Surface thermodynamic functions of dilute solutions of methylcyclohexanols in ethylene glycol

Surface thermodynamic functions (surface entropy, surface enthalpy, and surface composition) of dilute solutions of 2-, 3-, and 4-methylcyclohexanol in ethylene glycol were obtained using surface tension measurements at various temperatures. Surface excess values and surface mole fractions were obtained from Gibbs equation and extended Langmuir model respectively. The results show that all methylcyclohexanols are surface active in ethylene glycol. The lyophobicity of solutes decreases with increasing temperature. The presence of a maximum point in the surface entropy diagram in all systems is explained by the formation of clathrate-like solvates at the surface of these systems.     

Density functional theory study of the Fourier transform infrared and Raman spectra of Cu(II) bis-acetylacetone

Fourier transform infrared and Fourier transform Raman spectra of Cu(II) bis-acetylacetone have been obtained. The geometry, frequency and intensity of the vibrational bands of this compound and its 1,5-(13)C(2), 3-(13)C, 1,3,5-(13)C(3), 2,4-(13)C(2), (18)O(2) and 2,4-(13)C(2)-(18)O(2) derivatives were obtained by the density functional theory (DFT) with the B3LYP functional and using the 6-31G(*) and 3-21G(*) basis sets. The calculated frequencies are compared with the solid infrared and Raman spectra. All the measured infrared and Raman bands were interpreted in terms of the calculated vibrational modes. The percentage of deviation of the bond lengths and bond angles gives a good picture of the normal modes, and serves as a basis for the assignment of the wavenumbers. Most computed bands are predicted to be at higher wavenumbers than the experimental bands. The calculated geometrical parameters show slight differences compared with the experimental results. These differences can be explained by the different physical state of Cu(II) bis-acetylacetone. The DFT-B3LYP calculations assumed a free molecule in the gas phase. Analysis of the vibrational spectra indicates a strong coupling between the chelated ring modes.     

A new modification of false position method based on homotopy analysis method

A new modification of false position method for solving nonlinear equations is presented by applying homotopy analysis method （HAM）. Some numerical illustrations are given to show the efficiency of algorithm.     

Preparation and characterization of NiO nanoparticles from thermal decomposition of the [Ni(en)3](NO3)2 complex: A facile and low-temperature route

NiO nanoparticles with an average size of 15 nm were easily prepared via the thermal decomposition of the tris(ethylenediamine)Ni(II) nitrate complex [Ni(en)₃](NO₃)₂ as a new precursor at low temperature, and the nanoparticles were characterized by thermal analysis (TGA/DTA), X-ray diffraction (XRD), Fourier-transformed infrared spectroscopy (FT-IR), UV-Vis spectroscopy, BET specific surface area measurement, scanning electron microscopy (SEM), energy-dispersive X-ray spectroscopy (EDX), transmission electron microscopy (TEM) and magnetic measurements. The magnetic measurements confirm that the product shows a ferromagnetic behavior at room temperature, which may be ascribed to a size confinement effect. The NiO nanoparticles prepared by this method could be an appropriate photocatalytic material due to a strong absorption band at 325 nm. This method is simple, fast, safe, low-cost and also suitable for industrial production of high purity NiO nanoparticles for applied purposes.     

Spectrophotometric determination of the formation constants of some transition metal cations with a new synthetic Schiff base in dichloromethane and chloroform using rank annihilation factor analysis

The complex formation between a new synthesized Schiff base and the cations Ni²⁺, Co²⁺, Cu²⁺, Zn²⁺ in dichloromethane (DCM) and chloroform solutions was investigated spectrophotometrically using rank annihilation factor analysis (RAFA). The results of mole ratio plots and continuous variation data show the stoichiometry of complexation were found to be 1:1, and 2:1 metal ion to ligand. The stoichiometry was obtained as 1:1 metal ion to ligand ratio for Co²⁺, Ni²⁺ and Zn²⁺ in chloroform and 2:1 for Cu²⁺. In DCM the stoichiometry was obtained as 1:1 for Co²⁺ and 2:1 for Ni²⁺ and Zn²⁺ and a consecutive 2:1 metal ion to ligand ratio was obtained for Cu²⁺. Formation constants of these complexes were estimated by application of RAFA on spectrophotometric data. In this process the contribution of ligand was removed from the absorbance data matrix when the complex stability constant acts as an optimizing object and simply combined with the pure spectrum of the ligand, the rank of the original data matrix can be reduced by one by annihilating the information of the ligand from the original data matrix.     

Catalytic study of the copper-based magnetic nanocatalyst on the aerobic oxidation of alcohols in water

A copper-based magnetic nanocatalyst has been prepared by co-precipitation method and characterized by FESEM, EDS, TEM, XRD, XRF, ICP–OES, FTIR, and BET analysis. This new nanocatalyst displays a good activity toward the aerobic oxidation of a wide range of alcohols in water. Moreover, it is recyclable up to five following runs by simple filtration without any significant loss of its catalytic activity.

     

Synthesis and characterization of two new fluorescent macrocycles: A novel fluorescent chemosensor for zinc ion

Two new macrocyclic systems (L¹, L²) containing two emissive naphthalene were synthesized and characterized. The macrocycles were studied by ¹H NMR, ¹³C NMR, COSY, HMQC, DEPT, microanalysis and mass spectroscopy. The influence of metal cations Na⁺, Cr³⁺, Mn²⁺, Fe³⁺, Co²⁺, Ni²⁺, Cu²⁺, Zn²⁺, Cd²⁺, and Hg²⁺ on the spectroscopic properties of the macrocyclic systems in acetonitrile/DMF 9:1 (v/v) mixtures were investigated by means of absorption and emission spectrophotometry. The macrocycle L¹ was found to be as an effective fluorescence sensor for Zn²⁺ ions. Zn²⁺ and Cd²⁺ ions show the most effects on the fluorescence intensity of L².     

Remote photoacoustic imaging on solid material using a two-wave mixing interferometer

We report on remote and contactless photoacoustic imaging (PAI) for the inspection of solid materials using a two-wave mixing interferometer. In this Letter, a semitransparent sample was excited with picosecond laser pulses. The local absorption of the electromagnetic radiation led to generation of broadband ultrasonic waves inside the sample. Ultrasonic waves arriving at the sample surface were detected utilizing a two-wave mixing interferometer. After data acquisition, the initial pressure distribution was reconstructed using a Fourier space synthetic aperture technique algorithm. We show the potential of PAI for the inspection of semitransparent solid materials.     

Modeling elongational viscosity of blends of linear and long-chain branched polypropylenes

To enhance the melt strength of a conventional linear polypropylene (L-PP), blends with a long-chain branched polypropylene (LCB-PP) were produced by adding 2, 5, 10, 25, 50, and 75 wt% of LCB-PP to L-PP and mixing in a twin screw extruder. It was found that, already, an addition of 10% or less of LCB-PP to L-PP leads to significant strain hardening. Elongational viscosity data of L-PP and LCB-PP and those of their blends were analyzed by the use of the molecular stress function (MSF) theory. While L-PP is characterized by the MSF parameter, β=1 (typical for linear melts), and shows very little chain stretch (), melt elongational behavior of LCB-PP is characterized by the MSF parameters, β=2 (typical of LCB melts), and (which corresponds to a maximum stretch of molecular chains by a factor of 15). By extruding LCB-PP, a refining effect is observed similar to the refining effects seen in low density polyethylene (LDPE), which reduces the steady-state elongational viscosity and reduces to 121. A second-order mixing rule for the fractional relaxation moduli, g _i , was found to show good agreement with the linear-viscoelastic data of the blends. To simulate the elongational viscosities of the L-PP/LCB-PP blends, a similar second-order mixing rule was used for the MSF parameter, β, while a first-order mixing rule was found to be appropriate for . This allows for a quantitative prediction of the time-dependent elongational viscosities of all L-PP/LCB-PP blends on the basis of the linear and nonlinear parameters of the mixing components L-PP and LCB-PP only. Comparison between the steady-state elongational viscosities as obtained from creep experiments shows good agreement with predictions.     

Antiferromagnetic half-metallicity of transition metal nitrides under volume expansion

The transition metal pnictides ABX₂ have been recently proposed as half-metallic fully compensated ferrimagnets, also briefly referred to as half-metallic “antiferromagnets” [N. Long, M.Ogura, H. Akai, J. Phys.: Condens. Matter 21, 064241 (2009)]. In this work we carry out a systematic study of the more promising cases of the transition metal nitrides MnCoN₂ and NiCrN₂ on the basis of density functional theory in the framework of full-potential linearized augmented plane wave method. The electronic structures and the magnetic properties of the above hypothetical compounds in Zinc-blende-type, NaCl-type, and Wurtzite-type structure are calculated within generalized gradient approximation. The results reveal that, although these compounds are metallic in their bulk equilibrium in all three structures, they exhibit antiferromagnetic half-metallicity under negative stress or volume expansion in a limited range of lattice parameters, which is significantly larger than the equilibrium values. This suggests that a situation in which half-metallicity may arise, is when these compounds are coated on semiconducting layers of larger lattice constant.