“最小键级原理”的从头算证实———苯和苯胺类硝基衍生物

感度是爆炸物对外界刺激的敏感程度 ,是火药、炸药和起爆药的基本属性 .在外界撞击作用下炸药发生爆炸的难易程度即该炸药的撞击感度 .感度通常依靠实测 ,从理论上加以判别是人们追求的目标 ,故研究炸药感度与结构的关系一直是该领域的热点 .根据撞击引起热解、热解引起爆炸、撞击感度主要与热解引发步骤相关联等思想 ,我们建议了“最小键级原理 (PSBO)”[1- 4] :对系列结构相似爆炸物 ,其热解引发键键级 (或重叠布居 )越小 ,则撞击感度越大 ;热解引发键键级越大 ,则撞击感度越小 .该判据已在多系列炸药中获得证实和应用[1- 4] .“热解引…     

Relativistic effects in gas-phase ion chemistry: an experimentalist's view

Gas-phase experiments provide information which, in conjunction with results from electronic structure calculations, help to unravel the critical role relativistic effects play in many areas of transition-metal chemistry. Examples include the thermochemical data of gold halides in different oxidation states, the fascinating structural properties of gold(I) complexes, the dramatic effects of ligands on the ionization energy of gold, or the binding in cationic metal-carbene complexes. Furthermore, in the context of methane functionalization, special emphasis is paid to the chemistry of cationic metal-carbene complexes, and at uncovering the mechanistic details of important carbon-heteroatom coupling reactions. It is the interplay of conducting experiments of "isolated" molecules under well-defined conditions with reliable electronic structure calculations that has considerably improved our understanding of the role relativistic effects play in the context of transition-metal chemistry, catalysis, and beyond.     

Polyacid gels under a uniaxial load

Swelling and shrinking of polyacid gels is accompanied by forming and breaking of hydrogen bonds yielding additional crosslinks of the polymer network. Continuous forming and breaking of hydrogen bonds even in equilibrium gives rise to viscoelastic behaviour. Based on molecular considerations a two-network model has been developed to describe microstructural changes under a uniaxial load. A phenomenological theory is presented which describes the temporal evolution of viscoelastic processes. By this approach the number of adjustable parameters can be reduced considerably compared to the Kelvin or Maxwell model.Received: 11 November 2002, Accepted: 10 February 2003, Published online: 27 June 2003     

Nonproteolytic cleavage of aspartyl proline bonds in the cellulosomal scaffoldin subunit from Clostridium thermocellum

Previous work from our group [Morag (Morgenstern), E., Bayer, E. A., and Lamed, R. (1991), Appl. Biochem. Biotechnol. 30, 129–136] has demonstrated an anomalous electrophoretic mobility pattern for scaffoldin, the 210-kDa cellulosome-integrating subunit of Clostridium thermocellum. Subsequent evidence [Morag, E., Bayer, E. A., and Lamed, R. (1992), Appl. Biochem. Biotechnol. 33, 205–217] indicated that the effect could be attributed to a nonproteolytic fragmentation of the subunit into a defined series of lowermolecular-weight bands. In the present work, a recombinant segment of the scaffoldin subunit was employed to determine the site(s) of bond breakage. An Asp-Pro sequence within the cohesin domain was identified to be the sensitive peptide bond. This sequence appears quite frequently in the large cellulosomal proteins, and the labile bond may be related to an as yet undescribed physiological role in the hydrolysis of cellulose by cellulosomes.     

Capillary zone electrophoresis of orotic acid in urine with on-line isotachophoresis sample pretreatment and diode array detection

Two hydroxide-selective microbore analytical columns (the Dionex AS11 and AS15) were tested and compared for the quantitation of anionic species in 30% hydrogen peroxide. The ions of interest were fluoride, acetate, formate, chloride, bromide, nitrate, sulfate, and phosphate. Statistically sound calibration and spiking studies were carried out, investigating the range of a blank to 60 ppb. Prior to injection onto the separators, peroxides were loaded without pretreatment onto a concentrator column, which was then washed with deionized water to remove the matrix. Although retention times gradually decreased during the spiking studies, reliable quantitation was still achievable on both columns at the target concentration of 30 ppb. However, various resolution problems meant that the AS11 should not be recommended for this application.     

Bistable behaviour in squeezed vacua: II. Stability analysis and chaos

Linear stability analysis and (numerical) investigation of the periodic and chaotic self-pulsing behaviour are presented for the Maxwell-Bloch equations of a bistable model in contact with a squeezed vacuum field. Effect of the squeeze phase parameter on the period doubling bifurcation that preceeds chaos is examined for the adiabatic and non-adiabatic regimes.     

基于Si掺杂Sb2Te3薄膜的相变存储器研究

采用磁控三靶(Si，Sb及Te)共溅射法制备了Si掺杂Sb₂Te₃薄膜，作为对比，制备了Ge₂Sb₂Te₅和Sb₂Te₃薄膜，并且采用微加工工艺制备了单元尺寸为10μm×10μm的存储器件原型来研究器件性能.研究表明，Si掺杂提高了Sb₂Te₃薄膜的晶化温度以及薄膜的晶态和非晶态电阻率，使得其非晶态与晶态电阻率之比达到10⁶，提高了器件的电阻开/关比；同Ge₂Sb₂Te₅薄膜相比，16at% Si掺杂Sb₂Te₃薄膜具有较低的熔点和更高的晶态电阻率，这有利于降低器件的RESET电流.研究还表明，采用16at% Si掺杂Sb₂Te₃薄膜作为存储介质的存储器器件原型具有记忆开关特性，可以在脉高3V、脉宽500ns的电脉冲下实现SET操作，在脉高4V、脉宽20ns的电脉冲下实现RESET操作，并能实现反复写/擦，而采用Ge₂Sb₂Te₅薄膜的相同结构的器件不能实现RESET操作. 关键词： 相变存储器 硫系化合物 2Te₃薄膜')" href="#">Si掺杂Sb₂Te₃薄膜 SET/RESET转变     

含氮氟化类金刚石(FN-DLC)薄膜的研究：(Ⅳ)氮掺杂对薄膜结构的影响

不同条件下，在单晶硅基片上沉积了含氮氟化类金刚石(FN-DLC)薄膜.原子力显微(AFM)形貌显示，掺N后，薄膜变得致密均匀.傅里叶变换吸收红外光谱(FTIR)表明，随着r(r=N₂/［N₂+CF₄+CH₄］)的增大薄膜中C—H键的逐渐减少，C〖FY=,1〗N和C≡N键含量逐渐增加.X射线光电子能谱(XPS)的C1s和N1s峰拟合结果发现，N掺入导致在薄膜中出现β-C₃N₄和a-CN_x(x=1,2,3)成分.Roman散射谱的G峰向高频方向位移和峰值展宽等证明：随着r的增大，薄膜内sp²键态含量增加. 关键词： 氟化类金刚石膜 键结构 氮掺杂     

Single-photon all-optical switching using coupled microring resonators

We study the nonlinear phase response of a microring resonator coupled to a bus waveguide and the use of this nonlinear phase shift to store information in the microring resonator and enhance the switching characteristics of a Mach-Zehnder interferometer (MZI). By introducing coupling between adjacent microring resonators, the switching characteristics of the MZI can be exponentially enhanced as a function of the number of microring resonators, when compared to the linear enhancement for uncoupled resonators. With only a few moderate-finesse microring resonators, the switching power can be reduced to attowatt level, allowing for photonic switching devices that operate at single-photon level in ordinary optical waveguides.      

Low-energy effects in brane worlds: Liennard–Wiechert potentials and Hydrogen Lamb shift

Testing extra dimensions at low-energies may lead to interesting effects. In this work a test point charge is taken to move uniformly in the 3D subspace of a (3 + n)-brane embedded in a (3 + n + 1)-space with n compact and one warped infinite spatial extra dimensions. We found that the electromagnetic potentials of the point charge match standard Liennard–Wiechert’s at large distances but differ from them close to it. These are finite at the position of the charge and produce finite self-energies. We also studied a localized Hydrogen atom and take the deviation from the standard Coulomb potential as a perturbation. This produces a Lamb shift that is compared with known experimental data to set bounds for the parameter of the model. This work provides details and extends results reported in a previous Letter. We are pleased to dedicate this work to Professor Octavio Obregón on occasion of his 60th birthday. H. A. Morales-Técotl is an associate member of the Abdus Salam ICTP, Trieste Italy.