Chemical durability and surface alteration of lanthanide zirconates (A2Zr2O7: A = La-Yb)

Chemical durability of lanthanide zirconates (A₂Zr₂O₇) (A = La-Yb) under near-field environments is important for evaluating their application as potential nuclear waste forms. In this work, A₂Zr₂O₇ (A = La-Yb) are synthesized by spark plasma sintering with controlled microstructure and their chemical durability are evaluated in a nitric acid solution (pH = 1). Scanning transmission electron microscopy analysis reveals an amorphous passivation film either enriched with Zr or lanthanide. The complex chemistry of the passivation films can be correlated with a transition in corrosion mechanisms from a preferential release of lanthanide in La₂Zr₂O₇ to a preferential release of Zr in Er₂Zr₂O₇ and Yb₂Zr₂O₇. These results suggest a dominant mechanism of incongruent dissolution and surface reorganization for the formation of passivation films. Strong correlations are identified between the leaching rates and cation ionic size, ionic potential, electronegativity differences between A-site cation and Zr, and bonding valence sum of oxygen, suggesting important impacts of structural and bonding characteristics in controlling chemical durability of lanthanide zirconates.     

LCD-SLA 3D printing of BaTiO3 piezoelectric ceramics

Stereolithography-based 3D printing is a promising method to produce complex shapes from piezoceramic materials. In this study, LCD-SLA 3D printing was used to create lead-free piezoceramics based on barium titanate (BaTiO₃, BT). Three types of BT powders (micron, submicron and nanoscale) were tested in LCD-SLA 3D printing, and a technique for the preparation of a ceramic slurry suitable for LCD-SLA printing has been developed. Using TGA-DSC analysis, the thermal debinding parameters to obtain crack-free samples were determined, followed by further sintering and the study of the piezoelectric properties (ε_r = 1965, d₃₃ = 200 pC/N, tan = 1,7 %). The results of the study demonstrate high potential for the production of complex piezoceramic elements that can be used in aviation, in particular, aviation radio equipment; in the marine industry for transceiver modules of hydroacoustic antennas; and in the nuclear industry for pressure control sensors in the steam–water path.     

Rational Design of Potent Inhibitors of a Metallohydrolase Using a Fragment-Based Approach

Metallohydrolases form a large group of enzymes that have fundamental importance in a broad range of biological functions. Among them, the purple acid phosphatases (PAPs) have gained attention due to their crucial role in the acquisition and use of phosphate by plants and also as a promising target for novel treatments of bone-related disorders and cancer. To date, no crystal structure of a mammalian PAP with drug-like molecules bound near the active site is available. Herein, we used a fragment-based design approach using structures of a mammalian PAP in complex with the Maybridge^TM fragment CC063346, the amino acid L-glutamine and the buffer molecule HEPES, as well as various solvent molecules to guide the design of highly potent and efficient mammalian PAP inhibitors. These inhibitors have improved aqueous solubility when compared to the clinically most promising PAP inhibitors available to date. Furthermore, drug-like fragments bound in newly discovered binding sites mapped out additional scaffolds for further inhibitor discovery, as well as scaffolds for the design of inhibitors with novel modes of action.     

温度对核电站传热管阵列声透射特性的影响

为了研究温度分布对于管阵列结构中的声透射特性的影响，以核电站的实际工况为背景，构建了不同的温度场以及周期性变化的非均匀温度场，利用有限元方法进行数值模拟。结果表明：（1）温度分布会改变管阵列声透射频谱的“禁带”宽度以及中心频率位置。在同一介质中，温度变化对频率较高位置的影响大于频率较低的位置。（2）在同样为10℃的温度差下，当水的平均声速为1 653 m·s^-1、饱和水蒸气的平均声速为522.5 m·s^-1时，介质为水时的禁带宽度及中心频率位置变化较大，即声速大的介质的频谱对于温度的变化更敏感。（3）当温度差在10℃以内，在周期性变化的非均匀温度场和与均匀温度场中管阵列声透射特性在第一中心频率23 996.1 Hz之前，两频谱差别很小，在第一禁带之后会出现明显区别。该研究成果对完善核电站应用的声学检测提供了理论基础。     

从蚕的生命到艺术：中国古代生命观的哲学表达

中国考古出土的蚕业实物及蚕的艺术形象比较丰富,蚕的艺术形象如蚕纹、陶蚕蛹、牙雕蚕、玉石蚕、铜蚕、金蚕等,可统称为"蚕的模拟形态"。对蚕的模拟形态的功用,已有的诸多解释都有待完善。研究表明,蚕的模拟形态或艺术形象表达的功用或为饰品,或为装饰图案,或有待进一步考究。但无论哪种功用,用"蚕"这一形象都蕴含了特有的用意。通过对中国古代生命观的考察,文章认为蚕的艺术形象折射出相应的中国古代哲学生命观,即中国古人追求的死而复生、生生不息、羽化成仙、长乐无极等观念。     

基于形态审美的产品基因网络造型研究

目的 利用产品形态审美基因网络，对台灯外轮廓曲线的相关性进行综合分析，析出产品优化与创新设计的关键要素。方法 以三次贝塞尔曲线对台灯的外轮廓曲线进行基因编码，规律性调整控制点的坐标生成新曲线形态，进行曲线视觉力感知识别，挖掘曲线间的相关性;以曲线基因为节点，相关性为边构建产品形态审美基因网络，并对网络进行拓扑分析，析出关键设计节点辅助设计者进行产品设计。结果 运用产品形态基因网络的理论找到原型设计的关键性节点，并进行设计优化，使产品造型设计更符合消费者的审美习惯和偏好。结论 通过对台灯外轮廓线的案例实践，证实了产品形态基因网络在产品细节优化和造型创新设计方面具有实用性和可靠性，能够辅助设计者找到关键设计节点并协调设计的基因集团。     

Noncentrosymmetric Tetrel Pnictides RuSi4P4 and IrSi3P3: Nonlinear Optical Materials with Outstanding Laser Damage Threshold

Noncentrosymmetric (NCS) tetrel pnictides have recently generated interest as nonlinear optical (NLO) materials due to their second harmonic generation (SHG) activity and large laser damage threshold (LDT). Herein nonmetal-rich silicon phosphides RuSi₄P₄ and IrSi₃P₃ are synthesized and characterized. Their crystal structures are reinvestigated using single crystal X-ray diffraction and ²⁹Si and ³¹P magic angle spinning NMR. In agreement with previous report RuSi₄P₄ crystallizes in NCS space group P1, while IrSi₃P₃ is found to crystallize in NCS space group Cm, in contrast with the previously reported space group C2. A combination of DFT calculations and diffuse reflectance measurements reveals RuSi₄P₄ and IrSi₃P₃ to be wide bandgap (E_g) semiconductors, E_g = 1.9 and 1.8 eV, respectively. RuSi₄P₄ and IrSi₃P₃ outperform the current state-of-the-art infrared SHG material, AgGaS₂, both in SHG activity and laser inducer damage threshold. Due to the combination of high thermal stabilities (up to 1373 K), wide bandgaps (≈2 eV), NCS crystal structures, strong SHG responses, and large LDT values, RuSi₄P₄ and IrSi₃P₃ are promising candidates for longer wavelength NLO materials.     

Influence of α′‐/α‐crystal polymorphism on properties of poly(l‐lactic acid)

Poly(l ‐lactic acid) (PLLA) is a biodegradable and biocompatible thermoplastic polyester produced from renewable sources, widely used for biomedical devices, in food packaging and in agriculture. It is a semicrystalline polymer, and as such its properties are strongly affected by the developed semicrystalline morphology. As a function of the crystallization temperature, PLLA can form different crystal modifications, namely α′‐crystals below about 120 °C and α‐crystals at higher temperatures. The α′ modification is therefore of special importance as it may be the preferred polymorph developing at processing‐relevant conditions. It is a metastable modification which typically transforms into the more stable α‐crystals on annealing at elevated temperature. The structure, kinetics of formation and thermodynamics of α′‐ and α‐crystals of PLLA are reviewed in this contribution, together with the effect of α′‐/α‐crystal polymorphism on the properties of PLLA. © 2018 Society of Chemical Industry     

KDP/DKDP倍频晶体主截面定位方法

KDP/DKDP倍频晶体是惯性约束聚变系统中的关键元件,其主截面方向与晶体相位匹配角、晶体吸收系数紧密相关。为了实现KDP/DKDP倍频晶体主截面方向的高精度定位,本文提出一种光强测量间接定位方法。通过激光器结合稳功率仪及半波片输出稳定线偏振光,同时旋转相互正交的起偏器与检偏器可获得晶体的最佳消光位置即为主截面方向。推导了该测量系统光强的琼斯矩阵模型,给出了光强与起偏器、检偏器角度间的关系表达式。采用最小二乘方法拟合经过起偏器、倍频晶体及检偏器的光强变化曲线,从而可精确定位倍频晶体主截面的方向。通过计算机仿真模拟和实验验证了该方法的正确性和可行性。实验表明,该方法定位的重复测量精度优于0.02°,满足惯性约束聚变系统中KDP/DKDP倍频晶体主截面的定位控制精度要求。