First-Principle Calculations of the Adsorption, Dissociation and Diffusion of Hydrogen on the Mg(0001) Surface

First-principle pseudopotential plane wave calculations and the Nudged Elastic Band method based on density functional theory (DFT) have been used in this article to study the dissociation of molecular hydrogen on a Mg(0001) surface and the subsequent diffusion of atomic hydrogen into the magnesium substrate. First, the dissociation pathway of H2 and the relative barrier were investigated. It was shown that physical adsorption rather than chemisorption of molecular hydrogen was observed in the calculation of the dissociation process of molecular hydrogen. Also, the diffusion process of atomic hydrogen on Mg(0001) was presented. The surface effect, which affected the diffusion of hydrogen obviously, was observed. Finally, comparing the values of the activation energies for the steps of dissociation, diffusion, and desorption, our calculation further showed that the dissociation of H2 and the desorption of hydride were the rate-limiting steps.     

Medium Optimization Based on Statistical Methodologies for Pristinamycins Production by <Emphasis Type="Italic">Streptomyces pristinaespiralis</Emphasis>

The optimization of nutrient levels for the production of pristinamycins by Streptomyces pristinaespiralis CGMCC 0957 in submerged fermentation was carried out using the statistical methodologies based on the Plackett–Burman design, the steepest ascent method, and the central composite design (CCD). First, the Plackett–Burman design was applied to evaluate the influence of related nutrients in the medium. Soluble starch and MgSO₄·7H₂O were then identified as the most significant nutrients with a confidence level of 99%. Subsequently, the concentrations of the two nutrients were further optimized using response surface methodology of CCD, together with the steepest ascent method. Accordingly, a second-order polynomial regression model was finally fitted to the experimental data. By solving the regression equation from the model and analyzing the response surface, the optimal levels for soluble starch and MgSO₄·7H₂O were determined as 20.95 and 5.67g/L, respectively. Under the optimized medium, the yield of pristinamycins in the shake flask and 5-L bioreactor could reach 1.30 and 1.01g/L, respectively, which is the highest yield reported in literature to date.     

Mesoporous materials for drug delivery

Research on mesoporous materials for biomedical purposes has experienced an outstanding increase during recent years. Since 2001, when MCM-41 was first proposed as drug-delivery system, silica-based materials, such as SBA-15 or MCM-48, and some metal-organic frameworks have been discussed as drug carriers and controlled-release systems. Mesoporous materials are intended for both systemic-delivery systems and implantable local-delivery devices. The latter application provides very promising possibilities in the field of bone-tissue repair because of the excellent behavior of these materials as bioceramics. This Minireview deals with the advances in this field by the control of the textural parameters, surface functionalization, and the synthesis of sophisticated stimuli-response systems.     

Dynamic Behavior of Surfactants in Solution

Adsorption of various surfactants at the gas liquid interface is studied with equilibrium and dynamic surface tension measurements. The Wilhelmey plate method and maximum bubble pressure method are used for this study. Dynamic surface tension of solutions of different surfactants, sodium lauryl sulfate (SLS), polyoxyethylene glycol 4‐tert‐octyl phenyl ether (Triton X 100), poly‐oxyethylene(20) cetyl ether (Brij 58), and tetraethylene glycol mono‐n‐dodecyl ether (Brij 30), is measured at different concentrations. Adsorption of different surfactants is compared on the basis of equilibrium and dynamic behavior. Effectiveness and efficiency of different surfactants is found from equilibrium surface tension measurement. A new parameter is defined to quantify the dynamic behavior of adsorption, which gives the concentration of surfactant needed to reduce surface tension to half of its maximum reduction within a defined time available for adsorption. The dynamics of surfactant solution is quantified by using this parameter.     

Toll-like receptors for pathogen detection in water: challenges and benefits

The need for effective and efficient methods for pathogen detection in water is as serious as ever due to the health risk posed to human population by the consumption of pathogen-contaminated water. One of the important research streams which have been focused on by researchers for development of novel techniques for this purpose is biosensor technologies. Using different bio-recognition elements and transduction methodologies, biosensors have the potential to detect their analyte of interest in a fast and highly specific manner. Different pathogenic agents can be recognised by toll-like receptors (TLRs). The innate immune system of higher organisms employs TLRs for triggering intracellular signalling and induction of the expression of immune response genes. In this report, we explore the challenges associated with employing TLRs for pathogen detection in water samples. Although methods using TLR expressing cells also have been discussed, the focus of this review is on using TLR proteins as the bio-recognition elements in biosensors.     

粗糙表面分维计算的立方体覆盖法

针对三角形棱柱表面积法和投影覆盖法在计算粗糙表面分形维数中存在的问题,提出了计算粗糙表面分维的立方体覆盖法,对计算结果进行了对比分析,并进一步对表面分维计算中的有关理论问题进行了分析,发现立方体覆盖法作为一种几何意义上的覆盖法,并计算结果比三角形棱柱表面积法和投影覆盖法更接近实际。     

不同年龄段天然牙的摩擦磨损行为研究

采用往复滑动摩擦磨损试验台考察了不同年龄段的天然牙同钛合金配副时的摩擦学性能.结果表明:天然牙的摩擦磨损行为同年龄密切相关,早期和中期恒牙的摩擦磨损行为相似,磨损表面主要呈现轻微擦伤迹象,中期恒牙的抗磨性能最佳;乳牙及晚期恒牙的摩擦系数变化波动较大,抗磨性能不佳,磨损表面主要呈现严重犁削和剥落特征.     

三例基于5-(二甲基氨基)间苯二甲酸的锌(Ⅱ)/铜(Ⅱ)配合物的合成、晶体结构、Hirshfeld表面分析和荧光性质

利用配体 5-(二甲基氨基)间苯二甲酸(H₂dia)和咪唑(mdz)分别与锌(Ⅱ)和铜(Ⅱ)金属盐反应,制备了 3 例过渡金属配合物[Zn(dia)(mdz)₂]·2H₂O (1)、[Cu(dia)(mdz)₂(DMF)] (2)和[Cu(dia)(mdz)₂]·H₂O (3)。利用单晶 X射线衍射、元素分析、红外光谱、热重和Hirshfeld表面分析对其进行了结构表征。结果表明配合物1和2为一维线状链,1中每个四配位的Zn(Ⅱ)处于变形四面体中心,2中Cu(Ⅱ)中心拥有五配位的三角双锥几何构型。改变合成溶剂条件得到锯齿形一维链状配合物3,其四配位Cu(Ⅱ)中心展现出对称平面四边形构型。上述结果说明,金属离子几何构型以及合成溶剂可能对配合物结构具有重要影响。丰富的分子间氢键帮助3例配合物形成稳定的三维超分子结构。热重分析表明,3例配合物均具有良好的热稳定性。固体荧光分析表明配合物1具有较强荧光性,而配合物2和3荧光强度均远低于配体。     

基于VOF方法的带相变的自由界面的计算

对于气液自由界面上存在相变(蒸发、沸腾或凝结)的情况,由于此时不仅物性分布是不连续的,速度场也发生了不连续,这无论对于捕捉或追踪自由界面的算法本身还是流场的求解都带来了一定的困难.本文提出一种基于VOF方法的计算带相变的自由界面的算法,对这种情况下的关键问题一速度场的不连续性给出了解决方法.并用编制的二维程序计算了水平壁面上的膜态沸腾,并将计算结果与理论公式进行了比较.     

H2S和H2S+的振动光谱和电子能谱计算

本文基于MOLPRO软件包使用从头算方法计算了星际分子H₂S及其阳离子H₂S⁺的势能面及光电子能谱.首先,在(U)CCSD/cc-pVQZ理论水平下获取了H₂S沿法线坐标展开的势能面,势能面直观描述了不同振动模式耦合对分子能量变化的影响,S-H键的非对称伸缩振动和面内弯曲振动共同作用使得系统势能变化范围明显变大.振动多组态相互作用方法被用来计算非谐振动频率和振动光谱,计算结果显示,倍频和组合频之间出现了强烈的费米共振,使得相应波段处的红外强度显著增强.最后,使用拉曼波函数和收缩不变Krylov子空间方法首次计算了H₂SΧ¹A₁→H₂S⁺ X²B₁的光电子能谱.此项研究有助于进一步理解星际分子的内部结构,并为实验研究及星际观测提供参考.