Information-theoretical complexity for the hydrogenic abstraction reaction

In this work, we have investigated the complexity of the hydrogenic abstraction reaction by means of information functionals such as disequilibrium (D), exponential entropy (L), Fisher information (I), power entropy (J) and joint information-theoretic measures, i.e. the I–D, D–L and I–J planes and the Fisher–Shannon and López–Mancini–Calbet (LMC) shape complexities. The analysis of the information-theoretical functionals of the one-particle density was computed in position (r) and momentum (p) space. The analysis revealed that all of the chemically significant regions can be identified from the information functionals and most of the information-theoretical planes, i.e. the reactant/product regions (R/P), the transition state (TS), including those that are not present in the energy profile such as the bond cleavage energy region (BCER), and the bond breaking/forming regions (B–B/F). The analysis of the complexities shows that, in position as well as in the joint space, the energy profile of the abstraction reaction bears the same information-theoretical features as the LMC and FS measures. We discuss why most of the chemical features of interest, namely the BCER and B–B/F, are lost in the energy profile and that they are only revealed when particular information-theoretical aspects of localizability (L or J), uniformity (D) and disorder (I) are considered.     

Body Temperature Mapping by Magnetic Resonance Imaging

Abstract

There are numerous clinical situations, such as hyperthermia cancer therapy, under which body temperature has to be accurately evaluated. Magnetic Resonance Imaging presently offers the best set of non-invasive methods for body temperature mapping, including diffusion imaging, relaxation time measurement, magnetization transfer contrast and chemical shift spectroscopic imaging. The basic NMR parameters involved in each are first analyzed. The role of temperature in their physical variation is then presented and finally the different practical MRI methods are briefly discussed. In the present slate of available technology and for basic physical reasons, the T 1 method appears the best compromise at low and medium magnetic field in a limited temperature range. Chemical shift could be theoretically more promising but strictly depends from the homogeneity and stability of the magnet and will be available only at high or very high field.

     

Improved Performance of On-line Atom Trapping in Flame Furnace Atomic Absorption Spectrometry by Chemical Vapor Generation: Determination of Cadmium in High-Salinity Water Samples

ABSTRACT

On-line atom trapping inside a nickel flame furnace using chemical vapor generation for sample introduction was proposed for the determination of trace cadmium by flame atomic absorption spectrometry (AAS). Cadmium volatile species was generated upon reaction with potassium borohydride and then flushed into a flame furnace for on-line trapping by a flow of nitrogen carrier gas. The middle part of the flame furnace, where the carrier gas impacts, is cooled by the gas flow, and this provides a fine strategy for on-line atom trapping for the purpose of preconcentration. A stainless steel plate is put on the top of the flame burner in the middle to form a flame-free zone, which also greatly lowers the temperature of the flame furnace and facilitates the atom-trapping process. Due to the introduction of chemical vapor generation, matrix effect was greatly alleviated compared with direct pneumatic nebulization for on-line atom trapping in flame furnace AAS. With trapping time of 35 s, the current approach achieved an excellent limit of detection of 20 ng L^?1. The proposed method was successfully applied for the quantification of cadmium in high-salinity samples.     

Fourier Transform 13C NMR Analysis of Some Methaqualone Metabolites

The natural abundance carbon-13 nuclear magnetic resonance spectra of some methaqualone metabolites were recorded using the pulse fourier transform technique. The chemical shift of various carbon resonances have been assigned on the basis of the chemical shift theory, multiplicities observed in SFORD spectrum and comparison with the chemical shifts of the corresponding carbons of methaqualone.     

Short sisal fiber reinforced polypropylene composites: the role of interface modification on ultimate properties

Sisal fibers have been used for the reinforcement of polypropylene matrix. The compatibilization between the hydrophilic cellulose fiber and hydrophobic PP has been achieved through treatment of cellulose fibers with sodium hydroxide, isocyanates, maleic anhydride modified polypropylene (MAPP), benzyl chloride and by using permanganate. Various fiber treatments enhanced the tensile properties of the composites considerably, but to varying degrees. The SEM photomicrographs of fracture surfaces of the treated composites clearly indicated the extent of fiber–matrix interface adhesion, fiber pullout and fiber surface topography. Surface fibrillation is found to occur during alkali treatment which improves interfacial adhesion between the fiber and PP matrix. The grafting of the fibers by MAPP enhances the tensile strength of the resulting composite. It has been found that the urethane derivative of polypropylene glycol and cardanol treatments reduced the hydrophilic nature of sisal fiber and thereby enhanced the tensile properties of the sisal–PP composites, as evident from the SEM photomicrographs of the fracture surface. The IR spectrum of the urethane derivative of polypropylene glycol gave evidence for the existence of a urethane linkage. Benzoylation of the fiber improves the adhesion of the fiber to the PP matrix. The benzoylated fiber was analyzed by IR spectroscopy. Experimental results indicated a better compatibility between benzoylated fiber and PP. The observed enhancement in tensile properties of permanganate-treated composites at a low concentration is due to the permanganate-induced grafting of PP on to sisal fibers. Among the various treatments, MAPP treatment gave superior mechanical properties. Finally, experimental results of the mechanical properties of the composite have been compared with theoretical predictions.     

Synthesis of Fluorinated Graphene Oxide and its Amphiphobic Properties

The richly functionalized basal plane bonded to polar organic moieties makes graphene oxide (GO) innately hydrophilic. Here, a methodology to synthesize fluorinated graphene oxide by oxidizing the basal plane of fluorinated graphite, allowing for tunable hydrophobicity of GO, is reported. Fluorine exists as tertiary alkyl fluorides covalently bonded to graphitic carbons, and using magic‐angle spinning (MAS) ¹³C NMR as a primary tool chemical structures for the two types of synthesized fluorinated graphene oxides (FGOs) with significantly different fluorine contents are proposed. The low surface energy of the C–F bond drastically affects GO's wetting behavior, leading to amphiphobicity in its highly fluorinated form. Ease of solution processing enables the fabrication of inks that are spray‐painted on various porous/non‐porous substrates. These coatings maintain amphiphobicity for solvents with surface tensions down to 59 dyn/cm, thus bypassing existing lithographic means to create similar surfaces. The approach towards fluorinating GO and fabricating graphene‐based surfaces with tunable wettability opens the path towards unique, accessible, carbon‐based amphiphobic coatings.     

基于压缩表示的离子刻蚀仿真三维表面演化方法

为了研究表面演化过程的机理, 提出了一种基于压缩表示的三维表面演化方法来模拟等离子体刻蚀工艺,并着重探讨了对离子刻蚀的仿真. 为了解决三维元胞自动机内存需求量大的问题, 该方法将二维数组和动态存储方式相结合, 既实现元胞信息的无损压缩存储, 又保持三维元胞间的空间相关性. 实验结果也表明该方法不仅节省了大量内存, 而且在高分辨率条件下查找离子初始碰撞的表面元胞效率较高, 满足高分辨率仿真的要求. 将该方法应用于实现刻蚀工艺三维表面仿真中, 模拟结果与实验结果对比验证了该方法的有效性. 关键词： 等离子体刻蚀 元胞自动机 表面演化方法 高分辨率仿真     

Bistable and oscillating chemical reactions

In the last decade the number and the diversity of isothermal oscillating reactions in homogeneous aqueous solution have tremendously increased. We present an updated classified review of these chemical reactions.

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Résumé L'impossibilité d'isoler la nomenclature de la science et la science de la nomenclature tient à ce que toute science physique est nécessairement formée de trois choses: la série des faits qui constituent la science, les idées qui les rappellent, les mots qui les expriment. Le mot doit faire naître l'idée, l'idée doit peindre le fait; ce sont trois empreintes d'un même cachet; et comme ce sont les mots qui conservent les idées et qui les transmettent, il en résulte qu'on ne peut perfectionner le langage sans perfectionner la science, ni la science sans le langage, et que quelques certains que furent les faits, quelques justes que fussent les idées qu'ils auraient fait naître, ils ne transmettraient encore que des impressions fausses, si nous n'avions pas des expressions exactes pour les rendres.

     

QSAR study on N-containing corrosion inhibitors: Quantum chemical approach assisted by topological index

In this paper, QSAR study on N-containing corrosion inhibitors has been made using quantum chemical approach assisted by a novel topological index (). Two models were obtained and their efficiency was examined using statistics. The results indicate that inhibition efficiencies relate to some parameters of corrosion inhibitors, such as E_homo, polarizability, Dipole, frontier orbital charge density, the interaction mode between inhibitors and metal surface (feedback donor–acceptor coordination bonds), (steric hindrance of molecules). Predicted values are consistent with the experimental ones on the whole. The residuals range within the experimental error. So the models can be used to predict inhibition efficiencies of the same type molecules.     

Optimization of the heavy nuclei track etching in olivine crystals from meteorites

The investigation of the track etching velocity dependence for nuclei with Z50 on pH of the etching solution in the olivine crystals from Marjalahti and Eagle Station meteorites, containing galactic cosmic-ray nuclear tracks and also the crystals from Marjalahti meteorite, calibrated at the UNILAC (GSI, Darmstadt) with 14.17 MeV/N ²⁰⁸Pb nuclei, were performed.

The pH of the etching solution were changed from 7.8 to 9.4. It is shown that the optimal track etch condition were realised at pH of etching solution in the interval from 8.4 to 8.8.

The results of the Galactic cosmic-ray nuclei tracks with Z83 revealed in olivine crystals are presented. They were additionally irradiated at 90% to the surface with accelerated 14 MeV/N ¹³²Xe nuclei.