Gap exponents for percolation processes with triangle condition

A study is made of the gap exponents for percolation processes with the triangle condition in the subcritical region. It is show that the gaps are given by _t =2 fort=2, 3,. Scaling theory predicts thatP _p (¦C ₀¦S(p))–(p _c –p) andE _p (1/¦C ₀¦; ¦C ₀¦S(p))–(p _c –p)³, whereS(p) is the typical cluster size. It is found that (p _c –p)P _p (|C ₀S(p) ^1–)(p _c –p)^1–2 and (p _c –p)³E _p (1/|C ₀|;|C ₀|S(p) ^1–))(p _c –p)^3–4.     

Broadband and band-selective IMPRESS-gHMBC: compensation of refocusing inefficiency with synchronized inversion sweep

Compensation of refocusing inefficiency in a gHMBC experiment by replacing the rectangular pi pulse with a pair of adiabatic pulses with synchronized inversion sweep (CRISIS) significantly improves the performance of the gHMBC experiment. The CRISIS-gHMBC experiment retains the pure absorptive shapes in F1 and hence results in better lineshape and higher resolution than the current versions of magnitude mode gHMBC spectra. When used as a broadband experiment, CRISIS-gHMBC, owing to better refocusing efficiency of the adiabatic pulse pairs, gives improved performance across the 13C spectral width. Moreover, it is shown that CRISIS-gHMBC is a robust and improved alternative and when used along with the IMPRESS (Improved Resolution using Symmetrically Shifted pulses) technique further increases the sensitivity and resolution without additional experimental time. The IMPRESS-CRISIS combination is demonstrated for broadband gHMBC and band-selective gHMBC experiments. The ICbs-gHMBC [IMPRESS-CRISIS-band-selective gHMBC] experiment is an attractive and better alternative to individual band-selective gHMBC.     

Synthesis, band structure, and optical properties of Ba2ZnV2O8

A novel compound Ba₂ZnV₂O₈ has been synthesized in high temperature solution reaction and its crystal structure has been characterized by means of single crystal X-ray diffraction analysis. It crystallizes in monoclinic system and belongs to space group P2₁/c with a=7.9050(16), b=16.149(3), , β=90.49(3). It builds up from 1-D branchy chains of [ZnV₂O₈⁴⁻]_∞, and the Ba²⁺ cations are located in the space among these chains. The IR spectrum, ultraviolet-visible diffuse reflection integral spectrum and fluorescent spectra of this compound have been investigated. The calculated results of energy band structure by the density functional theory method show that the solid-state compound of Ba₂ZnV₂O₈ is an insulator with direct band gap of 3.48 eV. The calculated total and partial density of states indicate that the top valence bands are contributions from the mixings of O-2p, V-3d, and Zn-3d states and low conduction bands mostly originate from unoccupied antibonding states between the V-3d and O-2p states. The V-O bonds are mostly covalence characters and Zn-O bonds are mostly ionic interactions, and the ionic interaction strength is stronger between the Ba-O than between the Zn-O. The refractive index of n_x, n_y, and n_z is estimated to be 1.7453, 1.7469, and 1.7126, respectively, at wavelength of 1060 nm for Ba₂ZnV₂O₈ crystal.     

A Theoretical Study on the Conductivity of Carbon Doped BNNT

From the changes in energy band, density of state (DOS) and electronic structure calculated by the DFT/B3LYP method, the conductivity of carbon doped boron‐nitride nanotube (BNNT), which is formed by C‐C bond substituting B‐N bond, was discussed. The results indicate that the substitution will strengthen the conductivity of the tube, and its semi‐conductivity might be adjusted by controlling the substitution.     

Bilayer studies in mixedn-decanol/n-tetradecanol complexes ofn-decylammonium beidellite

Complexes have been prepared by treatment ofn-decylammonium beidellite with mixtures ofn-decanol andn-tetradecanol with different concentrations. Measurements of the basal spacings of the obtained complexes have been performed in a wide range of temperatures. Three different bilayer phases have been established between (20 and 70°C: the _i(C₁₀) phases (=bilayers ofn-decyl chains); the _i(C₁₀/C₁₄) phases (=mixed bilayers ofn-decyl andn-tetradecyl chains in molar ratio approximately 1:1) and the _i(C₁₄) phases (=bilayer ofn-tetradecy 1 chains with then-decylammonium ions included). In all bilayer phases the chains stand perpendicular to the silicate interfaces. In definite concentration ranges two of the phases coexist, i.e., miscibility gaps occur, which disappear at temperatures higher than the temperature of the _i/ transition. The miscibility gaps are reversible with temperature. The composition of the intercalated bilayers has been studied by HPLC of the excess alkanol mixture separated from the beidellite complexes after the equilibrium has been reached. There is preferential adsorption of one of two alkanols from the mixture, which is in agreement with the observed miscibility gaps. The space filling problem as well as the structure of the three bilayer phases observed have been discussed.     

A study of preferential solvation of N-alkyl pyridinium iodides in mixed solvents containing acetonitrile

The charge transfer (CT) band maximum of N-alkyl pyridinium iodide (NAPI) has been studied as a function of the composition of binary mixed dipolar aprotic solvents. The deviation from linearity of the energy maximum (E₁₂) and the mole fraction (of a component solvent) plot is explained as due to a preferential solvation by the more polar cosolvent in the binary mixture. The extent of preferential solvation has been observed to vary with the composition, the maximum being towards the less-polar end. The role of hydrogen bond donating ability of a solvent in preferential solvation is discussed.     

Solventless injecction for packed column supercritical fluid chromatography

The adverse effects of injection solvent strength on microbore packed column SFC band broadening are demonstrated and a solventless injection system that eliminates these effects is introduced. The injection system removes solvent in a GC-like manner using a retention gap and an on-column capillary GC syringe. The analyte is delivered to the analytical column in a solvent-free plug of supercritical fluid mobile phase.     

Magnetic Orbitals and Mechanisms of Exchange I. Direct Exchange

Summary. The problem of direct exchange is examined in the simplest cases (formal coupling of two electrons initially isolated and hydrogen molecule). Then we consider the general case of a solid characterized by weak overlaps between the atomic orbitals of first-nearest neighbours so that the involved electrons are quasi-localized. We recall the physical origin of spin-orbit coupling. Its influence on direct exchange allows one to revisit Hunds rules and to express phenomenological Hamiltonians describing anisotropic couplings as well as the antisymmetrical Dzialoshinski-Moriya coupling.     

Theoretical study on the structure and property relationship of the cationic conjugated polyelectrolytes

A theoretical study using density functional theory was performed to understand the structure/property relationship of the cationic conjugated polyelectrolytes, poly[9,9-bis-(6′-N,N,N-trimethylammonium) hexyl] fluorene-alt-4,7-(2,1,3-benzothiadiazole)] (PFBT-X, where X = Br). The torsion angle between the fluorene and benzothiadiazole units in the PFBT monomer was found to substantially affect the structural and electronic properties of the cationic PFBT monomer. The changes of geometrical parameter, HOMO and LUMO energy levels, and band gap, as well as the absorption maximum are discussed in terms of the torsion in the PFBT monomer structure. For comparison, its neutral analogue, the monomer of poly(9,9-di-n-octylfluorene-alt-benzothiadiazole) (F8BT) was also studied. The length of conjugation backbone was also examined.     

Effect of the ionic strength of salts on retention and overloading behavior of ionizable compounds in reversed-phase liquid chromatography I. XTerra-C18

The influence of the salt concentration (potassium chloride) on the retention and overloading behavior of the propranolol cation (R'-NH2+ -R) on an XTerra-C18 column, in a methanol:water solution, was investigated. The adsorption isotherm data were first determined by frontal analysis (FA) for a mobile phase without salt (25% methanol, v/v). It was shown that the adsorption energy distribution calculated from these raw adsorption data is bimodal and that the isotherm model that best accounts for these data is the bi-Moreau model. Assuming that the addition of a salt into the mobile phase changes the numerical values of the parameters of the isotherm model, not its mathematical form, we used the inverse method (IM) of chromatography to determine the isotherm with seven salt concentrations in the mobile phase (40% methanol, v/v; 0, 0.002, 0.005, 0.01, 0.05, 0.1 and 0.2 M). The saturation capacities of the model increase, q(s,1) by a factor two and q(s,2) by a factor four, with increasing salt concentration in the range studied while the adsorption constant b1 increases four times and b2 decreases four times. Adsorbate-adsorbate interactions vanish in the presence of salt, consistent with results obtained previously on a C18-Kromasil column. Finally, besides the ionic strength of the solution, the size, valence, and nature of the salt ions affect the thermodynamic as well as the mass transfer kinetics of the adsorption mechanism of propranolol on the XTerra column.