ZnSe及ZnSe/GaAs异质结构中压力导致的直接禁带向间接禁带的转变

用经验赝势方法计算了体ZnSe以及ZnSe/GaAs单异质结系统中ZnSe外延层г、X、L等特殊对称点导带底能量随压力的变化。结果表明，同Si、Ge、GaAs等半导体材料不同，ZnSe的X点导带底具有正的压力系数，但比г点的压力系数小，这是ZnSe材料以及ZnSe基异质结构材料发生直接禁带向间接禁带的转变时所需转变压力较大的根本原因。研究了ZnSe/GaAs异质结构中晶格失配造成的应变对外延层г、X、L对称点压力系数的影响，表明这种晶格失配造成的应变可以极大地减小ZnSe外延层材料由直接禁带向间接禁带的转变压力。     

Biodegradable/biocompatible ABC triblock copolymer bearing hydroxyl groups in the middle block

New biodegradable/biocompatible ABC block copolymers, poly(ethylene oxide)‐b‐poly(glycidol)‐b‐poly(L ,L ‐lactide) (PEO‐PGly‐PLLA), were synthesized. First, PEO‐b‐poly(1‐ethoxyethylglycidol)‐b‐PLLA was synthesized by a successive anionic ring‐opening copolymerization of ethylene oxide, 1‐ethoxyethylglycidyl ether, and L ,L ‐lactide initiated with potassium 2‐methoxyethanolate. In the second step, the 1‐ethoxyethyl blocking groups of 1‐ethoxyethylglycidyl ether were removed at weakly acidic conditions leaving other blocks intact. The resulting copolymers were composed of hydrophilic and hydrophobic segments joined by short polyglycidol blocks with one hydroxyl group in each monomeric unit. These hydroxyl groups may be used for further copolymer transformations. The PEO‐PGly‐PLLA copolymers with a molecular weight of PLLA blocks below 5000 were water‐soluble. Above the critical micellar concentration (ranging from 0.05 to1.0 g/L, depending on the composition of copolymer), copolymers formed macromolecular micelles with a hydrophobic PLLA core and hydrophilic PEO shell. The diameters of the micelles were about 25 nm. © 2003 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem 41: 3750–3760, 2003     

Synthesis and properties of the nanocomposite of zink oxide and poly(amic acid)

The composite comprised of zinc oxide quantum dots and poly(amic acid) (PAAc) was prepared and studied by X-rays diffraction, X-ray photoelectron spectroscopy, light scattering, UV absorbance and UV fluorescence. The UV absorbance of the ZnO/PAAc composite was found to be much larger than that of its components taken separately. The fluorescence of the ZnO/PAAc composite was found to be shifted to longer wavelengthes in comparison with pure ZnO. The presence of the dopant dodecylbenzenesulfonic acid was found to affect the observed fluorescence.     

Synthesis of 2-pyrone-4-carboxaldehydes from acetylene dicarboxaldehyde monoacetal

Reaction of acetylene dicarboxaldehyde monoacetal with substituted Meldrum’s acid leads good yields in 2-pyranones-4-carboxaldehydes substituted in position 3.     

A simplified green chemistry approach to the Biginelli reaction using ‘Grindstone Chemistry’

Grindstone Chemistry--a greatly evolved version of Toda’s method of grinding solids together for solvent-free chemical reactions--has been described and its usefulness illustrated by the successful application of this technique to a simplified process for conducting the multi-component Biginelli reaction for the synthesis of physiologically active tetrahydropyrimidinones.     

Estimation of growth rate in unidirectionally solidified multicrystalline silicon by the growth-induced striation method

Multicrystalline silicon was grown by unidirectional solidification method using the accelerated crucible rotation technique. The application of the accelerated crucible rotation technique in unidirectional solidification method induced growth striations across the axial direction of the grown crystal. This striation pattern was observed from carbon concentration distribution, obtained by using Fourier transform infrared spectroscopy. The generated striation pattern was found to be weak and discontinuous. Some striations were absent, probably due to back melting, caused during each crucible rotation. From the growth striations and applied time period in crucible rotation, the growth rate was estimated by using Fourier transformation analysis.     

Methods for implementing the stream boundary condition in DSMC computations

In the direct simulation Monte‐Carlo (DSMC) method for simulating rarefied gas flows, the velocities of simulator particles that cross a simulation boundary and enter the simulation space are typically generated using the acceptance–rejection procedure that samples the velocities from a truncated theoretical velocity distribution that excludes low and high velocities. This paper analyses an alternative technique, where the velocities of entering particles are obtained by extending the simulation procedures to a region adjacent to the simulation space, and considering the movement of particles generated within that region during the simulation time step. The alternative method may be considered as a form of acceptance–rejection procedure, and permits the generation of all possible velocities, although the population of high velocities is depleted with respect to the theoretical distribution. Nevertheless, this is an improvement over the standard acceptance–rejection method. Previous implementations of the alternative method gave a number flux lower than the theoretical number required. Two methods for obtaining the correct number flux are presented. For upstream boundaries in high‐speed flows, the alternative method is more computationally efficient than the acceptance–rejection method. However, for downstream boundaries, the alternative method is extremely inefficient. The alternative method, with the correct theoretical number flux, should therefore be used in DSMC computations in favour of the acceptance–rejection method for upstream boundaries in high‐speed flows. Copyright © 2003 John Wiley & Sons, Ltd.     

Stereological simulations of asymmetric polymerization in channels of bile acid inclusion compounds: A detailed analysis of the monomer arrangements in the channels

We studied simulations by computer graphics to estimate the steric mechanism of the asymmetric polymerization of prochiral diene monomers in channels of inclusion compounds of steroidal bile acids, such as deoxycholic acid (DCA) and cholic acid. We applied a hierarchization method to interpret the crystal structures of bile acids, clarifying that the chiral host molecules associated to form characteristic 2₁-helical assemblies with uneven surfaces. A detailed analysis of the uneven channels in a close-packing state indicated that there were many possible arrangements of the monomers in the channels. The plausible arrangements in the channel could explain a previous study, which showed that the polymerization in the DCA channel yielded chiral polymers with a predominant configuration from prochiral diene monomers, such as 2-methyl-trans-1,3-pentadiene. On the basis of such simulation studies of the arrangements of guest monomers in the channel, we examined a plausible steric mechanism for asymmetric inclusion polymerization. © 2004 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem 42: 4648–4655, 2004     

PURIFICATION OF L-METHIONINE AND N-ACETYL-D-METHIONINE FROM THE MIXTURE OF ENZYMATICALLY DEACYLATED N-ACETYL-DL-METHIONINE

1. INTRODUCTION Methionine, namely 2-amido-4-thiomethyl butyric acid with a structure of CH3SCH2CH2CHCOOH, is one of the essential amino acids and has two natural enantionmers, D and L-methionine. The mixture of L- and D-isomers can be used as analeptics or nutritive additives to maintain the equilibrium of amino acids of feed [1,2]. L-methionine can release active methyl and accelerate the synthesis of choline, which further speeds up the conversion of the lipid accumulated in liv…     

Optimization of Mass Transfer Processes in the Zone of the Air Electrode of a Fuel Cell with a Solid Polymer Electrolyte

A two-dimensional mathematical model for the transport of reactants in a fuel cell with a solid polymer electrolyte is developed. The model is used for analyzing spatial distributions of the concentration of reactants and current density over the cell. The effect of the catalytic-layer activity, reactant speed, bipolar-plate geometry, thickness and porosity of current collector and/or gas-diffusion sublayer, and the reaction mixture composition on the fuel cell efficiency is estimated theoretically and experimentally.