Eine einfache Mehrprobenrotationsanordnung zur Aktivierungsanalyse am Neutronengenerator

Es wird eine Anordnung beschrieben, die es gestattet, bis zu 7 Proben unter identischen Bedingungen rotationssymmetrisch zu aktivieren. Die Proben rotieren um zwei parallele Achsen. Es wird über Erprobungsmessungen durch Aktivierung von Cu-und N-haltigen Proben berichtet.     

Hcp-icosahedron structural transformation induced by the change in Ag concentration during the freezing of （CoAg）561 clusters

The synergy effect of alloy elements in bimetallic clusters can be used to tune the chemical and physical properties. Research on the influences of alloy concentration and distribution on the frozen structure of bimetallic clusters plays a key rolc in exploring new structural materials. In this paper, we study the influence of Ag concentration on the frozen structure of the （AgCo）561 cluster by using molecular dynamics simulation with a general embedded atom method. The results indicate that tt~e structure and chemical ordering of the （AgCo）561 cluster are strongly related to Ag concentration. Hcp-icosahedron structural transformation in the frozen （CoAg）561 cluster can be induced by changing Ag concentration. The chemical ordering also transforms to Janus-like Co Ag from core-shell Co-Ag.     

SPONTANEOUS TRANSFORMATIONS OF NANOCLUSTERS

It is well-known that nano-systems can have properties which are distinctly different from macroscopic systems. In this study we point out the following specific behaviour: if the particle number is decreased so that the size of the system is in the nanometer-realm, new effects emerge which reflect certain features of biological systems although the system is inorganic in nature. This behaviour is shown by realistic molecular dynamics calculations in connection with aluminum-nanoclusters at various temperatures. The clusters can transform without external influence from a metastable into a stable state, and there can be more than one stable state, that is, we observe a bifurcation in the sense of chaos-theory. The stable states can differ in both the atomic structure and the outer shape.     

Synthesis and molecular docking of some new bis-thiadiazoles as anti-hypertensive α-blocking agents

Abstract

Twelve bis-thiadiazole derivatives were synthesized in high yield via the reaction of 2,2′-terephthaloyl bis(N-phenylhydrazine carbothioamide) with a variety of hydrazonoyl chlorides in ethanol containing catalytic amounts of TEA. All the newly synthesized compounds were characterized by physical and chemical tools (FT-IR, ¹H NMR, ¹³C NMR, and Mass spectrometry). Moreover, all the novel synthesized derivatives were screened for their antihypertensive α-blocking efficacy against to assess their pharmaceutical significance. The encouraging promising results obtained from antihypertensive α-blocking activity studies on the newly synthesized derivatives make the synthesis of a new series of these compounds and studying of their pharmaceutical importance an active area for more and more investigations. The molecular docking of the most active derivative 15?b against the human dopamine D3 receptor was performed by the Molecular Operating Environment (MOE 2014. 0901) program.     

Multiple Keys for a Single Lock: The Unusual Structural Plasticity of the Nucleotidyltransferase (4′)/Kanamycin Complex

The most common mode of bacterial resistance to aminoglycoside antibiotics is the enzyme‐catalysed chemical modification of the drug. Over the last two decades, significant efforts in medicinal chemistry have been focused on the design of non‐ inactivable antibiotics. Unfortunately, this strategy has met with limited success on account of the remarkably wide substrate specificity of aminoglycoside‐modifying enzymes. To understand the mechanisms behind substrate promiscuity, we have performed a comprehensive experimental and theoretical analysis of the molecular‐recognition processes that lead to antibiotic inactivation by Staphylococcus aureus nucleotidyltransferase 4′(ANT(4′)), a clinically relevant protein. According to our results, the ability of this enzyme to inactivate structurally diverse polycationic molecules relies on three specific features of the catalytic region. First, the dominant role of electrostatics in aminoglycoside recognition, in combination with the significant extension of the enzyme anionic regions, confers to the protein/antibiotic complex a highly dynamic character. The motion deduced for the bound antibiotic seem to be essential for the enzyme action and probably provide a mechanism to explore alternative drug inactivation modes. Second, the nucleotide recognition is exclusively mediated by the inorganic fragment. In fact, even inorganic triphosphate can be employed as a substrate. Third, ANT(4′) seems to be equipped with a duplicated basic catalyst that is able to promote drug inactivation through different reactive geometries. This particular combination of features explains the enzyme versatility and renders the design of non‐inactivable derivatives a challenging task.     

Effect of Vacancy Defects on the Young's Modulus and Fracture Strength of Graphene: A Molecular Dynamics Study

The Young's modulus of graphene with various rectangular and circular vacancy defects is investigated by molecular dynamics simulation. By comparing with the results calculated from an effective spring model, it is demonstrated that the Young's modulus of graphene is largely correlated to the size of vacancy defects perpendicular to the stretching direction. And a linear reduction of Young's modulus with the increasing concentration of mono‐atomic‐vacancy defects (i.e., the slope of ?0.03) is also observed. The fracture behavior of graphene, including the fracture strength, crack initiation and propagation are then studied by the molecular dynamics simulation, the effective spring model, and the quantized fracture mechanics. The blunting effect of vacancy edges is demonstrated, and the characterized crack tip radius of 4.44 Å is observed.     

紫外光对MCP增益特性测量的影响

介绍用ＵＶ光电法测量ＭＣＰ电子增益时，ＵＶ透过金薄膜的附加输出给测量带来的影响，给出了实验结果并进行初步分析，最后指出确保增益测量结果可靠性的途径。     

Thick grids with circular apertures: A comparison of theoretical and experimental performance

In this paper a comparison between a rigorous electromagnetic model for transmission through a hexagonal array of circular waveguides in a series of thick, metallic screens and experimental measurements in the far infrared is made. It is found that there is excellent agreement between theory and experiment when the frequency is below that where any diffracted orders propagate. The agreement is still very good above this frequency. Below a frequency approximately equal to the cut-off frequency of the circular waveguides little power is transmitted. As the thickness of the screen is increased, this decrease in transmission becomes more abrupt. Also, for thick screens, resonances appear in the transmission spectrum which are analogous to those which appear in the spectra of two grids separated by a distance comparable to the wavelength of the radiation being used.     

Design of a new thin-film electro-optic switch

A new thin-film electro-optic switch employing two stable states of polarization is proposed and investigated. The design can be further employed to realize a TE-TM polarization converter by constructing a Mach-Zehnder type interferometer integrated optical switch. The limitations and design procedures for electro-optic devices are also discussed.