Maximum entropy principle for rarefied polyatomic gases

The aim of this paper is to show that the procedure of maximum entropy principle for the closure of the moments equations for rarefied monatomic gases can be extended also to polyatomic gases. The main difference with respect to the usual procedure is the existence of two hierarchies of macroscopic equations for moments of suitable distribution function, in which the internal energy of a molecule is taken into account. The field equations for 14 moments of the distribution function, which include dynamic pressure, are derived. The entropy and the entropy flux are shown to be a generalization of the ones for classical Grad’s distribution. The results are in perfect agreement with the recent macroscopic approach of extended thermodynamics for real gases.     

Thermal collapse of spin polarization in half-metallic ferromagnets

We propose two novel approaches to study the temperature dependence of the magnetization and the spin polarization at the Fermi level in magnetic compounds, and apply them to half-metallic ferromagnets. We reveal a new mechanism, where the hybridization of states forming the half-metallic gap depends on thermal spin fluctuations and the polarization can drop abruptly at temperatures much lower than the Curie point. We verify this for NiMnSb by ab initio calculations. The thermal properties are studied by mapping ab initio results to an extended Heisenberg model which includes longitudinal fluctuations and is solved by a Monte Carlo method.     

Theoretical analysis of the experimental UV-Vis absorption spectra of some phenolic Schiff bases

The time-dependent density functional theory (TDDFT) was applied in conjunction with the natural bond orbital analysis to examine the UV-Vis properties of 10 phenolic Schiff bases. The calculations were performed with different functionals, but main discussion refers to results obtained at the B3LYP/6-311+G(d,p) level of theory. The approach based on the natural localised molecular orbital clusters indicates similar behaviour for majority of examined compounds. The HOMO (“highest occupied molecular orbital”) cluster is delocalised over the ring which is electron richer, the HOMO-1 cluster is spread over the other ring, whereas the LUMO (“lowest unoccupied molecular orbital”) cluster is situated on the imino group. The two bands at long wavelengths correspond to the HOMO → LUMO and HOMO-1 → LUMO transitions, i.e. from both A and B rings to the imino group. The next band originates from a transition from the imino group to the imino group. The band at the smallest wavelengths originates from a transition from the A ring to the A ring, or from the B ring to the B ring. Our findings are in very good agreement with the existing literature data.     

Eliashberg theory for disordered superconductors. II. Tunneling into disordered two-dimensional Pb films

A series ofc-axis oriented YBa₂Cu₃O _x -films with different oxygen content were prepared by laser deposition. The oxygen contentx was determined by X-ray diffraction and by resonant Rutherford-back-scattering (RRBS) measurements. Thec-axis length in these films of YBa₂Cu₃O _x is about 0.5% larger compared to bulk values. We describe transport measurements in magnetic fields up to 7 Tesla between room temperature andT _c in samples with an oxygen content between the orthorhombic-to-tetragonal transition (x6.4) and full oxygenation (x7). The ratio /R _H was investigated with respect to the two-dimensional Luttinger liquid theory and the model of the two-dimensional ionic metal. We report on deviations from the expected quadratic temperature behaviour of /R _H , especially in films with high oxygen content.     

On Modeling of the Spectral Line Shape of Heavy Neutral Nonhydrogen-Like Emitters

A method of simulating the contour of the asymmetric spectral lines of neutral nonhydrogen-like atoms in a plasma is suggested. The methods of nonlinear regression are used to approximate the experimental data by a model function. The method has been checked on the spectral lines emitted by the electric arc stabilized by the walls. The method makes it possible to evaluate the Stark parameters directly from the experimentally obtained shapes of isolated or overlapping spectral lines.     

Brillouin spectra of liquid mixtures of phytol in carbontetrachloride and toluene

Measurements of Ar ion laser excited Rayleigh-Brillouin spectra of liquid phytol-carbontetrachloride and phytoltoluene mixtures were performed and used to calculate the hypersonic velocities. Therefrom it seems that the behaviour of the solutions is close to “ideal”.     

Mytilus galloprovincialis as a bioindicator of environmental conditions: the case of the eastern coast of the Adriatic Sea

The marine mussel Mytilus galloprovincialis lives attached to the surface of hard substrata, where its exposure and relative immobility allow it to record changes in ambient seawater. It is also found along the eastern coast of the Adriatic Sea. Oxygen and carbon isotopes were analysed for calcite and aragonite in separate shell layers, while major, minor and trace elements in the bulk shell were analysed to evaluate environmental conditions such as the temperature of carbonate deposition, freshwater influence and locations of anthropogenic pollution. We found that, on average, aragonite is enriched by 1.1‰ in (13)C and by 0.2‰ in (18)O compared with calcite. The calculated temperatures for M. galloprovincialis shell growth from the investigated area range from 13.4 to 20.9 °C for calcite and from 16.6 to 23.1 °C for aragonite. According to the δ(18)O and δ(13)C values of shell layers, we can separate the investigated area into three locations: those with more influence of freshwater, those with less influence of freshwater and those with marine environments. The highest concentrations of manganese, barium, boron, arsenic, nickel and chromium were observed in shells from Omis, Bacvice and Zablace (Central Adriatic) and Sv. Ivan (South Adriatic), where chemical and heavy industries are located and where sewage is known to be discharged into coastal areas. The highest concentrations of zinc, lead and copper were measured in samples from Pula, Rijeka and Gruz, where there are also ports in addition to industry.