Size dependence of the bulk modulus of semiconductor nanocrystals from first-principles calculations

The variation in the bulk modulus of semiconductor nanoparticles has been studied within first-principles electronic-structure calculations using the local density approximation (LDA) for the exchange correlation. Quantum Monte Carlo calculations carried out for a silicon nanocrystal Si87H76 provided reasonable agreement with the LDA results. An enhancement was observed in the bulk modulus as the size of the nanoparticle was decreased, with modest enhancements being predicted for the largest nanoparticles studied here, a size just accessible in experiments. To access larger sizes, we fit our calculated bulk moduli to the same empirical law for all materials, the asymptote of which is the bulk value of the modulus. This was found to be within 2-10% of the independently calculated value. The origin of the enhancement has been discussed in terms of Cohen's empirical law M.L. Cohen, Phys. Rev. B 32, 7988 (1985)] as well as other possible scenarios.

Dependence of magnetism on GdFeO3 distortion in the t(2g) system ARuO(3) (A = Sr, Ca)

We have examined the stability of the ferromagnetic (FM) state in CaRuO3 and SrRuO3 as a function of the GdFeO3 distortion. Model calculations predict the dependence of the FM transition temperature (T-c) on the rotation angle theta to vary as cos(2)(2 theta) for e(g)-electron systems. However, here, we find an initial increase and then the expected decrease. Furthermore, a much faster decrease is found than predicted for e(g)-electron systems. Considering the specific case of CaRuO3, a larger deviation of the Ru-O-Ru angle from 180 degrees in CaRuO3 as compared to SrRuO3 should result in a more reduced bandwidth, thereby making the former more correlated. The absence of long-range magnetic order in the more correlated CaRuO3 is traced to the strong collapse of various exchange interaction strengths that arises primarily from the volume reduction and increased distortion of the RuO6 octahedra network that accompanies the presence of a smaller ion at the A site.

Numerical Electromagnetic Analysis of Current and Voltage Distribution along Down Conductors and Towers Hit by Direct Lightning

In order to answer the practically important question of whether the down conductors of lightning protection systems to tall towers and buildings can be electrically isolated from the structure itself, this work is conducted. As a first step in this regard, it is presumed that the down conductor placed on metallic tower will be a pessimistic representation of the actual problem. This opinion was based on the fact that the proximity of heavy metallic structure will have a large damping effect. The post-stroke current distributions along the down conductors and towers, which can be quite different from that in the lightning channel, govern the post-stroke near field and the resulting gradient in the soil. Also, for a reliable estimation of the actual stroke current from the measured down conductor currents, it is essential to know the current distribution characteristics along the down conductors. In view of these, the present work attempts to deduce the post-stroke current and voltage distribution along typical down conductors and towers. A solution of the governing field equations on an electromagnetic model of the system is sought for the investigation. Simulation results providing the spatio-temporal distribution of the post-stroke current and voltage has provided very interesting results. It is concluded that it is almost impossible to achieve electrical isolation between the structure and the down conductor. Furthermore, there will be significant induction into the steel matrix of the supporting structure.

Improved mechanical properties of polymer nanocomposites incorporating graphene-like BN: Dependence on the number of BN layers

The mechanical properties of composites of polymethylmethacrylate (PMMA) with two-dimensional graphene-like boron nitride (BN) have been investigated to explore the dependence of the properties on the number of BN layers. This study demonstrates that significantly improved mechanical properties are exhibited by the composite with the fewest number of BN layers. Thus, with incorporation of three BN layers, the hardness and elastic modulus of the composite showed an increase of 125% and 130%, respectively, relative to pure PMMA. (C) 2010 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

18-Bit binary inductive voltage divider for self balancing ac bridge applications

The constructional details of an 18-bit binary inductive voltage divider (IVD) for a.c. bridge applications is described. Simplified construction with less number of windings, interconnection of winding through SPDT solid state relays instead of DPDT relays, improves reliability of IVD. High accuracy for most precision measurement achieved without D/A converters. The checks for self consistency in voltage division shows that the error is less than 2 counts in 2(18).

Quantum Threshold Voltage Modeling of Short Channel Quad Gate Silicon Nanowire Transistor

In this paper, a physically based analytical quantum linear threshold voltage model for short channel quad gate MOSFETs is developed. The proposed model, which is suitable for circuit simulation, is based on the analytical solution of 3-D Poisson and 2-D Schrodinger equation. Proposed model is fully validated against the professional numerical device simulator for a wide range of device geometries and also used to analyze the effect of geometry variation on the threshold voltage.

Importance of orientational rearrangement during vitrification of hydrocarbons: dependence on molecular shape

On the basis of Monte Carlo calculations of 2,2-dimethylpropane (neopentane), n-pentane, and 2,2-dimethylbutane (neohexane) at several temperatures, thermodynamic properties and radial distribution functions as well as dimerization and bonding energy distribution functions are reported for both liquid and glassy states. Changes in the radial distribution functions on cooling depend on whether the groups are accessible (peripheral) or inaccessible. Peaks in the radial distribution functions corresponding to peripheral groups do not shift to lower distances on cooling and at times display a large increase in the intensity of the first peak. The peaks due to inaccessible groups, on the other hand, shift to lower distances on cooling. The magnitude of the reorientational contribution in determining the resulting structure of the glass is estimated for the different hydrocarbon molecules investigated. The reorientational contribution is highest for neopentane (26%) followed by isopentane (24%), neohexane (22%), and n-pentane (0%). It appears that molecular geometry has an important role in determining the magnitude of the reorientational contribution to the structure of the glass.

Dependence of the strength of interaction of carbon monoxide with transition metal clusters on the cluster size

The interaction of CO with Cu, Pd, and Ni at different coverages of the metals on solid substrates has been investigated by He II and core-level spectroscopies, after the nature of variation of the metal core-level binding energies with the coverage or the cluster size is established. The separation between the (1 pi + 5 sigma) and 4 sigma levels of CO increases with a decrease in the size of the metal clusters, accompanied by an increase in the desorption temperature. In the case of Cu, the intramolecular shakeup satellite of CO disappears on small clusters. More importantly, CO dissociates on small Ni clusters, clearly confirming that metal-CO interaction strength increases with a decrease in the cluster size.

Diffusion of sorbates in zeolites Y and A novel dependence on sorbate size and strength of sor ba t e-Zeoli t e interaction

A systematic investigation of monatomic spherical sorbates in the supercages of zeolites Y and A by molecular dynamics technique is presented. Rates of intercage diffusion, rates of cage visits, and the diffusion coefficients have been calculated as a function of the sorbate-zeolite interaction strength. These properties exhibit markedly different dependences on interaction strength for the two zeolites. The observed behavior is shown to be a consequence of the two principal mechanisms of intercage diffusion and the energetic barrier associated with them. The diffusion coefficient and other properties associated with intercage diffusion are found to be directly proportional to the reciprocal of the square of the sorbate diameter when the sorbate diameter is significantly smaller than the window diameter. As the sorbate diameter increases, a peak is observed in all the transport properties investigated including the diffusion coefficient. We call this surprising effect as the ring or levitation effect and it explains several anomalous results reported in the literature and suggests a breakdown of the geometrical criterion for diffusion of sorbates. It shows that under certain conditions nongeometrical factors play a major role and geometrical factors become secondary in the determination of the molecular sieve property. A generalized parameter has been proposed which suggests conditions under which one can expect the ring or levitation effect in any porous medium. Inverse size selectivity becomes operative under these conditions.

Rank dependence of orientational relaxation in dipolar systems

An important yet unsolved problem in the field of orientational relaxation in dipolar liquids is the dependence of the correlation functions C(l)(t), C(l)(t) = [4pi/(2l + 1)SIGMA(m = -l)l [Y(lm)(OMEGA(0)Y(lm)(OMEGA(t))] on the rank l (where Y(lm)(OMEGA) are the usual spherical harmonics). The existing theories on this effect differ in their predictions. To investigate this, we have carried out extensive computer simulations of a Brownian dipolar lattice. The dielectric friction was found to decrease rapidly with increasing l, in qualitative agreement with the predictions of Hubbard-Wolynes. However, the observed effect is much stronger than the predictions of the existing theories.

Systematics of the magnetic-Prandtl-number dependence of homogeneous, isotropic magnetohydrodynamic turbulence

We present the results of our detailed pseudospectral direct numerical simulation (DNS) studies, with up to 1024(3) collocation points, of incompressible, magnetohydrodynamic (MHD) turbulence in three dimensions, without a mean magnetic field. Our study concentrates on the dependence of various statistical properties of both decaying and statistically steady MHD turbulence on the magnetic Prandtl number Pr-M over a large range, namely 0.01 <= Pr-M <= 10. We obtain data for a wide variety of statistical measures, such as probability distribution functions (PDFs) of the moduli of the vorticity and current density, the energy dissipation rates, and velocity and magnetic-field increments, energy and other spectra, velocity and magnetic-field structure functions, which we use to characterize intermittency, isosurfaces of quantities, such as the moduli of the vorticity and current density, and joint PDFs, such as those of fluid and magnetic dissipation rates. Our systematic study uncovers interesting results that have not been noted hitherto. In particular, we find a crossover from a larger intermittency in the magnetic field than in the velocity field, at large Pr-M, to a smaller intermittency in the magnetic field than in the velocity field, at low Pr-M. Furthermore, a comparison of our results for decaying MHD turbulence and its forced, statistically steady analogue suggests that we have strong universality in the sense that, for a fixed value of Pr-M, multiscaling exponent ratios agree, at least within our error bars, for both decaying and statistically steady homogeneous, isotropic MHD turbulence.

Variation of surface flashover voltage in SF6 with pressure

Surface flashover characteristics of solid spacers in a rod-plane configuration have been investigated in SF6, at pressures to 400 kPa, for switching impulse voltages to determine the effect of spacer, spacer materials and polarity of applied impulses. The effect of spacer material on the flashover voltage is not significant. For negative polarity impulses, the influence of the spacer is also insignificant. But for positive polarity impulses, at pressures < 200 kPa, the spacer efficiency becomes > 1.0. On the other hand, at pressures > 200 kPa, the presence of spacer drastically reduces the flashover voltage of the system. At about atmospheric pressure also, the spacer efficiency in air has been found to be > 1.0, with the same electrode geometry.

Levitation Effect: Role of Symmetry and Dependence of Diffusivity on the Bond Length of Homonuclear and Heteronuclear Diatomic Species

Molecular dynamics investigation of model diatomic species confined to the alpha-cages of zeolite NaY is reported. The dependence of self-diffusivity on the bond length of the diatomic species has been investigated. Three different sets of runs have been carried out. In the first set, the two atoms of the diatomic molecule interact with the zeolite atoms with equal strength (example, O-2, the symmetric case). In the second and third sets which correspond to asymmetric cases, the two atoms of the diatomic molecule interact with unequal strengths (example, CO). The result for the symmetric case exhibits a well-defined maximum in self-diffusivity for an intermediate bond length. In contrast to this, the intermediate asymmetry leads to a less pronounced maximum. For the large asymmetric case, the maximum is completely absent. These findings are analyzed by computing a number of related properties. These results provide a direct confirmation at the microscopic level of the suggestion by Derouane that the supermobility observed experimentally by Kemball has its origin in the mutual cancellation of forces. The maximum in diffusivity from molecular dynamics is seen at the value predicted by the levitation effect. Further, these findings suggest a role for symmetry in the existence of a diffusivity maximum as a function of diameter of the diffusant often referred to as the levitation effect. The nature of the required symmetry for the existence of anomalous diffusivity is interaction symmetry which is different from that normally encountered in crystallography.

Dynamic analysis of voltage instability in AC-DC systems

This paper presents the analysis and study of voltage collapse at any converter bus in A C-DC systems considering the dynamics of DC system. The problem of voltage instability is acute when HVDC links are connected to weak AC systems, the strength determined by short circuit ratio (SCR) at the converter bus. The converter control strategies are important in determining voltage instability. Small signal analysis is used to identify critical modes and evaluate the effect of AC system strength and control parameters. A sample two-terminal DC system is studied and the results compared with those obtained from static analysis. Also, the results obtained from small signal analysis are validated with nonlinear simulation.

Basis set dependence of the molecular electrostatic potential topography. A case study of substituted benzenes

The basis set dependence of the topographical structure of the molecular electrostatic potential (MESP), as well as the effect of substituents on the MESP distribution, has been investigated with substituted benzenes as test cases. The molecules are studied at HF-SCF 3�21G and 6�31G** levels, with a further MESP topographical investigation at the 3�21G, double-zeta, 6�31G*, 6�31G**, double-zeta polarized and triple-zeta polarized levels. The MESP critical points for a 3�21G optimized/6�31G** basis are similar to the corresponding 6�31G** optimized/6�31G** ones. More generally, the qualitative features of the MESP topography computed at the polarized level are independent of the level at which optimization is carried out. For a proper representation of oxygen lone pairs, however, optimization using a polarized basis set is required. The nature of the substituent drastically changes the MESP distribution over the phenyl ring. The values and positions of MESP minima indicate the most active site for electrophilic attack. This point is strengthened by a study of disubstituted benzenes.