六方氮化硼单层中一种(CN)3VB缺陷的第一性原理计算

二维六方氮化硼(hBN)的点缺陷最近被发现可以实现室温下的单光子发射,而成为近年的研究热点.尽管其具有重要的基础和应用研究意义,hBN中发光缺陷的原子结构起源仍然存在争议.本文采用基于密度泛函理论的第一性原理计算,研究hBN单层中一种B空位附近3个N原子被C替代的缺陷(CN)3VB.在hBN的B空位处,3个N原子各自带一个在平面内的悬挂键及相应的未配对电子,而通过C替换可以消除未配对的电子.系统研究了(CN)3VB缺陷的几何结构、电子结构以及光学性质,结果表明,缺陷可以由一个对称的亚稳态经过原子结构弛豫变成1个非对称的、3个C原子连在一起的基态结构.缺陷的形成在hBN中引入了一些由缺陷悬挂σ键及重构的π键贡献的局域缺陷态.这些缺陷态可以导致能量阈值在2.58 eV附近的可见光内部跃迁.本文的工作有助于进一步理解hBN中点缺陷的构成及光学性质,为实验上探讨发光点缺陷的原子结构起源及其性质提供理论依据.     

Experimental characterization of dynamic behaviour of gelatin-based material using DIC

In this paper, the dynamic response of gelatin-based soft material under impact loading is investigated. The dynamic tests are principally performed by the classical SHPB (Split Hopkinson Pressure Bars) technique. However, due to the very low mechanical impedance of the specimen compared with the Hopkinson bars, the feeble impact forces are measured by highly sensitive piezoelectric polyvinylidene fluoride (PVDF) pressure sensors instead of SHPB measurement system. The PVDF pressure sensors are placed on the interfaces between the specimen and the bars. During the impact test, the non-equilibrium stress state and inhomogeneous strain fields are developed in the specimen; a digital image correlation (DIC) technique is proposed to identify the inhomogeneous displacement fields using high speed photography. A non-parametric approach based on the DIC technique is developed to deduce the transient stress fields in the longitudinal and transverse directions from the displacement fields measured by DIC. The validation of the calculated stress fields is performed by comparing them with the stress measurements from the PVDF pressure sensor at the bottom end of the specimen. Furthermore, stress-strain response is carried out using this approach throughout the specimen. It is clearly shown that the average highest strain rate varies with position in the specimen. This lead to multiple stress-strain relations determined at different strain rates by only one impact test. The significant strain rate sensitivity is observed at the tested rate range from 81/s to 269/s. Under compression loading, the axial stress state is developed as a simple compression only in the central part of the specimen due to the friction at the interfaces between the specimen and the bars. According to the calculated results based on movement of “long waves”, the region of the simple compression stress state in the central part of the specimen is localized. It is observed that the axial stress is much more important than the transverse stress in the central part and this confirms the assumption of uni-axial compression stress state in the specimen.     

Crack growth in medical-grade silicone and polyurethane ether elastomers

One major problem with ball and socket artificial discs is the migration of wear particles to the surrounding tissues. This debris can cause inflammation that can lead to implant loosening. Encapsulating the artificial disc with an elastomer sheath could prevent this problem by retaining the wear particles within the disc. The encapsulation sheath will face millions of tensile cycles during the implant life and, therefore, it must have the ability to withstand large strains without fracture. Using cyclic displacement, crack nucleation was applied on dumbbell specimens and crack growth was applied on rectangular specimens with an initial crack. Both tests were performed on Silex silicone and polyurethane ether elastomer specimens, both with a Shore durometer hardness of 40 shore A. No samples completely failed during the crack nucleation tests after five million cycles. The polyurethane ether elastomer showed a slower rate of crack growth life (421 k cycles to reach 70 mm crack length) than silicone elastomer (221 k cycles to reach the same crack length) in the control group. Accelerated ageing decreased the hardness and the crack growth rate of the polyurethane elastomer but had the opposite effect for the silicone elastomer. Gamma sterilization increased the crack growth rate and did not affect the hardness of the polyurethane elastomer. The hardness and the crack growth rate of the silicone elastomer were increased after gamma sterilization.     

Morphological,rheological, crystalline and mechanical properties of ethylene-vinyl acetate copolymer/linear low-density polyethylene/amphiphilic graphene oxide nanocomposites

Chemical modification of graphene oxide has become a popular method for imparting unique properties to extend its application. Here, we show a simple way to synthesize amphiphilic graphene oxide (AGO) by grafting quaternary ammonium salt onto GO sheets. The AGO sheets not only showed high thermal stability and good dispersion in many polar and non-polar solvents in comparison to GO sheets but also the chemical modification maintained the two-dimensional structure. As a result, the AGO sheets improve the interfacial interaction between ethylene-vinyl acetate copolymer (EVA) and linear low-density polyethylene (LLDPE). Because of the large size of AGO, the location of AGO is very dependent on the mixing strategy. The AGO was dispersed in the EVA phase when AGO was mixed first with EVA and then with LLDPE, whereas it was confined in the LLDPE phase when AGO was mixed first with LLDPE and then with EVA. AGO sheets were found at the interface of LLDPE and EVA when AGO, EVA, and LLDPE were mixed together, suggesting that AGO has a high interfacial interaction with both LLDPE and EVA. These high interfacial interactions lead to high tensile strength, Young's modulus, complex viscosity and crystallization temperature in comparison to the EVA/LLDPE blends without AGO sheets.     

Validation of a Monte Carlo HPGe detector model against irradiated foil gamma-ray spectroscopy measurements

In order to separate and pre-concentrate uranium from aqueous phase, a novel silica-based adsorbent was prepared by impregnating nalidixic acid (HNA) into a macroreticular silica/polymer composite support (SiO₂-P) with a mean diameter of 60 μm. Adsorption behavior of uranium from aqueous solution onto the adsorbent was studied. Experimental results indicated that HNA/SiO₂-P showed strong adsorption for uranium in a wide range of pH from 3.5 to 10.0, and the maximum adsorption capacity was 35.4 mg g⁻¹. In addition, HNA/SiO₂-P exhibited good selectivity for U(VI) and showed weak or bare adsorption affinity to foreign ions. Kinetic and isotherm of uranium adsorption were in accordance with the pseudo-second-order kinetic model and Langmuir isotherm adsorption model, respectively. Moreover, U(VI) sorption was found to be an endothermic reaction and spontaneous under experimental state. The synthesized adsorbent showed an admirable stability at lower pH values in aqueous solution.

     

Br~-掺杂Bi_2WO_6的水热法合成及其可见光催化性能

以Bi(NO_3)_3·5H_2O和Na_2WO_4·2H_2O为主要原料,采用水热法合成了纯相Bi_2WO_6,并对其进行非金属离子Br-掺杂改性。采用XRD、SEM、TEM、XPS、Raman、PL和DRS研究了Br~-掺杂对Bi_2WO_6的物相结构、形貌和可见光催化性能的影响。结果表明,Br-掺杂可有效提高Bi_2WO_6的可见光催化性能,当掺杂量(物质的量百分数)为8%时,溴掺杂Bi_2WO_6的光催化性能最好,可见光照射40 min后,可降解96.73%的罗丹明-B,与未掺杂Bi_2WO_6相比,其降解率提高了36.32%。     

热处理气氛对 TiO2 纳米管阵列薄膜光电催化性能的影响

 采用原位阳极氧化法在 Ti 基底上制备了高度有序的 TiO₂ 纳米管阵列薄膜, 分别在 O₂, 空气, Ar 和 H₂ 气氛中于 500 oC 进行结晶热处理, 考察了热处理气氛对 TiO₂ 纳米管阵列薄膜光电催化降解亚甲基蓝 (MB) 反应性能的影响. 结果表明, 在这些气氛中热处理得到的锐钛矿晶型的纳米管阵列薄膜对 MB 降解满足一级反应, 其速率常数分别为 4.967, 3.127, 1.989 和 1.625 h^-1 (0.5 V). 电化学阻抗分析表明, TiO₂ 纳米管的光电催化性能受控于光生电荷的传递特性. 在 O₂ 中热处理, TiO₂ 纳米管的光吸收及激发性能得以改善, 且电荷传递阻抗降低, 因而其光电催化性能最好.     

不同产地催吐萝芙木中利血平含量的高效液相色谱分析

利用高效液相色谱法测定了广西、云南两地不同产区的催吐萝芙木根茎样本中利血平含量,并与该产区的气候特点进行了对照分析,比较了不同产区催吐萝芙木药用价值,分析了光照对催吐萝芙木药用价值的影响。     

A simple and sensitive fluorescence quenching method for the determination of H(2)O(2) using Rhodamine B and FE(3)O(4) nanocatalyst

In pH 1.99 sodium acetate-HCl buffer solutions at 60 °C, Rhodamine B exhibited a strong fluorescence peak at 584 nm using an excitation wavelength of 548 nm. The fluorescence quenching occurred when Fe₃O₄ nanoparticles catalyzed H₂O₂ oxidation of Rhodamine B. Under the chosen conditions, the fluorescence intensity at 584 nm decreased when the concentration of H₂O₂ increased. The fluorescence quenching intensity is linear with the concentration of H₂O₂ in the range of 10–200 nmol/L. Thus, a new and simple and sensitive nanocatalytic fluorescence method was proposed for the determination of H₂O₂ in synthetic sample, with satisfactory results.     

具有带状系数矩阵的无限维线性规划的解法

研究一类每个约束条件有两个变量且每个变量出现在两个约束条件中的无限维线性规划.引入松弛变量后,得到约束方程组的系数矩阵为无限阶带状矩阵,用它的左逆以及属于零的特征向量可以表示这类问题的最优解.获得目标函数值收敛的一个充分条件.