The first total synthesis and structural determination of antibiotics K1115 B1s (alnumycins)

K1115 B₁, isolated from the broth of Streptomyces species, was found to be a mixture of stereoisomers. Authors synthesized all stereoisomers of K1115 B₁ by convergent synthesis coupling a rhamnose derivative, an isobenzofuranone, and a chiral tetraol. Comparison of ¹H NMR spectra and optical rotations made it clear that the absolute structures of K1115 B_1α (the major isomer) and K1115 B_1β (the minor isomer) were (1R, 17S)- and (1R, 17R)-configurations, respectively. The optical rotations of the stereoisomers revealed that alnumycin, reported as the identical structure with K1115 B₁, might be another mixture of stereoisomers.     

耐热聚乙烯管专用料的结构特点和研究进展

介绍了耐热聚乙烯管的应用和耐热聚乙烯管专用料的结构特点和基本参数,同时综述了国内外在耐热聚乙烯管和耐热聚乙烯管专用料的研究状况,并对市场上PE-RT专用料的性能进行了总结。     

Molecular dynamics comparative study of methane–nitrogen and methane–nitrogen–ethane systems

This work concerns the site–site interaction study of 256 particles using the Buckingham potential model. We have calculated the new parameters of the Buckingham potential using an iterative algorithm with a mean square method. This adapted model allows determining the characteristics for each state point. We have applied this model to study the liquefied natural gas LNG properties for methane-nitrogen and methane–nitrogen–ethane mixtures by molecular dynamics. We have calculated the thermodynamic, dynamic and structural properties for both the microcanonical NVT and the isothermal-isobaric NPT ensembles of binary and ternary systems from the SP₁ to SP₉ points. Then, we have compared the results between binary and ternary systems. We have obtained a good prediction on transport properties. From the calculated values of self-diffusion coefficient and viscosity, we have confirmed the liquid state of the liquefied natural gas LNG system.     

A constitutive model for orthotropic elasto-plasticity at large strains

Summary The paper presents a thermodynamically consistent constitutive model for elasto-plastic analysis of orthotropic materials at large strain. The elastic and plastic anisotropies are assumed to be persistent in the material but the anisotropy axes can undergo a rigid rotation due to large plastic deformations. The orthotropic yield function is formulated in terms of the generally nonsymmetric Mandel stress tensor such that its skew-symmetric part is additionally taken into account. Special attention is focused on the convexity of the yield surface resulting in the nine-dimensional stress space. Of particular interest are new convexity conditions which do not appear in the classical theory of anisotropic plasticity. They impose additional constraints on the material constants governing the plastic spin. The role of the plastic spin is further studied in simple shear accompanied by large elastic and large plastic deformations. If the plastic spin is neglected, the shear stress response is characterized by oscillations with an amplitude strictly dependent on the degree of the plastic anisotropy.accepted for publication 2 March 2004     

相变及空位缺陷对高压下GeO_2光学性质的影响

本文采用第一性原理方法,在100 GPa的压力范围内,计算了GeO_2理想晶体和含锗、氧空位点缺陷晶体的光学性质.吸收谱数据表明,压力诱导的三个结构相变对GeO_2晶体的吸收谱均有影响:第一个相变将导致其吸收边蓝移,而第二和第三相变将使得其吸收边红移.锗和氧空位点缺陷的存在将导致GeO_2的吸收边红移,但氧空位点缺陷引起的红移更明显.尽管如此,分析发现,在100 GPa的压力范围内,压力、相变以及空位点缺陷等因素都不会导致GeO_2晶体在可见光区出现光吸收现象(是透明的).波长在532 nm处的折射率数据显示,在GeO_2的四个相区,其折射率均随压力增加而降低;而且,GeO_2的三个结构相变以及锗、氧空位点缺陷都会导致其折射率有所增大.本文预测,GeO_2有成为冲击光学窗口材料的可能.     

钙钛矿型氧化物负载纳米金属催化剂结构的动态调变及其催化氧化CO反应性能

研究了钛酸钡和钛酸钙担载的Ag和Pt纳米催化剂的表面结构随氧化-还原处理过程的动态变化及其对CO完全氧化反应性能的影响.发现氧化物担载的Ag催化剂在氧化处理后其催化活性较还原处理的高; X射线衍射(XRD)和X射线光电子能谱(XPS)表征结果表明,氧化处理能够提高载体表面Ag颗粒的分散度,而还原处理导致Ag颗粒的聚集,从而降低了催化氧化CO反应的活性.氧化-还原处理改变了担载Ag纳米粒子的尺寸并影响其CO氧化反应活性.与此相反,氧化物担载的Pt催化剂在还原处理后所表现出的CO氧化反应活性较氧化处理的高; 对比研究发现,氧化和还原处理后Pt纳米粒子的尺寸基本相同,但是氧化处理的样品中Pt表面物种以氧化态为主,而还原处理后Pt表面物种主要为金属态.Pt纳米粒子表面化学状态随氧化-还原处理的调变是导致表面催化活性差异的主要原因.     

Evaluation of SARs for the prediction of skin irritation/corrosion potential–structural inclusion rules in the BfR decision support system†

The German Federal Institute for Risk Assessment (BfR) has developed a Decision Support System (DSS) to assess certain hazardous properties of pure chemicals, including skin and eye irritation/corrosion. The BfR–DSS is a rule-based system that could be used for the regulatory classification of chemicals in the European Union. The system is based on the combined use of two predictive approaches: exclusion rules based on physicochemical cut-off values to identify chemicals that do not exhibit a certain hazard (e.g., skin irritation/corrosion), and inclusion rules based on structural alerts to identify chemicals that do show a particular toxic potential. The aim of the present study was to evaluate the structural inclusion rules implemented in the BfR–DSS for the prediction of skin irritation and corrosion. The following assessments were performed: (a) a confirmation of the structural rules by rederiving them from the original training set (1358 substances), and (b) an external validation by using a test set of 200 chemicals not used in the derivation of the rules. It was found as a result that the test data set did not match the training set relative to the inclusion of structural alerts associated with skin irritation/corrosion, albeit some skin irritants were in the test set.     

Stereoselective synthesis of the C14-C24 degraded fragment of symbiodinolide

Symbiodinolide is a polyol macrolide isolated from the marine dinoflagellate Symbiodinium sp. in 2007. The C14-C24 fragment of symbiodinolide possessing the 17R/18R/21R absolute configuration, which was obtained as one of the degraded products of symbiodinolide, was synthesized stereoselectively from cis-2-butene-1,4-diol. The detailed comparison of the synthetic product with the degraded product in the spectroscopic data confirmed that the stereostructure of the C14-C24 fragment was 17R, 18R, and 21R.     

Theoretical studies of structural and magnetic properties of cubic perovskites PrCoO3 and NdCoO3

The structural and magnetic properties of cubic perovskites, PrCoO₃ and NdCoO₃, are studied using the full potential linearized augmented plane wave (FP-LAPW) method within the frame work of density functional theory (DFT). The structural parameters are also investigated by analytical techniques. The calculated structural parameters are consistent with the experimental results. The strong hybridization of the O-2p, Co-3d and Pr/Nd-4 f states around the Fermi level reveals that these compounds are metallic. It is also found that the origin of ferromagnetism in these compounds is double-exchange interaction between Co-3d states via O-2p states (Co-O-Co).     

A numerical investigation of energy dissipation with a shallow depth sloshing absorber

A liquid sloshing absorber consists of a container, partially filled with liquid. The absorber is attached to the structure to be controlled, and relies on the structure’s motion to excite the liquid. Consequently, a sloshing wave is produced at the liquid free surface within the absorber, possessing energy dissipative qualities. The behaviour of liquid sloshing absorbers has been well documented, although their use in structural control applications has attracted considerably less attention.