Structures and stability of Al<Subscript><Emphasis Type="Bold">7</Emphasis></Subscript>C and Al<Subscript><Emphasis Type="Bold">7</Emphasis></Subscript>N clusters

We report results of the atomic and electronic structures of Al₇C cluster using ab initio molecular dynamics with ultrasoft pseudopotentials and generalized gradient approximation. The lowest energy structure is found to be the one in which carbon atom occupies an interstitial position in Al₇ cluster. The electronic structure shows that the recent observation [Chem. Phys. Lett. 316, 31 (2000)] of magic behavior of Al₇C^- cluster is due to a large highest occupied and lowest unoccupied molecular orbital (HOMO-LUMO) gap which makes Al₇C^- chemically inert. These results have further led us to the finding of a new neutral magic cluster Al₇N which has the same number of valence electrons as in Al₇C^- and a large HOMO-LUMO gap of 1.99 eV. Further, calculations have been carried out on (Al₇N)₂ to study interaction between magic clusters. Received 28 July 2001     

Momentum transport and torque scaling in Taylor-Couette flow from an analogy with turbulent convection

We generalize an analogy between rotating and stratified shear flows. This analogy is summarized in Table 1. We use this analogy in the unstable case (centrifugally unstable flow vs. convection) to compute the torque in Taylor-Couette configuration, as a function of the Reynolds number. At low Reynolds numbers, when most of the dissipation comes from the mean flow, we predict that the non-dimensional torque G = T/ν² L, where L is the cylinder length, scales with Reynolds number R and gap width η, G = 1.46η^3/2(1 - η)^-7/4 R ^3/2. At larger Reynolds number, velocity fluctuations become non-negligible in the dissipation. In these regimes, there is no exact power law dependence the torque versus Reynolds. Instead, we obtain logarithmic corrections to the classical ultra-hard (exponent 2) regimes: G = 0.50 . These predictions are found to be in excellent agreement with avail-able experimental data. Predictions for scaling of velocity fluctuations are also provided. Received 7 June 2001 and Received in final form 7 December 2001     

Charge transport in a polypeptide chain

Charge transport is one important example of signal transduction in a protein which is responsible for action at a distance, and is a fundamental process in biochemical action. A model is presented in which electronic effects interact with motional processes to combine into a bifunctional model. This model is investigated with new detailed molecular dynamics calculations and successfully explains such action at a distance. Received 1st February 2002 / Received in final form 26 May 2002 Published online 13 September 2002     

2,7-二氯荧光素与蛋白质相互作用的分光光度法研究

首次采用分光光度法研究了模拟生理条件(pH 7.4 Tris-HCl缓冲溶液,离子强度I=0.1)下2,7-二氯荧光素与牛血清白蛋白(BSA)相互作用的情况.研究结果表明:两者相互作用形成稳定的复合物,最大吸收波长为509nm,与2,7-二氯荧光素的最大吸收波长502nm比较,红移了7nm;两者之间主要通过静电引力结合,但并不排除疏水作用力和氢键;两者之间的结合数为32.     

(Ni0.8Zn0.2Fe2O4)epoxy-PZT双层膜中的磁电效应

讨论了Ni_0.8Zn_0.2Fe₂O₄ (NZFO)与锆钛酸铅(PZT)的双层膜结构样品的磁电(ME)效应.NZFO粉料由溶胶-凝胶法制成，再经900℃热压，并高温烧结.在该双层膜中测量到了很强的磁电相互作用.发现横向的磁电效应比纵向效应大一个数量级，并且随NZFO烧结温度的提高而增加.当烧结温度从950℃上升到1380℃时，横向ME电压系数(α_E)的最大值变化范围为25.6 mV Am^-2≤α_E≤199.6 mV Am^-2.理论分析显示NZFO-PZT双层膜样品中ME效应源于NZFO与PZT之间相对良好的磁电耦合. 关键词： 镍铁氧体 PZT 热压法 ME效应     

Enantiodiscrimination of racemic electrophiles by diketopiperazine enolates: asymmetric synthesis of methyl 2-amino-3-aryl-butanoates and 3-methyl-aspartates

Enolates of (S)-N,N′-bis-(p-methoxybenzyl)-3-iso-propylpiperazine-2,5-dione exhibit high levels of enantiodiscrimination in alkylations with (RS)-1-aryl-1-bromoethanes and (RS)-2-bromoesters, affording substituted diketopiperazines containing two new stereogenic centres in high de. Deprotection and hydrolysis of the resultant substituted diketopiperazines provides a route to the asymmetric synthesis of homochiral methyl 2-amino-3-aryl-butanoates and 3-methyl-aspartates in high de and ee.     

A Novel Biomass Supported Na2CO3 System for Flue Gas Desulfurization

The breakthrough and stoichiometric SO2 adsorption efficiencies of a biomass supported Na2CO3 system (80 wt %Na2CO3/straw) have reached 48.9% and 80.6% respectively at a desulfurization temperature of 80℃.     

Nielsen realization for 3-manifolds containing two-sided projective planes

For compact irreducible sufficiently large 3-manifolds containing 2-sided projective planes, we consider the following Realization Problem: Given a finite subgroup of the outer automorphism group of the fundamental group, is there a finite group of homeomorphisms, which induces this subgroup? Received: 16 November 1999; in final form: 18 January 2001 / Published online: 8 November 2002     

Large set of P3‐decompositions

Let G=(V(G),E(G)) be a graph. A (n,G, λ)‐GD is a partition of the edges of λK_n into subgraphs (G‐blocks), each of which is isomorphic to G. The (n,G,λ)‐GD is named as graph design for G or G‐decomposition. The large set of (n,G,λ)‐GD is denoted by (n,G,λ)‐LGD. In this work, we obtain the existence spectrum of (n,P₃,λ)‐LGD. © 2002 Wiley Periodicals, Inc. J Combin Designs 10: 151–159, 2002; Published online in Wiley InterScience ( www.interscience.wiley.com ). DOI 10.1002/jcd.10008