonon-superconductivity.     

Nucleon charge exchange on the deuteron: A critical review

The existing experimental data on the d(n, p)nn and d(p, n)pp cross-sections in the forward direction are reviewed in terms of the Dean sum rule. It is shown that the measurement of the ratio of the charge exchange on the deuteron to that on the proton might, if taken together with other experimental data, allow a direct construction of the np → np scattering amplitude in the backward direction with few ambiguities. Communicated by T. Hennino     

Indirect magnetic interaction in the “net fractal” systems

A localized spin system of fractal symmetry with indirect exchange between them is considered. We define a specific class of fractals as the “net fractals” which display multidimensional logarithmic periodicity. Basing on this property we model the effective indirect exchange interaction by the conventional RKKY exchange with the logarithmic coordinates playing role of the real space ones. Finally, we discuss the case of non-ideal “net fractals” in which fractional dynamics of the electrons is expected. In this case we show that RKKY exchange integrals are given by the formulas derived under assumption that a system has a fractional spectral dimension.     

Modelling of Lévy walk kinetics of charged particles in edge electrostatic turbulence in tokamaks

We model and discuss the possible types of motion that charged particles may undergo in a stationary and spatially periodic electrostatic potential and a homogeneous magnetic field. The model is considered to be the simplest approximation of more complex phenomena of plasma edge turbulence in tokamaks. Therein, low frequency turbulence appears in the plasma edge, resulting in a fluctuation of the electron density, and also in the generation of a turbulent electrostatic field. Typical parameters of this turbulent electrostatic field are an electrical potential amplitude of 10–100 V and wave numbers k≈10³ m^-1. In our model, we consider these regimes, together with a homogeneous magnetic field with a magnitude of 1 T. We investigate the dynamics of singly-ionized carbon ions – a typical plasma impurity – with kinetic energies on the order of 10 eV. Besides the obvious Larmor and drift motions, a motion of random-walk and of Lévy walk character appear therein. All of these types of motion can play an important role in the modelling of the anomalous diffusion of particles from the plasma edge turbulence region. The dynamics mentioned will cause an inevitable escape of energetic particles and thus of power loss from the thermonuclear reactor. Moreover, Lévy walk kinetics represents a very interesting kind of kinetics, currently of great interest, which was previously not so often discussed.