PRINCIPLES FOR STRUCTURE GENERATION OF ORGANIC ISOMERS FROM MOLECULAR FORMULA

An expert system for the elucidation of the structure of organic compounds (ESESOC) has been developed. The heart of the ESESOC is formed by the structure generator as an integral part, which receives the specific type of information (molecular formula, s

一种用于测试编译优化的程序控制结构生成算法

代码优化是编译器的重要阶段,是编译技术的研究重点。优化算法复杂度高,需要有效地测试用例生成方法对其进行充分的测试。提出了一种测试用例自动生成方法,能直观简单地生成具有可优化成分的程序,有针对性地对编译优化进行有效测试。重点介绍了该方法的基础、程序控制结构生成算法,并介绍了基于本方法实现的一个编译器自动测试工具。

Computer perception of topological symmetry by all-paths algorithm

During the development of our ESESOC system (Expert System for the Elucidation of the Structures of Organic Compounds), computer perception of topological symmetry is essential in searching for the canonical description of a molecular structure, removing the irredundant connections in the structure generation process, and specifying the number of peaks in C-13- and H-1-NMR spectra in the structure evaluation process. In the present paper, a new path identifier is introduced and an algorithm for detection of topological symmetry from a connection table is developed by the all-paths method. (C) 1999 Elsevier Science B.V. All rights reserved.

On characterization of organic structures - A highly discriminating molecular topological index

A new molecular topological index, EATI is proposed based on the extended adjacency matrix, It has a hitherto unheard of power of discrimination and can be applied to discriminate various kinds of organic compounds, such as structures containing heteroatoms, etc.. Thus EATI might be possibly used as supplementary reference for CAS Registry Numbers for structure documentation.

EXPERT-SYSTEM FOR ELUCIDATION OF STRUCTURES OF ORGANIC-COMPOUNDS

An expert system for the elucidation of the structures of organic compounds-ESESOC-II has been designed. It is composed of three parts: spectroscopic data analysis, structure generator, and evaluation of the candidate structures. The heart of ESESOC is the structure generator, as an integral part, which accepts the specific types of information, e.g. molecular formulae, substructure constraints, and produces an exhaustive and irredundant list of candidate structures. The scheme for the structural generation is given, in which the depth-first search strategy is used to fill the bonding adjacency matrix (BAM) and a new method is introduced to remove the duplicates.

Double-line-density gratings structure for compression and generation of double femtosecond laser pulses

Grating pairs are widely used for pulse compression and stretching. Normally, the two gratings are identical. We propose a very simple structure with double-line-density reflective gratings for pulse compression and generation of double pulses, which has the advantages of no material dispersion, compact in volume, simple in structure, etc. The use of reflective Dammann gratings fully demonstrated the principle of this structure. The output pulses are well verified by a standard frequency-resolved optical gating apparatus. This structure will be highly interesting in ultrashort pulse compression and other more practical applications of femtosecond laser pulses. (c) 2007 Optical Society of America.

Generation of recombinant monoclonal antibodies to study structure-function of envelope protein VP28 of white spot syndrome virus from shrimp

White spot syndrome virus (WSSV) is a major pathogen in shrimp aquaculture. VP28 is one of the most important envelope proteins of WSSV. In this study, a recombinant antibody library, as single-chain fragment variable (scFv) format, displayed on phage was constructed using mRNA from spleen cells of mice immunized with-full-length VP28 expressed in Escherichia coli. After several rounds of panning, six scFv antibodies specifically binding to the epitopes in the N-terminal, middle, and C-terminal regions of VP28, respectively, were isolated from the library. Using these scFv antibodies as tools, the epitopes in VP28 were located on the envelope of the virion by immuno-electron Microscopy, Neutralization assay with these antibodies in vitro suggested that these epitopes may not be the attachment site of WSSV to host cell receptor. This study provides a new way to investigate the structure and function of the envelope proteins of WSSV. (c) 2008 Published by Elsevier Inc.

Tandem organic light-emitting diodes with an effective charge-generation connection structure

The tandem organic light-emitting diodes (OLEDs) with an effective charge-generation connection structure of Mg-doped tris(8-hydroxyquinoline) aluminum (Alq(3))/Molybdenum oxide (MoO3)-doped 3, 4, 9, 10-perylenetetracarboxylic dianhydride (PTCDA) were presented. At a current density of 50 mA/cm(2), the current efficiency of the tandem OLED with two standard NPB/Alq(3) emitting units is 4.2 cd/A, which is 1.7 times greater than that of the single EL device. The tandem OLED with the similar connection structure of Mg-doped PTCDA/MoO3-doped PTCDA was also fabricated and the influences of the different connection units on the current efficiency of the tandem OLED were discussed as well.

Thrust generation and wake structure of wiggling hydrofoil

Marine animals and micro-machines often use wiggling motion to generate thrust. The wiggling motion can be modeled by a progressive wave where its wavelength describes the flexibility of wiggling animals. In the present study, an immersed boundary method is used to simulate the flows around the wiggling hydrofoil NACA 65-010 at low Reynolds numbers. One can find from the numerical simulations that the thrust generation is largely determined by the wavelength. The thrust coefficients decrease with the increasing wavelength while the propulsive efficiency reaches a maximum at a certain wavelength due to the viscous effects. The thrust generation is associated with two different flow patterns in the wake: the well-known reversed Karman vortex streets and the vortex dipoles. Both are jet-type flows where the thrust coefficients associated with the reversed Karman vortex streets are larger than the ones associated with the vortex diploes.

Generation of long, laminar plasma jets at atmospheric pressure and effects of flow turbulence

Long, laminar plasma jets at atmospheric pressure of pure argon and a mixture of argon and nitrogen with jet length up to 45 fi,Hes its diameter could be generated with a DC are torch by! restricting the movement of arc root in the torch channel. Effects of torch structure, gas feeding, and characteristics of power supply on the length of plasma jets were experimentally examined. Plasma jets of considerable length and excellent stability could be obtained by regulating the generating parameters, including are channel geometry gas flow I ate, and feeding methods, etc. Influence of flow turbulence at the torch,nozzle exit on the temperature distribution of plasma jets was numerically simulated. The analysis indicated that laminar flow plasma with very low initial turbulent kinetic energy will produce a long jet, with low axial temperature gradient. This kind of long laminar plasma jet could greatly improve the controllability for materials processing, compared with a short turbulent are let.

Digitized Processing Track Generation of a Computer Integrated Multi-Functional 5-Axis Laser Processing System

Based on the computer integrated and flexible laser processing system, an intelligent measuring sub-system was developed. A novel model has been built up to compensate the deviations of the main frame-structure, and a new 3-D laser tracker system is applied to adjust the accuracy of the system. To analyze the characteristic of all kind surfaces of automobile outer penal moulds and dies, classification of types of the surface、brim and ridge(or vale) area to be measured and processed has been established, resulting in one of the main processing functions of the laser processing system. According to different type of surfaces, a 2-D adaptive measuring method based on B?zier curve was developed; furthermore a 3-D adaptive measuring method based on Spline curve was also developed. According to the laser materials processing characteristics and data characteristics, necessary methods have been developed to generate processing tracks, they are explained in details. Measuring experiments and laser processing experiments were carried out to testify the above mentioned methods, which have been applied in the computer integrated and flexible laser processing system developed by the Institute of Mechanics, CAS.

Hydroelectric Voltage Generation Based On Water-Filled Single-Walled Carbon Nanotubes

A DFT/MD mutual iterative method was employed to give insights into the mechanism of voltage generation based on water-fitted single-walled carbon nanotubes (SWCNTs). Our calculations showed that a constant voltage difference of several mV would generate between the two ends of a carbon nanotube, due to interactions between the water dipole chains and charge carriers in the tube. Our work validates this structure of a water-fitted SWCNT as a promising candidate for a synthetic nanoscale power cell, as well as a practical nanopower harvesting device at the atomic level.