Bandgap tuning in armchair MoS(2) nanoribbon

We report on the first-principles calculations of bandgap modulation in armchair MoS(2) nanoribbon (AMoS(2)NR) by transverse and perpendicular electric fields respectively. In the monolayer AMoS(2)NR case, it is shown that the bandgap can be significantly reduced and be closed by transverse field, whereas the bandgap modulation is absent under perpendicular field. The critical strength of transverse field for gap closure decreases as ribbon width increases. In the multilayer AMoS(2)NR case, in contrast, it is shown that the bandgap can be effectively reduced by both transverse and perpendicular fields. Nevertheless, it seems that the two fields exhibit different modulation effects on the gap. The critical strength of perpendicular field for gap closure decreases with increasing number of layers, while the critical strength of transverse field is almost independent of it.     

氢化物发生—原子荧光法测定不同产地绞股蓝及其根际土壤中As,Hg,Se

通过优化了的氢化物发生—原子荧光法测定了7个省产绞股蓝及其根际土壤中As,Hg,Se三种元素的含量,研究结果表明:7个省产绞股蓝中As,Hg,Se的含量存在较大差异,但As和Hg两种重金属元素含量均低于《药用植物及制剂进出口绿色行业标准》中As和Hg的限量标准。Se元素含量同根际土壤中Se元素含量显示极显著相关性,故湖北恩施富硒区产绞股蓝中Se含量明显高于其他6省产绞股蓝。研究结果可以初步判定,绞股蓝中Se元素主要来源于土壤,而As和Hg元素的积累则不同于Se元素,还可能受到大气气溶胶的干、湿沉降等因素的影响。     

Globally asymptotical stability and periodicity for a nonautonomous two-species system with diffusion and impulses

Existence and globally asymptotical stability of positive periodic solutions for a nonautonomous two-species competition system with diffusion and impulses are studied in this paper. By employing Mawhin continuation theorem, a set of easily verifiable sufficient conditions are obtained for the existence of at least one positive periodic solution, and by means of a suitable Lyapunov functional, the globally asymptotical stability of positive periodic solution is presented. Finally, an illustrative example and simulations are given to show the effectiveness of the main results.     

含1,3,4-噻二唑环吡唑并[3,4-d]嘧啶类化合物的合成及生物活性

通过5-氨基-4-氰基-1-苯基吡唑与甲酸发生环合、再经氯化和芳香族亲核取代反应,合成了12种新的含1,3,4-噻二唑环吡唑并[3,4-d]嘧啶类化合物.目标化合物的结构经红外光谱、核磁共振氢谱、质谱和元素分析方法予以确认.初步的生物活性测定试验表明,在50 mg/L浓度下,大部分目标化合物对小麦纹枯病菌(Rhizoctonia cerealis)表现出较好的杀菌活性,其中化合物5b,5d和5j的抑菌率超过90%.     

新型咖啡酸五环三萜酯的合成与保肝活性

以天然的咖啡酸、甘草次酸和齐墩果酸为原料,采用侧基保护、还原、酰化与去保护等步骤,将咖啡酰基及氢化咖啡酰基引入到甘草次酸和齐墩果酸的3-位羟基上,以较高收率合成了4个新的咖啡酸及氢化咖啡酸五环三萜酯类化合物,通过IR,1H NMR,HRMS等方法确定了化合物的结构.     

Plasmonic properties of single multispiked gold nanostars: correlating modeling with experiments

Gold nanostars, possessing multiple sharp spikes, have emerged as promising plasmonic particles in the field of ultrasensitive sensing. We have developed a water-based method for high-yield synthesis of size-tunable anisotropic gold nanoparticles with a varying number of spiky surface protrusions, and performed systematic experimental and theoretical analyses of the optical properties of the single gold nanostars by characterizing them simultaneously with scanning electron microscopy and dark-field scattering spectroscopy. The morphologies and corresponding scattering spectra of the individual gold nanostars have been compared with electromagnetic simulations of the plasmonic resonances utilizing the finite-difference time-domain (FDTD) method. The study provides a correlation between the experimental and calculated scattering spectra and charge distributions of the different plasmon modes in the individual gold nanostars with varying numbers and relative orientations of surface protrusions. Our results provide guidelines for choosing gold nanostars with a proper number of spikes and appropriate dimensions of the core and arms for particular plasmonic applications as well as for further developing preparation methods of multispiked metal nanoparticles.     

Visualization of In Situ Oxidation Process Between Plasma and Liquid Phase in Two Dielectric Barrier Discharge Plasma Reactors Using Planar Laser Induced Fluorescence Technique

Cold atmospheric plasma is considered to be a promising approach for decontamination purposes, e.g. dyeing water decoloration. In order to better understand the complex mechanism of the plasma physics coupled with the plasma chemistry involved in the interaction of the polluted water with the discharge plasma, a novel approach was proposed to study the in situ oxidation process between the plasma and liquid phase in two dielectric barrier discharge (DBD) plasma reactors with different bottom shape (concave vs. plane), by using the planar laser induced fluorescence technique to visualize the process dynamics. Rhodamine B was employed as the tracer dye, which was gradually decomposed by the combined effect of the chemically active radicals (OH, O, H₂O₂, etc.) as well as the intense UV radiation in the DBD plasma process. The results showed that the DBD plasma filaments induced certain fluctuation on the Rhodamine B liquid layer, which accordingly intensified the mass transfer to a large extent thus accelerated the oxidation process. The comparison of the measured concentration fields in the two DBD plasma reactors illustrated that the DBD reactor #1 with concave bottom showed higher oxidation efficiency than the DBD reactor #2 with plane bottom. Additionally, the experiments demonstrated that the oxidation efficiency in the DBD plasma water treatment was much better than that in the reactor with pure oxidation by ozone gas, which can be further improved by injecting the additional oxygen gas bubbles into the liquid phase in the plasma reactor.     

Enhancement of Sophorolipid Production of Wickerhamiella domercqiae var. sophorolipid CGMCC 1576 by Low-Energy Ion Beam Implantation

To meet the increasing demands of sophorolipids as biosurfactants and bioactive compounds, it is necessary to obtain higher and more specific sophorolipid-producing strains. One sophorolipid-producing strain, Wickerhamiella domercqiae var. sophorolipid CGMCC 1576 (Y_2A), was mutated by low-energy nitrogen ion beam implantation. Eighteen mutants produced 20?% more sophorolipids than the wild strain, and one mutant, N3-18, produced the highest yield of sophorolipids, 104?g/l, in a shaking flask, which increased by 84.71?% than the wild strain, and further elevated to 135?g/l in a 5-l bioreactor. High performance liquid chromatography analysis showed that the composition of every sophorolipid mixture from different strains was similar, while the contents of most components from mutants were higher than that from the wild strain. Two mutants, N1-32 and N3-18, produced more acidic sophorolipid components; three lactonic sophorolipid molecules with good anticancer activities were greatly enhanced in several mutants, especially monoacetylated lactonic sophorolipid with a C18 monounsaturated fatty acid, which were enhanced by 153 and 211?% in strains N1-32 and N3-18. Low-energy nitrogen ion beam implantation was efficient for obtaining a variety of high and specific sophorolipid-producing mutants to be applied in food, cosmetic, environmental, and pharmaceutical sectors.     

Computer‐aided prediction of toxicity with substructure pattern and random forest

Toxicity of chemicals induced by different factors is an important consideration, especially during the drug research and development process. Thus, there is urgent need to develop computationally effective models that can predict the toxicity or adverse effects of chemicals for a specific class of chemicals. In this study, random forest (RF) was used to classify five toxicity data sets from Distributed Structure‐Searchable Toxicity database network, using substructure fingerprints calculated directly from simple molecular structure. Three model validation approaches, out‐of‐bag validation incorporated in RF, fivefold cross‐validation, and an independent validation set, were used for assessing the prediction capability of our models. The chemical space analysis of data sets was explored by multidimensional scaling plots, and outlying molecules were also detected by the proximity measure in RF. At the same time, the important substructure fingerprints, recognized by the RF technique, gave some insights into the structure features related to toxicity of chemicals. The results obtained showed that these in silico classification models with substructure patterns and RF are applicable for potential toxicity prediction of chemical compounds. Copyright © 2012 John Wiley & Sons, Ltd.     

风浪因素对海洋波导雷达回波作用机理的研究

采用文氏谱模型描述近海海洋动力环境海面的粗糙特征, 并运用海浪谱理论得到风速和均方根高度偏差的关系. 进而应用修正的离散混合傅里叶变换方法和改进的雷达散射系数模型分别计算了电磁波传输损耗和雷达散射系数. 在此基础上, 通过数值计算分析了风浪因素对海洋波导环境雷达回波功率值的影响. 结果表明, 风浪因素对不同观测高度处的传输损耗的影响均不大; 风浪因素对雷达回波功率有显著影响, 并且相对于传输损耗, 雷达散射系数项受风浪因素影响较大因而导致较大的雷达回波功率的变化.