A comparative post-Hartree–Fock and density functional theory study of monochalcogenide diatomic molecules

HOMO and LUMO (FMOs) play important role in the optical properties of meridianal isomer of tris(8-hydroxyquinolino)aluminum (mer-Alq3) and its derivatives. The frontier molecular orbitals (FMOs) also play a vital role in the process of charge transport. It is urgent to find the reason of FMO distribution pattern among the ligands. The structures of mer-Alq3 and its “CH”/N substituted derivatives have been optimized at the B3LYP/6-31G^* level. Energy decomposition analysis has been performed at the B3LYP/DZP level. The results of energy-partitioning analysis of ground states are discussed. It has been explained that HOMOs are on A-ligands due to weaker electrostatic interaction energy between L_a-AlL_bL_c fragments while LUMOs are on B-ligands due to weaker orbital interaction energy between L_b-AlL_aL_c fragments.     

Automatic analysis for biochip based on macromolecular compound material

This paper illustrates a way of quantifying fluorescent chromogenic information through the image processing and identification, and analyzes the correlations between fluorescent chromogenic reaction and a probe. This analytical method is an important reference for probe development, and also used for analyzing the biochip interaction. The relationship between the same type but differing concentrations of probe and fluorescent images was derived. With light field analysis of probe attachment, we performed numerical analysis of the fluorescent signal in accordance with the method of biological area analysis. Through this method, biochips can simultaneously provide many types of quantitative and qualitative figures for research reference.     

Synthesis and characterization of new meso -substituted unsymmetrical metalloporphyrins

The synthesis and characterization of new meso-substituted unsymmetrical metalloporphyrins has been described. A new modified Adler method was used for the synthesis of two unsymmetrical porphyrins. Reactions of these unsymmetrical porphyrins with metal acetates afforded the corresponding metalloporphyrins in high yields with excellent purity. These porphyrins and their metal derivatives were characterized by spectroscopic methods. However, the copper complexes were further studied by ESR spectra and zinc complex by fluorescence spectrum.     

智能建筑通信平台集约系统研究——制冷设备信号的底层通信

文中为智能建筑设计了一个通信网络系统,以实现建筑物内的低温信号采集处理和信息交换。在已有硬件设施基础上,利用基于FPGA的SOC设计技术,通过需求分析、算法设计,再到硬件开发、系统集成,实现对低温信号的处理完善,使之从系统的底层开始,为动平衡过程的所有信息交互提供服务。该系统可以满足BACNet标准和LONMARK标准,为智能建筑自控提供一套有效的信息处理模式。     

Sliding mesh algorithm for CFD analysis of helicopter rotor–fuselage aerodynamics

The study of rotor–fuselage interactional aerodynamics is central to the design and performance analysis of helicopters. However, regardless of its significance, rotor–fuselage aerodynamics has so far been addressed by very few authors. This is mainly due to the difficulties associated with both experimental and computational techniques when such complex configurations, rich in flow physics, are considered. In view of the above, the objective of this study is to develop computational tools suitable for rotor–fuselage engineering analysis based on computational fluid dynamics (CFD). To account for the relative motion between the fuselage and the rotor blades, the concept of sliding meshes is introduced. A sliding surface forms a boundary between a CFD mesh around the fuselage and a rotor‐fixed CFD mesh which rotates to account for the movement of the rotor. The sliding surface allows communication between meshes. Meshes adjacent to the sliding surface do not necessarily have matching nodes or even the same number of cell faces. This poses a problem of interpolation, which should not introduce numerical artefacts in the solution and should have minimal effects on the overall solution quality. As an additional objective, the employed sliding mesh algorithms should have small CPU overhead. The sliding mesh methods developed for this work are demonstrated for both simple and complex cases with emphasis placed on the presentation of the inner workings of the developed algorithms. Copyright © 2008 John Wiley & Sons, Ltd.     

Preparing of coherent superposition state in serial multi-A-type system by stimulated Raman adiabatic passage

A scheme for creating an arbitrary coherent superposition of two atomic states in serial multi-A-type system is proposed.This technique with the application of a control field is based on the existence of two degenerate dark states and their interaction.The mixing of the dark states can be controlled by changing the relative delay time of the control pulse.One can get any desired superposition by changing the delay time of the control pulse.     

Ab initio molecular orbital study of Fe(CO) n (n = 1–3)

Geometry optimization was performed for the ground states of FeCO, Fe(CO)₂, and Fe(CO)₃ at various levels of ab initio calculations, and the bond lengths and dissociation energies obtained were in reasonable agreement with experimental results. The nature of bonding was studied for these molecules using a complete-active-space self-consistent-field method. From the Mulliken population analysis, it was found that the traditional donation and back donation mechanism is valid for these molecules, including Fe(CO)₃, which has a pyramidal structure. Received: 27 September 1999 / Accepted: 13 January 2000 / Published online: 19 April 2000     

Some results on 4<Superscript><Emphasis Type="Italic">m</Emphasis></Superscript>2<Superscript><Emphasis Type="Italic">n</Emphasis></Superscript> designs with clear two-factor interaction components

Clear effects criterion is one of the important rules for selecting optimal fractional factorial designs, and it has become an active research issue in recent years. Tang et al. derived upper and lower bounds on the maximum number of clear two-factor interactions (2fi’s) in 2 ^n−(n−k) fractional factorial designs of resolutions III and IV by constructing a 2 ^n−(n−k) design for given k, which are only restricted for the symmetrical case. This paper proposes and studies the clear effects problem for the asymmetrical case. It improves the construction method of Tang et al. for 2 ^n−(n−k) designs with resolution III and derives the upper and lower bounds on the maximum number of clear two-factor interaction components (2fic’s) in 4 ^m 2 ⁿ designs with resolutions III and IV. The lower bounds are achieved by constructing specific designs. Comparisons show that the number of clear 2fic’s in the resulting design attains its maximum number in many cases, which reveals that the construction methods are satisfactory when they are used to construct 4 ^m 2 ⁿ designs under the clear effects criterion. This work was supported by the National Natural Science Foundation of China (Grant Nos. 10571093, 10671099 and 10771123), the Research Foundation for Doctor Programme (Grant No. 20050055038) and the Natural Science Foundation of Shandong Province of China (Grant No. Q2007A05). Zhang’s research was also supported by the Visiting Scholar Program at Chern Institute of Mathematics.     

Proton Orbital [541]1/2 and Backbending in 178W

The microscopic mechanism of nine experimentally observed bands in ^178W is investigated using the particle-number conserving method of the cranked shell model with monopole and quadrupole paring interactions. The experimental results, including the moments of inertia and angular momentum alignments of nine bands in ^178W, are reproduced well by the particle-number conserving calculations, in which no free parameter is involved. Calculations demonstrate that occurrence of sharp backbending comes mainly from the contribution of high-j intruder orbitals vi13/2 or πh11/2 and their interference effect with orbitals near the Fermi surface. Theω variation of the occupation probability of each cranked orbital and the contribution to moment of inertia from each cranked orbital are analyzed.     

Synthesis of novel conjugated polymer based on cyclopenta[def]phenanthrene and vinylene with strong interchain interaction

In this study, a novel conjugated polymer, poly(4,4‐bis(2‐ethylhexyl)‐4H‐cyclopenta[def]phenanthrene‐2,6‐vinylene) (PCPPV) has been synthesized and characterized. For the polymerization, Gilch's reaction was applied for the first time with the cyclopenta[def]phenanthrene system. The absorption and emission spectra of PCPPV are red‐shifted about 40–50 nm due to the vinylene units when compared with those of poly(2,6‐(4,4‐bis(2‐ethylhex‐yl)‐4H‐cyclopenta[def]phenanthrene)) (PCPP). The solid‐state fluorescence is significantly broadened, possibly due to π–π interactions introduced by the phenanthrene and vinylene moieties. In solution, as the concentration of polar solvent increased, the photoluminescence (PL) intensity decreased due to quenching and aggregation by the interchain interactions between the conjugated backbones. After annealing the film at 80 °C, the PL and electroluminescence (EL) emission spectra exhibited also the quenching and aggregation effects indicating the interchain interactions of PCPPV. The large number of aromatic rings in a unit and the increased planarity achieved through introduction of vinylene units are able to give interchain interactions stronger than fluorene or phenylene units. © 2009 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem 47: 5068–5077, 2009