Ab initio calculated electron densities for tetrahedral sheet [H2Si2O5]∞ in phyllosilicates

Periodic ab initio Hartree-Fock LCAO calculations have been carried out on the two dimensional sheet of SiO₄ tetrahedra, representing one of the basic constituting units of layer silicates, using Huzinaga's DZP basis sets. The influence of the basis set on the chemical bonding picture is characterized by Mulliken atomic charges and by electron density maps. Silicon atomic charges +1.6 ¦e¦ are more realistic than those +2.4 ¦e¦ reported for smaller basis sets. The silicon d orbital population is found to be 0.6 in close agreement with molecular data. Electron density maps indicate the absence of charge density in the center of the ditrigonal cavity. The charge buildup of nonbonding basal oxygen orbitals is directed mainly downwards perpendicular to the sheet plane.     

A computational study of nonresonant cross-field diffusion of energetic particles due to their interaction with interplanetary magnetic decreases

We present a new method of calculating cross-field diffusion of charged particles due to their interactions with interplanetary magnetic decreases (MDs) in high heliospheric latitudes. We use a geometric model that evaluates perpendicular diffusion to the ambient magnetic field as a function of particle's gyroradius, MD radius, ratio between fields outside and inside the MD, and a random impact parameter. We use Ulysses magnetic field data of 1994 to identify the MDs and get the empirical size and magnetic field decrease distribution functions. We let protons with energies ranging from 100 keV to 2 MeV interact with MDs. The MD characteristics are taken from the observational distribution functions using the Monte Carlo method. Calculations show that the increase in diffusion tends to saturate when particles' gyroradius becomes as large as MD radii, and that particles' gyroradius increases faster than diffusion distance as the energy of the particles is increased.     

Propagation of the Rossby waves on two dimensional rectangular grids

Summary A simple two-dimensional quasi-geostrophic linearized model of the atmosphere is used to investigate the behaviour of the quasi-geostrophic modes for five horizontal rectangular grids. Numerical expressions for frequencies of Rossby waves for all grids are evaluated. It was found that the B and C grids produce only negative frequencies as well as the continuous case. The D grid has negative and zero frequencies. Finally, it was found that the A and E grids produce positive frequencies and eastward moving Rossby waves.With 2 Figures     

Magnetic field measurements in India during the last two centuries

Summary The direction of the geomagnetic field has changed substantially less in India than in Europe since the end of the 18th century.Whereas the European geomagnetic time series indicate a tendency of secular variation from which a remarkable westward drift of the non-axial field can be deduced, in India the field direction seems to have remained more or less fixed over the last two centuries. The drift of the non-axial field seems to be very small, or even eastward.     

Variable resolution on quasi-uniform grids: linear advection experiments

Summary A couple of different techniques for implementing the variable resolution within numerical models of the atmosphere that use quasi-uniform grids are estimated and compared based on their merit in the simple linear advection experiments. These techniques are: grid stretching, Schmidt transforming and grid overlapping. The quasi-uniform grids are: a conformal cubic and an octagonal grid. The techniques for the variable resolution are evaluated from the perspective of their effects on numerical solution and the practicality of their application. Our analysis suggests that the grid stretching is for now the most optimal choice. However, a special form of grid overlapping is presented that has potential to become a viable alternative in the future.     

Eddy energy dissipation rate and puff diffusion during calms

The paper considers a puff diffusion in its inertial stage when particle separation obeys the laws of the inertial subrange and depends only on eddy energy dissipation rate . The can be determined in the surface layer by the turbulent kinetic energy equation. Similarity equations connect with diffusion measure .A simple analytical model has been deduced to estimate pollutants diffusion during calms.     

Improvement of Vertical Diffusion Analytic Schemes Under Stable Atmospheric Conditions

Based on gradient transport theory or K-theory, turbulent transport in the atmosphere has long been parameterized using the eddy diffusivity. Due to its simplicity, this approach has often been applied in many numerical models but rarely tested with observations. Here, the widely used O’Brien cubic polynomial approach has been validated together with an exponential approach against eddy diffusivity profiles determined from measurements and from large-eddy simulation data in stable conditions. Verification is completed by analyzing the variability effects on pollutant concentrations of two different vertical diffusion (K(z)) schemes incorporated in an atmospheric chemical model. It is shown that the analytical, exponential solution agrees better with observations than the O’Brien profile and should be used henceforth in practical applications.     

Applying size segregation to relate the surrounding aerosol pollution to its source

Size segregated sampling of aerosol particles at the coal-fired power station Šoštanj, Slovenia was performed by a newly developed system. In addition, simultaneous sampling of particles was performed at two locations, Velenje and Veliki vrh, chosen on the basis of long term monitoring of SO₂ in the influential area of power plant. The signature of the power plant (e.g. characteristic size distributions of some typical trace elements) was identified. For elements, like As, Mo, Cd and Ga, which are typical for coal combustion, the highest concentrations were observed in the size range between 1 and 4 μm. For Se and sometimes for Ga two modes were identified, first between 0.1 and 0.5 μm and second between 1 and 4 μm. Ratios between the average concentrations of selected elements in fine and coarse particles collected at Veliki vrh (the most influenced location) and Velenje (usually not influenced by the thermo power station) were significantly higher than 1 in the case of Mo and Se for coarse and fine size range, while for As the ratio was higher than 1 for the coarse fraction. Consequently, Mo, Se and As were found as the most important tracers for the emissions from the investigated source. On the basis of the ratios between the concentrations of elements measured in particles at low and high SO₂ concentrations at Veliki vrh, Cd was shown to be a typical tracer as well. Our results definitely showed that size segregated measurements of particles at the source and in the influenced area give more precise information on the influence of source to the surrounding region. It was found that patterns of size distributions for typical trace elements observed at the source are found also in the influenced area, i.e. Veliki vrh.     

Annual and seasonal variability of precipitation in Vojvodina,Serbia

Annual and seasonal variability of precipitation observed at 92 stations in Vojvodina (Serbia) were analyzed during the period 1946–2006. The rainfall series were examined by means of the empirical orthogonal functions (EOF). The first set of singular vectors explains from 68.8 % (in summer) to 81.8 % (in winter) of the total variance. The temporal variability of the time series associated with the main EOF configurations (the principal components, PCs) was examined using the Mann–Kendall test and the spectral analysis. The time series of PC1 revealed decreasing trend in the winter and spring precipitation and increasing trend in the autumn, summer, and annual precipitation. The relationships between the first PC and circulation patterns, such as the North Atlantic Oscillation (NAO), the East Atlantic (EA) pattern, and East Atlantic/West Russia pattern, were also investigated. The PC1, displaying temporal behavior of the first mode, demonstrated evident correspondence with the NAO index in analysis of the annual, winter, and autumn precipitation. Power spectra of the PC1 show statistically significant oscillations of about 3.3 years for the spring precipitation and about 8 and 15 years for the winter precipitation. Comparisons with spectral analysis of authors for some regions in Europe, most of them in the Mediterranean domain, show that similar periodicities are detected.