Synthesis, thermal, spectral and magnetic studies of complexes of Co(II), Ni(II), Cu(II), Ru(II), Pd(II) and Pt(II) with 2, 3-disubstituted quinazolin-(3H)-4-ones

A number of complexes of Co(II), Ni(II), Cu(II), Ru(II), Pd(II) and Pt(II) with 2-methyl-3-(carboxy methyl) quinazolin (3H)-4-one (MCMQ) and 2-phenyl-3-(carboxy methyl) quinazolin (3H)-4-one (PCMQ) have been synthesized and characterized by analytical, conductivity, thermal, magnetic, infrared, electronic, proton magnetic resonance and electron spin resonance spectral data. Based on analytical data, the stoichiometry and the association with other molecules of the complexes have been determined. Conductivity data show that all these complexes are nonelectrolytes. Infrared and PMR spectral data indicate that both the ligands are uninegative bidentate with all the metal ions. Based on electronic spectral data, the geometries of the complexes have been indicated. Electronic spectral parameters for Co(II) and Ni(II) and ESR parameters for Cu(II) complexes have been calculated and relevant conclusions have been drawn with respect to the nature of bonds present in them.     

Optimized geometry and electronic structure of graphyne-like silicyne nanoribbons

Silicyne, a silicon allotrope, which is closely related to silicene and has graphyne-like structure, is theoretically investigated in this work. Its optimized geometry and electronic band structure are calculated by means of the first-principles frozen-core projector-augmented wave method implemented in the Vienna ab initio simulation package (VASP). We find that the lattice parameter is 9.5, the silicon chain between hexagons is composed of disilynic linkages (-Si≡Si-) rather than cumulative linkages (=Si=Si=), and the binding energy is 3.41 eV per atom. The band structure is calculated by adopting the generalized gradient approximation and hybrid functionals. The band gap produced by the HSE06 functional is 0.73 eV, which is nearly triple that by the generalized gradient approximation of Perdew-Burke-Ernzerhof functional.     

On the Geometric Factor of a Cylindrical Particle Detector

The geometric factor of a system for registration of the hard component radiation, consisting of two cylindrical detectors, is calculated. This problem is solved for the first time supposing the detectors have finite thickness. It is shown that the registration effectivity of the cosmic radiation does not depend on the thickness of a detector with a bigger radius. An analytical expression is obtained for the dependence of the geometric factor on the parameters of the considered system.     

堆用蒙特卡罗程序几何重复结构功能开发

介绍了反应堆物理蒙特卡罗程序几何重复结构功能;以MCNP和反应堆用蒙特卡罗模拟程序RMC为例介绍了常见的重复结构输入及实现方式;简要介绍了三种用于几何层级、重复结构计算的加速功能;以大亚湾反应堆组件和全堆芯为例,比较了RMC和MCNP的计算时间,结果显示RMC相对于MCNP获得了3~9倍的加速效果。     

Internal Reflection and ATR Spectroscopy

Abstract

The connection between ATR spectroscopy and the physical phenomena of internal reflection and evanescent wave is reviewed. In this context advanced aspects of ATR spectroscopy are discussed. A brief review of the accessories used for ATR measurements is given along with a cursory review of general strategies for their incorporation into FTIR spectrometers.     

Influence of Template Geometry on Polymer Micro-Structure Duplication in Electrohydrodynamics Patterning Process

Electrohydrodynamics patterning is a process for electrically duplicating micro–nano patterns on polymer films by applying an electrical field. An investigation into the hydraulic behavior of the polymer as affected by the template-modulated electrical field is critical for understanding the process capability and template design. A coupling model is presented to characterize the influence of template geometry on the pattern duplication. The transient simulation is carried out to study the formation of a pattern. It is proposed that the electrical field modulated by the template can be divided into a spatially nonhomogeneous component which generates the periodic pillars undesirably and a spatially nonhomogeneous component which generates a duplication of the template pattern as desired. We find that the template geometry has a significant effect on the template-modulated electrohydrodynamics. A high-fidelity duplication of pattern is better suited to a low projection ratio, a decreased template spacer height, and an increased pattern aspect ratio.     

The Sensitized Quantum Yield at Photodehydrogenation Reaction of Abietic Acid

The re-cycled irradiation of abietic acid above 300 nm with benzophenone and copper(ii) pivalate in toluene solution has resulted in conversion to dehydroabietic acid with a quantum yield ranging from 9.6 to 5.5. The high quantum yield may be attributed to the re-generation of benzophenone by means of the electron transfer reaction of benzophenone radical and to some additional reactions on formation of dehydroabietic acid.     

Post-buckling behavior of a fixed arch for variable geometry structures

The behavior of a bistable strut for variable geometry structures was investigated in this paper. A fixed shallow arch subjected to a central concentrated load was used to study the equilibrium path of the bistable strut. Based on a nonlinear strain–displacement relationship, the critical loads for both the symmetric snap-through and asymmetric bifurcation buckling modes were obtained. Moreover, the principal of virtual work was also used to establish the post-buckling differential equilibrium equations of the arch in the horizontal and vertical directions. Therefore, the whole mechanical behavior before and after the buckling of fixed arches is investigated.