Influence of Amorphous Boron Grain Size, High Isostatic Pressure, Annealing Temperature, and Filling Density of Unreacted Material on Structure, Critical Parameters, N-Value, and Engineering Critical Current Density in Mgb2 Wires.

Our results show that a lower density of unreacted Mg + B material during an Mg solid-state synthesis reaction leads to a significant reduction in the quantity of the superconducting phase and lowers the homogeneity of the superconducting material. It also significantly reduces the irreversible magnetic field (Birr), critical temperature (Tc), upper magnetic field (Bc2), engineered critical current density (Jec), and n-value, despite high isostatic pressure (HIP) treatment and the use of nanoboron in the sample. Our measurements show that samples with large boron grains with an 8% higher density of unreacted Mg + B material allow better critical parameters to be achieved. Studies have shown that the density of unreacted material has little effect on Birr, Tc, Bc2, Jec, and the n-value for an Mg liquid-state synthesis reaction. The results show that the critical parameters during an Mg liquid-state synthesis reaction depend mainly on grain size. Nanoboron grains allow for the highest Birr, Tc, Bc2, Jec, and n-values. Scanning electron microscopy (SEM) images taken from the longitudinal sections of the wires show that the samples annealed under low isostatic pressure have a highly heterogeneous structure. High isostatic pressure heat treatment greatly improves the homogeneity of MgB2.

Experimental and theoretical studies on the identification of p-biphenyloxycarbonylphenyl acrylate.

This study presents the identification of a title compound, p-biphenyloxycarbonylphenyl acrylate by means of experimental and theoretical evidences. The spectroscopic properties of the compound were experimentally investigated by Fourier transformation-infrared spectra (in the region 400-4000 cm(-1)) and nuclear magnetic resonance (NMR) chemical shifts (with a frequency of 400 MHz). Moreover, the optimized molecular structures, vibrational frequencies including infrared intensities and Raman activities, corresponding vibrational spectra interpreted with the aid of normal coordinate analysis based on scaled density functional force field, thermodynamic properties, atomic charges and ultraviolet-visible (UV-vis) spectra were analyzed utilizing ab initio Hartree-Fock (HF) and Density Functional Theory (B3LYP) methods at 6-31G(d,p) calculation level. It was found that the vibrational frequencies and chemical shifts obtained were shown to have a good agreement with available experimental results. We not only simulated frontier molecular orbitals (FMO) and molecular electrostatic potential (MEP) but also evaluated the transition state and energy band gap clearly.

Ab initio Hartree-Fock and density functional theory study on characterization of 3-(5-methylthiazol-2-yldiazenyl)-2-phenyl-1H-indole.

The optimized molecular structures, vibrational frequencies, corresponding vibrational assignments, thermodynamic properties, UV-vis spectra and atomic charges of 3-(5-methylthiazol-2-yldiazenyl)-2-phenyl-1H-indole molecule have been investigated using ab initio Hartree-Fock (HF) and density functional theory (B3LYP) methods at 6-31G (d,p) basis set. The obtained bond lengths and bond angles have been seen to be good agreement with the experimental data. After calculated vibrational frequencies have been compared with each other, the correlation coefficient has been determined. Moreover, we have not only simulated highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) but also determined the transition state and energy band gap. Infrared intensities and Raman activities have been also reported.