Compressibility of Nonideal Deuterium and Helium Plasmas up to 20 TPa

Journal of Experimental and Theoretical Physics - We present our experimental results on the compressibility of strongly coupled (nonideal) degenerate deuterium and helium plasmas...     

Measurement of the quasi-isentropic compressibility of a helium plasma at a pressure of about 5000 GPa

The quasi-isentropic compressibility of a helium plasma has been measured using a spherical experimental chamber, as well as an X-ray diffraction complex consisting of three betatrons and a multichannel optoelectronic system for the detection of X-ray images. The density of the compressed helium plasma of about 8 g/cm³ has been obtained in the experiment at a pressure of 5000 GPa. Analysis of the data indicates that helium at the measured parameters is in a single ionized state.     

Fully relativistic calculations of ThF4

Based on the results of first‐principles density functional theory calculations of the electronic structure of ThF₄ in solid state and molecular form, the study of the Th6p, 5f, 6d, 7s and F2s, 2p states was done. We used the fully relativistic cluster discrete variational method with the local exchange‐correlation potential. The hybridization of F2p and Th5f, 6d, 7s, 7p states in the valence molecular orbitals (VMOs) in the region 0–10 eV and of F2s and Th6p states in the inner valence molecular orbitals (IVMOs) in the region 10–50 eV was studied. The results of relativistic cluster calculations are compared with those obtained for ThF₄ molecule. The energies of ionization of VMOs and of IVMOs were evaluated on the basis of the ground‐state and Slater's transition‐state calculations. The MO energy levels provide a satisfactory interpretation of experimental photoelectron spectra. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2010     

A comparative study of graphene materials formed by thermal exfoliation of graphite oxide and chlorine trifluoride-intercalated graphite

Graphene 3D materials GM1 and GM2 obtained by explosive exfoliation of graphite oxide and graphite intercalated with chlorine trifluoride, respectively, have been studied by elemental analysis, X-ray photoelectron spectroscopy, mass spectrometry, infrared and Raman spectroscopy, and scanning electron microscopy. The specific surface area, the pore size, and electrical conductivity of the materials have been measured. A comparative study has shown that the gas mixture produced during the preparation of GM1 is less hazardous than that in the case of GM2. However, GM2 exhibits a higher conductivity and a larger size of graphene crystallites. The feasibility of isolation of a suspension of graphene nanosheets from the test 3D materials has been demonstrated. Possible applications of these materials are discussed.     

Calculations of interaction energy between certain components of large multimolecular complexes

A scheme is proposed for calculating the energies of interaction between certain components of large multimolecular systems. These energies are used to model the binding and extraction of metal ions and metal complexes in solutions. The procedure can be extended with ease to calculate the energies of interaction between any two components of an arbitrary polyatomic system. Practical application of the scheme is illustrated taking actinide binding by different sorbents in solutions as examples.     

Luminescence of CdSe/Al<Subscript>2</Subscript>O<Subscript>3</Subscript> quantum wires at high photoexcitation levels

Nonlinear dependence of the CdSe/Al₂O₃ quantum wire luminescence intensity on the photoexcitation level and an asymmetric broadening of luminescence spectra accompanied by a high-frequency shift of the maximum are observed and explained in terms of the dominant filling of exciton phase space in wires with different cross sections.     

Magnetization of beryllium oxide in the presence of nonmagnetic impurities: Boron,carbon, and nitrogen

The electronic and magnetic states of a nonmagnetic insulator, namely, beryllium oxide, doped with nonmagnetic 2p elements (boron, carbon, and nitrogen) are studied using the density functional theory. The spin polarization of the 2p impurity states, as well as the transition of the doped BeO:(B,C,N) systems to the states of semiconducting or half-metallic magnets, is observed. The prospects for creating new magnetic materials by doping nonmagnetic insulators with nonmagnetic p impurities are discussed.     

Group properties and exact solutions of equations for vibrational convection of a binary mixture

A model of vibrational convection of a binary mixture with the thermodiffusion effect is considered. The symmetries of model equations are found, depending on the values of physical parameters. A partially invariant solution, which describes separation of the binary mixture in a thermodiffusion column, is constructed and studied. The influence of streamwise vibrations on the flow regime and separation of the mixture is investigated.     

Products, kinetic regularities, and mechanism of thermal decomposition of ethyl(methyl)dioxirane

The products and kinetic regularities of thermal decomposition of ethyl(methyl)dioxirane (EMD) were studied. The consumption of EMD occurs via four parallel pathways: two isomerizations to ethyl acetate and methyl propionate, solvent oxidation via insertion of the oxygen atom into the C-H bond of a solvent molecule (butanone), and hydrogen atom abstraction from the solvent by dioxirane with radical escape from the cage. The contribution of the latter route to the oxidation of butan-2-one at 35 °C is 43%. Alkyl radicals initiate EMD decomposition in an inert atmosphere. The activation parameters of EMD isomerization to esters and the reaction of EMD with butanone were determined. The isomerization of EMD was studied by the DFT method. The geometric parameters were optimized at the UB3LYP level using the 6-31G** and/or 6-311+G** basis sets. The calculated energies were corrected taking into account zero-point vibrations. The theoretical results are in good agreement with experimental data. The mechanism of EMD thermolysis is considered. Published in Russian in Izvestiya Akademii Nauk. Seriya Khimicheskaya, No. 10, pp. 1716–1723, October, 2006.     

Electronic structure of fluoroborates activated by rare-earth elements

Institute of Chemistry, Ural Branch, Academy of Sciences of the USSR. A. V. Bogatskii Physicochemical Institute, Academy of Sciences of the Ukrainian SSR. Translated from Zhurnal Strukturnoi Khimii, Vol. 32, No. 5, pp. 9–16, September–October, 1991.