The implementation of ab initio quantum chemistry calculations on transputers

Summary The RHF and geometry optimization sections of the ab initio quantum chemistry code, GAMESS, have been optimized for a network of parallel microprocessors, Inmos T800-20 transputers, using both indirect and direct SCF techniques. The results indicate great scope for implementation of such codes on small parallel computer systems, very high efficiencies having been achieved, particularly in the cases of direct SCF and geometry optimization with large basis sets.The work, although performed upon one particular parallel system, the Meiko Computing Surface, is applicable to a wide range of parallel systems with both shared and distributed memory.     

STUDY ON THE CONFORMATIONAL PROPERTIES OF RIGID POLYELECTROLYTE SPU IN SOLUTION

The conformation and dimension of SPU polyanion have been studied by viscosity and quasi-elastic light scattering methods. The rigidity of SPU is somewhat similar to CMC and its hydrodynamic radius decreases only slowly with increasing concentration of NaCl.     

Optimized analysis of the critical behavior in polymer mixtures from Monte Carlo simulations

A complete outline is given for how to determine the critical properties of polymer mixtures with extrapolation methods similar to the Ferrenberg-Swendsen techniques recently devised for spin systems. By measuring not only averages but the whole distribution of the quantities of interest, it is possible to extrapolate the data obtained in only a few simulations nearT _c over the entire critical region, thereby saving at least 90% of the computer time normally needed to locate susceptibility peaks or cumulant intersections and still getting more precise results. A complete picture of the critical properties of polymer mixtures in the thermodynamic limit is then obtained with finite-size scaling functions. Since the amount of information extracted from a simulation in this way is drastically increased as compared to conventional methods, the investigation of mixtures with long chains or built-in asymmetries is now possible. As an example, the critical points, exponents, and amplitudes of dense, symmetric polymer mixtures with chain lengths ranging fromN=16 up toN=256 are determined within the framework of the 3D bond fluctuation model using grand canonical simulation techniques. As an example for an asymmetry, the generalization of the method to asymmetric monomer potentials is briefly discussed.     

高俘获效率电子辐照加速器的设计研究

加速管是一台加速器的核心部分. 一般电子辐照加速器的俘获效率在50%左右, 一半的电子都损失在加速管内. 丢失的电子打在加速管内壁, 产生轫致辐射、腔体发热量增加、真空变坏等许多负面影响. 采用一段等梯度加速结构, 相速沿加速管呈线形增加,调整相速变化规律及加速管腔体的尺寸参数, 设计出的加速管最终的俘获效率提高到90%以上, 同时平均加速梯度没有因此降低, 加速管总长度没有增加.     

含氰基的酚醛树脂及其碳纤维复合材料

含氰基的酚醛树脂，具有优异的耐高温性能和高温下的机械强度，在３１５℃下性能变化甚小；不着火，发烟量低，有良好的加工成型性能。热固化过程中氰基成三嗪环而交联，没有小分子脱出，是一类具有广泛发展前景的新型热固性树脂。     

Recent developments in polymeric charge transfer complexes

The recent literature on polymeric charge transfer complexes is reviewed with emphasis on the author's own work. After a definition of the area and a survey of investigations on the spatial arrangement of donor and acceptor sites in the solid state, a variety of applications of these complexes is presented. Electrically conductive polymers are excluded. These applications are: compatibilization of polymer blends, liquid crystalline supramolecular organization, new developments in photo-conductivity, electroluminescence, nonlinear optical properties, photorefractivity and reversible optical storage.     

Thermoanalytical procedures to identify the morphology of polycrystalline materials

Polypropylenes of differing morphologies were examined by differential thermal analysis. The problems of reordering during the programmed heating are discussed. Four potential procedures by which the reordering could be inhibited are considered, and three of these are experimentally assessed. Their advantages and deficiencies are identified. Two pretreatments, an etching and a crosslinking, are recognised as able to qualitatively characterise the initial morphology, with a preference for the former. A test to identify the occurrence of reordering is identified. In celebration of the 60^th birthday of Dr. Andrew K. Galwey     

An efficient lasing action from pyrromethene 556 dye-doped organically modified silicates

Organically modified solid-state silicates (ORMOSILS) doped with a new laser dye 1,3,5,7,8-pentamethylpyrromethene-2,6-disulfonate-BF₂ complex (pyrromethene 556) have been synthesized by a sol-gel method and the compositional effects on pore characteristics, fluorescence and lasing properties have been investigated. It is found that the use of dimethylsulfoxide and γ-glycidoxypropyltrimethoxysilane could greatly change the structure properties of sol-gel derived ORMOSILS cage, and thus the fluorescence and lasing properties of the materials could improve significantly. A successful laser oscillation from this dye-doped ORMOSILS sample has been achieved upon pumping with a Q-switched frequency-doubled Nd:YAG laser at 532 nm. A slope efficiency of 54% with a useful lifetime greater than 10,000 shots has been demonstrated at a pump repetition rate of 1 Hz and a pump intensity of 1 J/cm² by using the new ORMOSILS cage on our newly designed laser system. Our results have shown that it is possible to obtain a high-efficiency with a long-lifetime for a compact new laser device by low cost dye-doped solid-state ORMOSILS.     

Influence of charge distribution on the conformation of neutral polyampholytes

Summary Two polyampholyte copolymers based on sodium-2-acrylamido-2-methylsulfonate (NaAMPS) and methacryloyloxyethyltrimethylammonium chloride (MADQUAT) have been prepared either in homogeneous solution or by an inverse microemulsion polymerization technique. The copolymer microstructure was shown to depend on the method of preparation. The microemulsion polymerization yields copolymers with a monomer sequence distribution not far from random while those obtained by polymerization in solution have a strong tendency to alternation. The aqueous-solution properties of the two samples have been investigated by viscometry. The results show that the charge distribution along the copolymer chain affects considerably its conformation, in good agreement with recent theoretical studies. Paper presented at the I International Conference on Scaling Concepts and Complex Fluids, Copanello, Italy, July 4–8, 1994     

High-T c superconducting magnetic bearings for rotation-based devices

Summary A Modified-Melt-Powder-Melt-Growth (MMPMG) technique has been developed for the preparation of melt-textured Y-Ba−Cu−O pellets. To test their performances, the samples were characterized with respect to their microstructure, pinning strength and interaction force with permanent magnets. A superconducting magnetic bearing was built and integrated in a levitating flywheel system for energy storage. Paper presented at the “VII Congresso SATT?, Torino, 4–7 October 1994. Under a Fondazione Confalonieri grant.