Magnetic structure of double perovskites Ca2MWO6 (M=Co, Ni): A first principles study

First principles calculations have been performed to study the electronic and magnetic structures of double perovskites Ca₂MWO₆ (M=Co, Ni) using full potential linearized augmented plane wave method. The density of states and spin magnetic moments are calculated and we have examined the valence states of Co, Ni and W ions. The results predict the half-metallic ground state of Ca₂CoWO₆ and the insulating nature of Ca₂NiWO₆.     

First principles study of small cobalt clusters encapsulated in C60 and C82 spherical nanocages

Structural, electronic and magnetic properties of the small Co_n clusters (n = 2-7) endohedrally doped in C₆₀ (Ih) and C₈₂ (C2v) fullerenes were investigated using ab initio calculations based on the density functional theory. It is found that the encapsulated Co_n clusters inside C₆₀ and C₈₂ cages are energetically favorable except for Co₇@C₆₀. The encapsulation does not change significantly the structure of the enclosed clusters, but the magnetic moment of the clusters reduces due to a stronger Co-C hybridization for the larger clusters.     

Second-order moment modeling of dispersed two-phase turbulence——Part 1:USM,k-ε-k_p,and non-linear k-ε-k_p two-phase turbulence models

Turbulent dispersed multiphase flows,including gas-particle,gas-droplet and bubble-liquid flows,are widely encountered in various engineering facilities.Modeling of two-phase turbulence,in particular the dispersed phase turbulence,is the key problem in the Eulerian-Eulerian simulation of practical dispersed multiphase flows.Although different models were developed and used,the experimental validation shows that they cannot always give satisfactory prediction results.In this paper the present author give a d...     

A Valence Bond Study of the Low‐Lying States of the NF Molecule

The electronic structures of the three lowest‐lying states of NF are investigated by means of modern valence bond (VB) methods such as the VB self‐consistent field (VBSCF), breathing orbital VB (BOVB), and VB configuration interaction (VBCI) methods. The wave functions for the three states are expressed in terms of 9–12 VB structures, which can be further condensed into three or four classical Lewis structures, whose weights are quantitatively estimated. Despite the compactness of the wave functions, the BOVB and VBCI methods reproduce the spectroscopic properties and dipole moments of the three states well, in good agreement with previous computational studies and experimental values. By analogy to the isoelectronic O₂ molecule, the ground state ³Σ^? possesses both a σ bond and 3‐electron π bonds. However, here the polar σ bond contributes the most to the overall bonding. It is augmented by a fractional (19 %) contribution of three‐electron π bonding that arises from π charge transfer from fluorine to nitrogen. In the singlet ¹Δ and ¹Σ⁺ excited states the π‐bonding component is classically covalent, and it contributes 28 % and 37 % to the overall bonding picture for the two states, respectively. The resonance energies are calculated and reveal that π bonding contributes at least 24, 35 and 42 kcal mol^?1 to the total bonding energies of the ³Σ^?, ¹Δ and ¹Σ⁺ states, respectively. Some unusual properties of the NF molecule, like the equilibrium distance shortening and bonding energy increasing upon excitation, the counterintuitive values of the dipole moments and the reversal of the dipole moments as the bond is stretched, are interpreted in the light of the simple valence bond picture. The overall polarity of the molecule is very small in the ground state, and is opposite to the relative electronegativity of N vs F in the singlet excited states. The values of the dipole moments in the three states are quantitatively accounted for by the calculated weights of the VB structures.     

Dipole moment of a metallocene precatalyst in the ground and excited states

Electric dipole moments of a highly emissive metallocene precatalyst, namely, the Zr^IV π-complex in the ground and triplet states, were estimated by the method of spectral shifts and quantum chemical DFT calculations. Published in Russian in Izvestiya Akademii Nauk. Seriya Khimicheskaya, No. 6, pp. 1145–1150, June, 2008.     

Moment estimates for weak solutions to the Navier–Stokes equations in half‐space

We establish the moment estimates for a class of global weak solutions to the Navier–Stokes equations in the half‐space. Copyright © 2009 John Wiley & Sons, Ltd.     

Multi‐material incompressible flow simulation using the moment‐of‐fluid method

This paper compares the numerical performance of the moment‐of‐fluid (MOF) interface reconstruction technique with Youngs, LVIRA, power diagram (PD), and Swartz interface reconstruction techniques in the context of a volume‐of‐fluid (VOF) based finite element projection method for the numerical simulation of variable‐density incompressible viscous flows. In pure advection tests with multiple materials MOF shows dramatic improvements in accuracy compared with the other methods. In incompressible flows where density differences determine the flow evolution, all the methods perform similarly for two material flows on structured grids. On unstructured grids, the second‐order MOF, LVIRA, and Swartz methods perform similarly and show improvement over the first‐order Youngs' and PD methods. For flow simulations with more than two materials, MOF shows increased accuracy in interface positions on coarse meshes. In most cases, the convergence and accuracy of the computed flow solution was not strongly affected by interface reconstruction method. Published in 2009 by John Wiley & Sons, Ltd.     

Hyperfine spectra of KBr and KI

The molecular beam electric resonance technique has been used to conduct a high precision examination of the hyperfine spectra of ³⁹K⁷⁹Br, ³⁹K⁸¹Br and ³⁹K¹²⁷I. Coupling constants for the nuclear electric quadrupole interactions, the spin–rotation interactions, the tensor and scalar spin–spin interactions, as well as the electric dipole moment of KI, and their dependence on vibrational and rotational state have been determined. A few transitions observed for ⁴¹K¹²⁷I show a small shift in the iodine nuclear electric quadrupole interaction, and the fit improves somewhat with the inclusion of an iodine nuclear electric hexadecapole interaction term.