一类吡唑衍生物的3D-QSAR研究

通过比较分子力场分析方法（CoMFA）和比较分子相似性指数分析方法 (CoMSIA),系统研究了30个2-烷基（烷硫基）-5-吡唑基-1,3,4-噁二唑（噻二? 颉⑷颍├嗷衔镆种扑疚瓶莶【锘钚缘娜酆隙抗剐Ч叵怠６杂? CoMFA,研究了不同移动步长对考虑静电场和立体场作用时构效关系的影响;对于 CoMSIA,研究了移动步长、场的组合、衰减因子α等参数变化对构效关系的影响, 发现当考虑立体场、疏水场、氢键受体场的贡献时能得到较好的结果。分别得到了 两种方法最为理想的3D-QSAR模型,所得三维等值线图为发现更高活性化合物提供 了有力的指导作用。     

Liquid crystal functionalization of electrospun polymer fibers

A recently introduced new branch of applied polymer science is the production of highly functional and responsive fiber mats by means of electrospinning polymers that include liquid crystals. The liquid crystal, which provides the responsiveness, is most often contained inside fibers of core‐sheath geometry, produced via coaxial electrospinning, but it may also be inherent to the polymer itself, for example, in case of liquid crystal elastomers. The first experiments served as proof of concept and to elucidate the basic behavior of the liquid crystal in the fibers, and the field is now ripe for more applied research targeting novel devices, in particular in the realm of wearable technology. In this perspective, we provide a bird's eye view of the current state of the art of liquid crystal electrospinning, as well as of some relevant recent developments in the general electrospinning and liquid crystal research areas, allowing us to sketch a picture of where this young research field and its applications may be heading in the next few years. © 2013 Wiley Periodicals, Inc. J. Polym. Sci., Part B Polym. Phys. 2013, 51, 855–867     

辉光放电低温等离子体分解乙醇水溶液制氢

在辉光放电分解乙醇制氢过程中, 高能电子在反应中起到了最为关键的作用, 非法拉第效应使得电流效率获得大幅度提升, 产物产量远远高于理论产量. 本文研究了乙醇水溶液辉光放电等离子体电解制氢的过程. 实验研究发现, 辉光放电分解乙醇水溶液的产物主要以H₂和CO为主, 还有少量的C₂H₄、CH₄、O₂和C₂H₆. H₂体积分数能达到59%以上, CO为20%左右. 通过对影响辉光放电的因素进行实验后发现: 乙醇体积分数的大小不会影响辉光放电的伏安特性参数; 电导率的提高会使‘Kellogg 区’收窄, 同时使放电尽快进入辉光放电. 此外, 乙醇体积分数越高H₂体积分数越低, 产气速率在乙醇体积分数为30%和80%附近时达到极大值; 提高放电电压和电导率对辉光放电的影响规律是相类似的, 其实质都是增大了辉光放电加载在等离子鞘层两端的电压,H₂体积分数基本不随二者的变化而变化, 但提高溶液的电导率更有利于减少辉光放电引起的焦耳热.     

Electrochemical monitoring of intracellular enzyme activity of single living mammalian cells by using a double-mediator system

We evaluated the intracellular NAD(P)H:quinone oxidoreductase (NQO) activity of single HeLa cells by using the menadione–ferrocyanide double-mediator system combined with scanning electrochemical microscopy (SECM). The double-mediator system was used to amplify the current response from the intracellular NQO activity and to reduce menadione-induced cell damage. The electron shuttle between the electrode and menadione was mediated by the ferrocyanide/ferricyanide redox couple. Generation of ferrocyanide was observed immediately after the addition of a lower concentration (10 μM) of menadione. The ferrocyanide generation rate was constant for 120 min. At a higher menadione concentration (100 μM), the ferrocyanide generation rate decreased within 30 min because of the cytotoxic effect of menadione. We also investigated the relationship between intracellular reactive oxygen species or glutathione levels and exposure to different menadione concentrations to determine the optimal condition for SECM with minimal invasiveness. The present study clearly demonstrates that SECM is useful for the analysis of intracellular enzymatic activities in single cells with a double-mediator system.     

Absolute quantitation of host cell proteins in recombinant human monoclonal antibodies with an automated CZE‐ESI‐MS/MS system

We report the first use of CZE for absolute characterization of host cell proteins (HCPs) in recombinant human monoclonal antibodies. An electrokinetically pumped nanoelectrospray interface was used to couple CZE with a tandem mass spectrometer. Three isotopic‐labeled peptides (LSFDKDAMVAR, VDIVENQAMDTR, and LVSDEMVVELIEK) were synthesized by direct incorporation of an isotope‐labeled lysine or arginine. The heavy‐labeled peptides were spiked in the HCP digests at known concentrations. After CZE‐ESI‐MS/MS analysis, the peaks of native and isotopic‐labeled peptides were extracted with mass tolerance ≤ 5 ppm from the electropherograms, and the ratios of peak area between native and isotopic‐labeled peptides pairs were calculated. Calibration curves (the ratios of peak area versus spiked peptide amount) with R² values of 0.999, 0.997, and 0.999 were obtained for the three HCP peptides, and the absolute amounts of the three proteins present were determined to be at the picomole level in a 20 μg sample of digested HCPs. The target proteins were present at the 7–30 ppt level in the purified HCP samples.     

基于分窗Gram-Schmidt变换和PSO-SVR算法的水稻纹枯病病情指数检测

纹枯病是水稻的主要病害之一,其防治对于保证水稻产量、质量具有重要意义,以高光谱检测水稻病害得到了广泛应用,并且高光谱降维是光谱分析的重要环节。该研究在2019年沈农水稻试验基地获取水稻低空遥感冠层与地面冠层高光谱,并对其进行以窗口宽度为15和阶数为3的Savitzky-Golay平滑处理和光谱变换（得到原始光谱、一阶微分光谱和倒数之对数光谱）,分窗口对这3种光谱分别进行Gram-Schmidt变换,找到投影空间并映射出主基底,实现高光谱数据降维,绘制具有显著性概率的主基底,其极大极小值为特征波段。此外3种光谱还采用了主成分分析和连续投影法降维。以降维后的数据与水稻纹枯病病情指数进行支持向量机回归建模,其中支持向量机回归进行粒子群优化,并以径向基为核函数,对比分析了3种降维方式的降维效果。结果表明：水稻地面冠层尺度建模效果高于低空遥感尺度建模;在光谱处理方面,低空冠层高光谱进行倒数之对数变换效果较好,地面冠层所得高光谱数据进行一阶微分变换效果较好;分窗Gram-Schmidt变换算法优于主成分分析和连续投影法;粒子群算法可以优化支持向量机中的惩罚系数和核函数参数,提高其反演精度;无人机低空遥感尺度中,高光谱进行倒数之对数处理,以分窗Gram-Schmidt变换降维,敏感波段为427.3,539.6,749.5和825.4 nm,PSO-SVR建模决定系数R2为0.731,均方根误差RMSE为0.151;地面冠层尺度中,高光谱进行一阶微分处理,以分窗Gram-Schmidt变换降维,敏感波段为552,607,702和730 nm,PSO-SVR模型决定系数R2为0.778,均方根误差RMSE为0.147。因此,高光谱技术可以有效地检测水稻纹枯病,并且其病情指数可用冠层高光谱进行反演,分窗Gram-Schmidt变换对于高光谱数据降维有较好的效果,PSO-SVR建模对于水稻纹枯病病情指数的反演有明显提高,结果可为冠层尺度检测水稻纹枯病与病害发生情况提供一定的理论基础和技术支撑。     

Influence of the inverse sheath on divertor plasma performance in tokamak edge plasma simulations

Recently, it was shown that strong electron thermionic emission from material walls could result in the formation of an “inverse sheath,” which prevents the flow of cold ions to the wall.^[1–3] Such regimes look very favourably from the point of view of plasma–material interactions at the edge of magnetic fusion devices, where the problem of the erosion of plasma-facing components under ion irradiation is one of the key issues for the development of future magnetic fusion reactors. However, it is not clear whether such regimes are compatible with edge plasma parameters and heat removal requirements in fusion reactors. To address the issue of practicality of the “inverse sheath” regime for edge tokamak plasma conditions, we perform a set of numerical simulations with 2D edge plasma transport code UEDGE^[4] for a DIII-D-like geometry and magnetic configuration. To describe both “standard” and “inverse sheath” conditions within the framework of the UEDGE code (which does not consider the sheath region per se), at the material surfaces, we apply effective boundary conditions that emulate both “standard” and “inverse sheath” regimes. We demonstrate that, for the same input parameters, spatial distributions of edge plasma parameters corresponding to detached divertor and “inverse sheath” regimes are similar, with only a few minor differences. We discuss the compatibility of “inverse sheath” regimes with core plasma parameters.     

Effects of the Chodura sheath on tungsten ionization and emission in tokamak divertors

The decay of the electric potential in the sheath region in tokamak divertors occurs on a scale length on the order of the main ion gyroradius (Chodura sheath) due to magnetic fields lines intersecting the divertor plates at grazing incidence. As a consequence, high-Z impurities like tungsten ionize within the sheath region in attached plasma conditions. The modification of the electron distribution in the sheath region must thus be taken into account to accurately model ionization and emission of impurities within the sheath region. To that end, an analytical expression of the distribution of the vertical ionization path for impurities sputtered from divertor plasma-facing components is derived. This expression is then used to estimate the fraction of neutral impurities ionizing within the sheath and the average vertical ionization path, and to derive an effective SXB (the number of ionizations per emitted photon) coefficient which includes the effects of the variation of the electron distribution in the sheath region. These results are applied to tungsten impurities sputtered from divertor plates. It is shown that the SXB coefficient for neutral tungsten is significantly reduced in high-density attached divertor plasma conditions (n_e ≳ 5 × 10¹³ cm⁻³) because of the ionization of neutral tungsten well within the sheath region.     

Sheath formation in the presence of non-extensive electron distribution

The main aim of this article is to recognize the sheath formation in the presence of non-extensive electron distribution. The role of ion–neutral collision parameter K and the non-extensive parameter “q” has been discussed. Existing literature suggests that the presence of non-extensive electrons potentially modifies the plasma sheath behaviour. However, numerical calculations over the full plasma range, jointly addressing the sheath and presheath, are rare. Sheath formation, being a very fundamental phenomenon, deserves enough investigation in the region of non-extensive distribution of particles. This study attempts to bridge the gap in understanding the formation of the sheath in collisional plasma in the light of both Boltzmann and q-distributed non-extensive electrons.     

等离子鞘套中毫米波大气窗口的衰减特性

为了探索出减缓飞行器在临近空间出现的通信黑障问题,结合毫米波大气窗口在大气传输的优越性,根据RAM C提供的飞行试验数据,建立双指数分布、Epstein分布和高斯分布三个等离子体鞘套模型,用Z-FDTD算法计算毫米波大气窗口在等离子体鞘套中传播的衰减特性。综合分析可得：可采用35 GHz所在的Ka频段和以220 GHz所在的太赫兹频段的双频测控工作通信系统,此搭配可较好满足对高超声速飞行器在临近空间巡航时的测控需求。