Design and development of novel Co‐MOF nanostructures as an excellent catalyst for alcohol oxidation and Henry reaction,with a potential antibacterial activity

The novel metal–organic framework Co₂(bdda)_1.5(OAc)₁·5H₂O (UoB‐3) was synthesized via a simple method at room temperature. UoB‐3 was characterized by the different methods, including X‐ray diffraction (XRD), transmission electron microscopy (TEM), thermogravimetric analysis (TGA), Fourier transform infrared spectroscopy (FT‐IR), N₂‐adsorption/desorption and elemental analysis. The catalytic ability of UoB‐3 was detected to be excellent for primary and secondary alcohols oxidation reaction with high yields under solvent‐free conditions. Moreover, UoB‐3 was highly active for Henry reaction of different aldehydes with nitromethane in water as a green solvent. The nanocatalyst can be recycled for five consecutive cycles without losing its activity and structural rigidity. The antibacterial activity of UoB‐3 nanostructures towards Gram‐negative bacteria, Escherichia coli and Gram‐positive bacteria, Bacillus cereus was also evaluated by using an inhibition zone test. These nanostructures exhibited strong antibacterial effect against both of them. The purpose of this study was the developing metal–organic framework materials with the enhanced activity in various fields.     

Adsorption of sarin and chlorosarin onto the Al12N12 and Al12P12 nanoclusters: DFT and TDDFT calculations

This study provides details of the electronic and optical structures and binding energies of sarin (SF) and chlorosarin (SC) with Al–N and Al–P surfaces of Al₁₂N₁₂ and Al₁₂P₁₂ nanoclusters in the gas phase. The adsorption mechanism of SF and SC on these nanoclusters containing the Al³⁺ central cation was studied. Optimized geometries and thermodynamic parameters of SF and SC adsorption complexes were calculated. SF and SC are chemisorbed on these nanoclusters because of the formation of PO···Al bonds. The chemical bond is formed between an oxygen atom of SF and SC and an aluminum atom of fullerene-likes (chemisorption). However, the binding energies of the complexes with the Al₁₂N₁₂ nanocluster are larger than these values for the Al₁₂P₁₂ nanocluster. The interaction enthalpy and Gibbs free energy of all studied systems were found to be negative. We can conclude that SF and SC will be adsorbed preferably on Al₁₂N₁₂ nanocluster.     

Use of TLC and UV–Visible Spectrometry for Fingerprinting of Dietary Supplements

We have studied dietary supplements containing sea-buckthorn (Hippophae rhamnoides), bilberry (Vaccinium myrtillus), and cranberry (Vaccinium vitis-idaea) by use of thin-layer chromatography (TLC), image analysis, and UV–visible spectroscopy. The results were subjected to multivariate techniques, for example cluster analysis (CA), principal-components analysis (PCA), and linear discriminant analysis (LDA). Evaluation of the discriminating power of TLC coupled with digital image analysis for characterization of the supplements was performed by use of chemometrics. Zero-order, first-order, and normalized zero-order UV–visible spectra of extracts of fruit and dietary supplements were digitized and used in the chemometric analysis. To increase the relevance of the study, the dietary supplement extracts were compared with extracts of the natural fruit. Results obtained by application of CA, PCA, and PCA–LDA to the chromatograms suggest the possibility of discrimination among dietary supplements on the basis of the raw material used for their preparation.

     

Thin‐layer chromatography—an image‐processing method for the determination of acidic catecholamine metabolites

A sensitive and convenient method for acidic catecholamine metabolites (including homovanillic acid, vanillylmandelic acid, 3,4‐dihydroxymandelic acid, and 3,4‐dihydroxyphenylacetic acid) determination was developed based on thin‐layer chromatography and image‐processing analysis. The metabolites were separated without a prederivatization step using reversed phase RP‐18W high‐performance plates. The mobile phase composition, detection, and quantification conditions were systematically investigated through several trials. The reaction with 2,2‐diphenyl‐1‐picrylhydrazyl radical allowed specific detection of acidic catecholamine metabolites with a high sensitivity and a wide linear range. The limit of detection and the limit of quantification were in the range of 13–103 and 18–120 ng/spot, respectively, in all cases. Mean recoveries determined were in the range 95–106% for all of the investigated compounds. The proposed method allowed rapid simultaneous determination of acidic catecholamine metabolites from spiked human urine sample.     

Numerical study of coal particle ignition in air and oxy-atmosphere

The ignition and combustion of coal particles are investigated numerically under conventional and oxy-fuel atmospheres. Devolatilization is computed using the chemical percolation devolatilization (CPD) model. The CPD model is coupled with a Lagrangian particle tracking method in the framework of a multiphysics, multiscale Navier–Stokes solver. Combustion in the gas phase is described using finite rate chemistry. The numerical results for ignition are compared with available experimental data and a remarkably good agreement is observed. The effect on flame ignition of the different phases characterizing the release of volatile gases is assessed. These different phases manifest themselves in two distinct peaks in the devolatilization rate and it is observed that ignition can occur during the first volatile release or on the onset of the second, depending on the particle size and gas temperature. It is found that an increase of ignition delay time in oxy-atmosphere compared to the air case is related to the depletion of radicals that react with the abundant carbon dioxide of the oxy-atmosphere, while the increased heat capacity of the mixture does not play a role.     

基于改进的径向基函数神经网络的铁磁谐振系统混沌控制

面向中性点直接接地电力系统发生的铁磁谐振过电压所显现的混沌特性，在径向基函数神经网络的基础上，提出引进一种极大熵学习算法对该混沌系统进行控制.该方法通过最优化一个目标函数导出中心向量的学习规则，充分利用网络隐层的聚类功能，极大改善网络的回归和学习能力.对具体的铁磁谐振系统的数值实验证实了该方法在针对铁磁谐振过电压混沌控制中的有效性和可行性. 关键词： 中性点直接接地系统 混沌控制 径向基函数 极大熵原理     

Cerebrovascular mechanical properties and slow waves of intracranial pressure in TBI patients

Myogenic autoregulation of cerebral blood flow is one of the mechanisms affecting cerebral hemodynamics. Short or long-lasting changes in intracranial pressure (ICP) are believed to reveal the responses of the cerebral system to myogenic stimuli. Through the incorporation of a theoretical model into the experimental measurements of cerebrovascular distensibility and compliance in patients with traumatic brain injury (TBI), the current study is an attempt to explain ICP dynamics in either presence or absence of cerebral autoregulation. The pulse wave velocity and transfer function between arterial blood pressure and ICP were utilized as the major tools to reflect variations in the mechanical properties of distant cerebral artries/arteriols. The results imply that different states of cerebral autoregulation and associated regimes within the cerebrovascular system can lead to different types of interrelationship between the slow variations of ICP, cerebral arterial distensibility, and compliance. Consequently, each of these classes may require different types of treatment on patients with TBI.     

计算机硬盘基片的化学机械清洗技术研究

目前,CMP技术对计算机硬盘基片(盘片)进行抛光,盘片表面粗糙度达到原子级平整,抛光后表面的清洗质量直接关系到CMP最终技术水平的高低.采用静态浸泡实验以及浸泡、擦洗、超声清洗实验,结合一系列的表面微观分析,研究了盘片CMP后清洗过程中的化学作用、机械作用以及清洗剂、清洗方式等物理化学要素对CMP后清洗效果的影响.结果表明,CMP后清洗是一种机械作用、化学作用等综合作用的过程.采用优化的清洗工艺及清洗剂,得到了低腐蚀、高洁净、平整的硬盘基片表面.     

Slow-trap profiling of NO and N2O nitrided oxides grown on Si and SiC substrates

In this paper, we demonstrate the unique ability of a newly developed slow-trap profiling technique to characterise silicon-based MOS capacitors in strong inversion. We also demonstrate the applicability of the slow-trap profiling technique for the characterisation of oxides grown on SiC. The obtained slow-trap profiles show that NO nitridation eliminates while N₂O creates defects acting as slow traps in the case of both Si and SiC substrates. The corresponding effects of nitridation on interface traps and fixed oxide charge are also discussed.     

He-O2高气压下电容耦合辉光放电数值分析

采用一维的等离子体流体力学模型研究了氦气-氧气高气压下电容耦合放电过程。分别给出了间隙为1.6,2.4和3.2 mm时外加电压的有效值与放电电流有效值特征曲线,并与已有的实验数据作对比,结果表明计算得到的电压-电流特征曲线与实验数据符合得很好。研究发现：氦气-氧气高气压下电容耦合放电过程中荷质比较大的离子在鞘层中的分布随着外电场的变化而变化,而荷质比较小的粒子在整个放电区域基本不随外电场变化而变化;同时杂质形成正负离子在主等离子体区域两端出现了峰值。