Study of <Emphasis Type="Italic">cis</Emphasis>–<Emphasis Type="Italic">trans</Emphasis> isomerization mechanism of 3,3′-azobenzene disulphonate in the lowest singlet and triplet electronic states by density functional theory

Abstract  

The cis–trans isomerization pathways of 3,3′-azobenzene disulphonate in the S₀ and T₁ states are studied by DFT method at the B3LYP/6-31G(d,p) level. In the S₀ state, the cis–trans isomerization concerns the complex pathway that is characterized by the inversion of one NNC angle combined with rotation around the NC bond, and the three sequential transition states are also found on the potential energy profile. Therefore, the cis–trans isomerization of 3,3′-azobenzene disulphonate can be understood in terms of a pathway involving successive rotation, inversion, and rotation processes. The energy barrier of the S₀ state is 22.79 kcal mol⁻¹. In the T₁ state, the isomerization mainly concerns the rotational pathway around the NN double bond, and the two isomers are connected through only one transition state. The isomerization of the T₁ state is related to a lower energy barrier, 5.02 kcal mol⁻¹, but requires a change in spin-multiplicity.     

A comparison of positive and negative ion collision‐induced dissociation for model heptapeptides with one basic residue

The effects of the identity and position of basic residues on peptide dissociation were explored in the positive and negative modes. Low‐energy collision‐induced dissociation (CID) was performed on singly protonated and deprotonated heptapeptides of the type: XAAAAAA, AAAXAAA, AAAAAXA and AAAAAAX, where X is arginine (R), lysine (K) or histidine (H) residues and A is alanine. For [M + H]⁺, the CID spectra are dominated by cleavages adjacent to the basic residues and the majority of the product ions contain the basic residues. The order of a basic residue's influence on fragmentation of [M + H]⁺ is arginine > histidine ≈ lysine, which is also the order of decreasing gas‐phase basicity for these amino acids. These results are consistent with the side chains of basic residues being positive ion charge sites and with the more basic arginine residues having a higher retention (i.e. sequestering) of the positive charge. In contrast, for [M ? H]^? the identity and position of basic residues has almost no effect on backbone fragmentation. This is consistent with basic residues not being negative mode charge sites. For these peptides, more complete series of backbone fragments, which are important in the sequencing of unknowns, can be found in the negative mode. Spectra at both polarities contain C‐terminal y‐ions, but y_n″⁺ has two more hydrogens than the corresponding y_n^?. Another major difference is the production of the N‐terminal backbone series b_n⁺ in the positive mode and c_n^? in the negative mode. Thus, comparison of positive and negative ion spectra with an emphasis on searching for pairs of ions that differ by 2 Da (y_n″⁺ vs y_n^?) and by 15 Da (b_n⁺ vs c_n^?) may be a useful method for determining whether a product ion is generated from the C‐terminal or the N‐terminal end of a peptide. In addition, a characteristic elimination of NH?C?NH from arginine residues is observed for deprotonated peptides. Copyright © 2010 John Wiley & Sons, Ltd.     

Regional cooperation in proficiency testing: strategy planning and practical experiences in Western Balkan countries

The article describes the project of regional cooperation in proficiency testing within CARDS 2006 (assistance programme to the Western Balkans), which was coordinated by European Committee for Standardization, European Commission and European Free Trade Association and conducted by the University of Ljubljana, Faculty of Electrical Engineering, Laboratory of Metrology and Quality. The later is the holder of the national standard for thermodynamic temperature as well as an accredited proficiency testing provider and also accredited as a calibration, testing and inspection laboratory. It is also responsible for graduate study programme Quality Engineering. Proficiency testing was considered as a core activity of the entire project, but additionally as a very appropriate platform for knowledge transfer of EU technical legislation in selected sectors, metrology, testing and quality assurance in general. The project had a high added value for participating laboratories in countries of Western Balkans, because it required an active role of all participating laboratories, assured participation of staff from national metrology institutions, all national accreditation bodies, and was supported by national quality infrastructures, such as standardization, governmental institutions etc. in the entire Western Balkans region. The activities stimulated progress in the area of conformity assessment, added knowledge to the implementation of technical directives and development of the technical part of national legislation and therefore facilitated the process toward the accession to the European Union. The main objective was therefore to organize proficiency testing in those sectors (construction, consumer protection and environment) that were vital in the pre-accession process of countries seeking full implementation of EU technical legislation.     

基于像散与理想光源成像原理的高亮度半导体激光器光纤耦合设计方法

运用像散原理和理想光源成像原理,讨论了半导体激光器消像散设计.提出了一种基于消像散的高亮度半导体激光器光纤耦合系统的设计方法.以波长为808 nm,输出功率为10 W的半导体激光器的光纤耦合为例,给出了详细的计算方法和设计步骤.结果表明:采用该方法将半导体激光器光束耦合入数值孔径为0.22,芯径为50 μm的光纤中,耦...     

Different sound decay patterns and energy feedback in coupled volumes

Different non-exponential decays such as the concave and the convex double sloped decays in the coupled rooms provide distinct sound qualities. These are commonly considered to occur in the less reverberant sub-room and the more reverberant sub-room, respectively. However, numerical simulations and experiments in this paper show that the demarcation line is not located along the physical boundaries (e.g., the partition and the coupling aperture), but in the more reverberant sub-room. The sound field with the concave double sloped decay penetrates into the auxiliary sub-room to an extent which is influenced by the difference between the two natural reverberations of the sub-rooms. Furthermore the sound energy flows in different regions are investigated, demonstrating how energy feedback leads to the concave double sloped decay.     

Extended magnetic reconnection across the dayside magnetopause

The extent of where magnetic reconnection (MR), the dominant process responsible for energy and plasma transport into the magnetosphere, operates across Earth's dayside magnetopause has previously been only indirectly shown by observations. We report the first direct evidence of X-line structure resulting from the operation of MR at each of two widely separated locations along the tilted, subsolar line of maximum current on Earth's magnetopause, confirming the operation of MR at two or more sites across the extended region where MR is expected to occur. The evidence results from in-situ observations of the associated ion and electron plasma distributions, present within each magnetic X-line structure, taken by two spacecraft passing through the active MR regions simultaneously.     

Probing anisotropic superfluidity in atomic Fermi gases with Rashba spin-orbit coupling

Motivated by the prospect of realizing a Fermi gas with a synthetic non-Abelian gauge field, we investigate theoretically a strongly interacting Fermi gas in the presence of a Rashba spin-orbit coupling. As the twofold spin degeneracy is lifted by spin-orbit interaction, bound pairs with mixed singlet and triplet components emerge, leading to an anisotropic superfluid. We calculate the relevant physical quantities, such as the momentum distribution, the single-particle spectral function, and the spin structure factor, that characterize the system.     

螺旋轴棱锥的光束传输特性

 分析了螺旋轴棱锥的结构和光传输特性,基于衍射积分理论研究了发散球面波和拉盖尔-高斯光束经螺旋轴棱锥后的传输过程。研究表明,发散球面波经过螺旋轴棱锥后产生贝塞尔光束,其阶数与拓扑电荷数相同,但中心光斑（空心光斑）半径随传输距离的增加而变大;拉盖尔-高斯光束入射后同样产生贝塞尔光束,但其阶数变为拉盖尔-高斯光束和螺旋轴棱锥的拓扑电荷数之和,出射光束的拓扑电荷数与阶数相等。     

A carbon–LiFePO<Subscript>4</Subscript> nanocomposite as high-performance cathode material for lithium-ion batteries

A cathode material of an electrically conducting carbon–LiFePO₄ nanocomposite is synthesized by wet ball milling and spray drying of precursor powders prior to a solid-state reaction. The structural characterization shows that the composite is composed of LiFePO₄ crystals and 4.8 wt.% amorphous carbon. Galvanostatic charge/discharge measurements indicate that the composite exhibits a superior high energy and high cycling stability. This composite delivers a discharge capacity of 159.1 mAh g⁻¹ at 0.1 C, 150.8 mAh g⁻¹ at 1 C, and 140.1 mAh g⁻¹ at 2 C rate. The capacity retention of 99% is achieved after 200 cycles at 2 C. The 18,650 cylindrical batteries are assembled using the composite as cathode materials and demonstrate the capacity of 1,400 mAh and the capacity retention of 97% after 100 cycles at 1 C. These results reveal that the as-prepared LiFePO₄–carbon composite is one of the promising cathode materials for high-performance, advanced lithium-ion batteries directed to the hybrid electric vehicle and pure electric vehicle markets.