利用静电场中光电离效率谱精确确定1,3-二乙氧基苯分子的电离能

电离能是原子和分子的重要的特性参数,在光物理和光化学过程中起着重要作用,精确电离能对相关研究具有重要意义.电离能是调试零动能光谱信号的重要参考数据,在判断异构物数量和分子构型方面也起着关键作用.1,3-二乙氧基苯是一种重要的苯的衍生物,实验证实在超声分子束中包含两种旋转异构物Ⅰ(downup)和Ⅲ(down-down).它们的精确电离能还未见文献报道.本文采用直线式飞行时间质谱仪测量了静电场中1,3-二乙氧基苯光电离效率曲线,通过不同电场强度下测量的电离能(Stark效应)对场强的平方根线性拟合给出了两种异构物Ⅰ和Ⅲ精确的电离能分别为(62419±2)cm^–1和(63378±2)cm^–1.相对于通常的脉冲电场加速机制和零动能光谱测量的电离能,精确度大约分别由(±10)cm^–1和(±5)cm^–1提高到(±2)cm^–1.分析和讨论了不同方法测量的物理机制和优缺点.     

Classical Backfitting for Smooth-Backfitting Additive Models

Smooth backfitting has been shown to have better theoretical properties than classical backfitting for fitting additive models based on local linear regression. In this article, we show that the smooth backfitting procedure in the local linear case can be alternatively performed as a classical backfitting procedure with a different type of smoother matrices. These smoother matrices are symmetric and shrinking and some established results in the literature are readily applicable. The connections allow the smooth backfitting algorithm to be implemented in a much simplified way, give new insights on the differences between the two approaches in the literature, and provide an extension to local polynomial regression. The connections also give rise to a new estimator at data points. Asymptotic properties of general local polynomial smooth backfitting estimates are investigated, allowing for different orders of local polynomials and different bandwidths. Cases of oracle efficiency are discussed. Computer-generated simulations are conducted to demonstrate finite sample behaviors of the methodology and a real data example is given for illustration. Supplementary materials for this article are available online.     

Toward computational design of efficient plasticizers for nylon

Polyamides are semi‐crystalline polymers useful in a wide range of applications in the plastics industry. Some applications require higher flexibility and workability of the polyamides. Therefore, plasticizers are added to ease compounding and processing procedures and produce the desired product properties. The goal of the present study was to use computational tools to estimate plasticizer efficiency in plasticizing nylon 66/6. It is known that plasticizer efficiency is greatly influenced by structural effects of the plasticizer and the nature of the polymer, and therefore in this research, a systematic study is reported to explore these factors. A homology series of esters of 4‐hydroxybenzoate with various chain lengths of the alcohol moiety was examined. Also, the efficiency of linear plasticizers was compared to branched ones and stereoisomers were considered. Plasticizer efficiency was determined by calculating cohesive energy density (CED), solubility parameters, free volume and interaction intensities of pristine nylon and the nylon–plasticizer blends. It was found that plasticizer efficiency of esters with linear alcohol moiety is higher than branched chains. Whereas plasticizer efficiency increases when the branched side chain is more bulky, no coherent trend was observed for the linear side chain of the alcohol moiety. Surprisingly, a significant difference was observed between the pair of enantiomers. The most efficient plasticizer of the eight examined was the chiral molecule (R)‐2‐Methylbutyl‐4‐Hydroxybenzoate (R‐MB4HB), increasing the free volume of the nylon by 60‐fold (3‐fold greater than the original Methyl 4‐Hydroxybenzoate (M4HB)). Copyright © 2013 John Wiley & Sons, Ltd.     

Beiträge der Radiotracertechnik zur Rationalisierung einer großtechnischen Anlage zur Caprolactamproduktion

This paper reviews ways in which radioactive tracer techniques can he used to improve the efficiency of a caprolactam production plant, Residence time spectra and material distributions in different parts of the plant were measured by application of sodium 24, bromine 82 and technetium 99m. The investigations led to improved cumeneoxidators and gave useful informations on the catalytic decomposition of the phenolic tar and the hydrogenation process of phenol. It could he shown that the construction of the lactam extractor must he varied and the results of the tracerexperiments made in the distillation unit contributed to a higher quality of the final product.     

Characterization and Bioavailability of Vitamin C Nanoliposomes Prepared by Film Evaporation-Dynamic High Pressure Microfluidization

Vitamin C nanoliposomes were prepared by combining a conventional method (film evaporation) with dynamic high pressure microfluidization. Their physicochemical characterizations (antioxidant activity, particle size, entrapment efficiency, morphology, in vitro drug release, and storage stability) and skin permeation behavior were investigated. The results showed that vitamin C nanoliposomes, having equivalent DPPH (2, 2-diphenyl-1-picrylhydrazyl) free radical scavenging capacity of pure vitamin C solution without loss of their biological activity, exhibited better storage stability at 37°C for 24 hours and at 4°C for 60 days, a more excellent sustained drug release as well as higher skin penetration rate than vitamin C liposomes.     

Unpredictable adsorption and visible light induced decolorization of nano rutile for the treatment of crystal violet

Photocatalysts containing different ratios of anatase and rutile are prepared via heat treatment of Degussa P-25 titania. X-ray diffraction (XRD), Bruuauer-Emmett-Teller (BET), ultraviolet–visible light diffuse reflectance spectra (DRS), Raman spectra (Raman), positron annihilation lifetime spectra (PAL) and temperature-programmed desorption (TPD) are applied to investigate the phase composition of the synthesized catalysts. Using crystal violet (CV) as the target pollutant, the unexpected visible light decolorization of rutile is observed. Despite the decreased specific surface area, the as-synthesized rutile samples exhibit much higher adsorption capability of CV than P-25 does, which in turn leads to improved photoreaction efficiency. Since the rutile samples can't absorb the visible light, the degradation under visible light irradiation is attributed to self-sensitization of CV on the surface of rutile.     

A new polymer acceptor containing naphthalene diimide and 1,3,4‐thiadiazole for all‐polymer solar cells

A n‐type conjugated polymer containing naphthalene diimide (NDI) and 1,3,4‐thiadiazole (TZ) moieties, named PNTZ, has been synthesized and applied for all‐polymer solar cells (all‐PSCs). By the incorporation of TZ unit into the polymer main chains, the lowest unoccupied molecular orbital level of this polymer has been adjusted effectively. In addition, the electron‐acceptor PNTZ shows a broad absorption spectrum in the range of 300–700 nm, and possesses complementary absorption spectrum with the electron‐donor PTB7‐Th. On the basis of PNTZ as the acceptor and PTB7‐Th as the donor, the all‐PSCs are fabricated. After optimization, the well blend morphologies with a continuous D/A interpenetrating network are observed and the best all‐PSC device exhibits a power conversion efficiency of 4.35% with a high short‐circuit current density of 13.26 mA cm^?2. This research demonstrates that the TZ‐containing polymer PNTZ is a promising non‐fullerene acceptor for high efficiency all‐PSCs. © 2017 Wiley Periodicals, Inc. J. Polym. Sci., Part B: Polym. Phys. 2017 , 55 , 990–996     

Effect of the Cu co-activator on the charge-carrier trapping efficiency in CaSO4:Tm,Cu

Rare earth doped CaSO₄ materials are well known thermoluminescent dosimeters with friendly properties. They are used in the practice for a long while. New phosphors based on CaSO₄:Tm were synthesized using a modified preparation method for adding Cu as co-dopant. The produced materials have several favorable new characteristics. Larger linear dose response range, simpler glow-curve structure and a small diminution in the sensitivity are the consequences of the copper addition. Trapping efficiency of samples containing different amounts of Tm and Cu was investigated as the function of the composition using a consecutive RL/TL measuring technique. It was cleared up that the Cu addition, depending on its amount, reduced this value. This plays the main role in the sensitivity loss and forms one of the factors in the explanation of the linear dose range widening.     

Synthesis,structure and properties of N-aminosaccharin – A selective inhibitor of human carbonic anhydrase I

Previously unknown N-aminosaccharin was prepared in good yield via the one-step direct amination of saccharin sodium salt with hydroxylamine-O-mesitylenesulfonic acid (MSH) and its reactivity investigated. N-aminosaccharin and its derivatives were tested against hCA isoforms and the parent compound was identified to be a selective, low micromolar inhibitor (K_i = 8.8 μM) of hCA I. These findings provide a ligand-efficient starting point for the design of potent hCA I inhibitors – a promising drug target for retinal/cerebral edema treatment.