低温制备≥99.5%多晶氧化铝陶瓷

本文通过引入稀土氧化物Y2O3、Tm2O3为烧结助剂低温制备了氧化铝含量大于99.5;的多晶氧化铝陶瓷.实验表明:稀土氧化物的加入能够明显降低99.5;多晶氧化铝陶瓷的烧结温度,提高致密度.Y2O3、Tm2O3混合烧结助剂与单一稀土氧化物的烧结助剂相比能够明显抑制晶粒的生长,促进晶粒的均匀发育.当Y2O3+Tm2O3的含量为0.3;质量分数时,99.5;多晶氧化铝陶瓷的相对密度可达99.2;理论密度,抗弯强度为533MPa,显微硬度为17.2GPa.陶瓷断裂主要以穿晶断裂为主.     

Fe3+对KDP晶体光学质量的影响

金属离子Fe3+对KDP晶体的生长和光学性质有明显影响.本文在前期研究的基础上[1]系统考察了该杂质离子对KDP晶体光学质量的影响.实验结果表明,三价金属离子Fe3+会降低KDP晶体的透光率,同时对晶体均匀性和光损伤阈值也有明显影响.光损伤阈值降低的主要原因在于杂质诱发缺陷导致的电子崩电离、多光子电离(尤其是双光子电离)等过程的发生.     

用化学溶液方法在Ni-5at%W基底上制备La2Zr2O7过渡层的研究

La2Zr2O7(LZO)过渡层以其独特的物理化学性质越来越受到人们的关注。本文以乙酰丙酮镧和乙酰丙酮锆为前驱盐,丙酸为溶剂配置前驱液,用化学溶液方法(CSD)在具有立方织构的Ni-5at%W基底上制备了LZO过渡层薄膜。研究了前驱液成分、性质以及退火温度对LZO成相以及取向的影响。用常规XRD和X射线四环衍射仪分析了LZO薄膜的相成分和织构。结果显示,在1050℃下退火可以获得强立方织构的LZO薄膜,其中(222)峰的Phi扫描半高宽值为8.95°;(400)峰的Chi扫描半高宽值为6.8°。用高分辨扫描电子显微镜(FE-SEM)观察到LZO薄膜表面均匀致密,没有裂纹和空洞。     

退火温度对6H-SiC衬底上ZnO薄膜发光性质的影响

采用溶胶-凝胶方法,在6H-SiC衬底上制备ZnO薄膜.X射线衍射结果表明薄膜是c轴取向的,具有六方纤锌矿多晶结构.研究了退火温度对ZnO薄膜发光特性的影响.发现在650℃退火温度下,观察到近带边紫外发射和可见光发射并且紫外发光强度大于可见光发射.随着退火温度的提高,紫外峰强度减弱直至消失,而绿光发射强度先增加而后降低.对退火温度引起ZnO薄膜发光性质改变的机制进行了探讨.     

Learning size-adaptive molecular substructures for explainable drug–drug interaction prediction by substructure-aware graph neural network

Drug–drug interactions (DDIs) can trigger unexpected pharmacological effects on the body, and the causal mechanisms are often unknown. Graph neural networks (GNNs) have been developed to better understand DDIs. However, identifying key substructures that contribute most to the DDI prediction is a challenge for GNNs. In this study, we presented a substructure-aware graph neural network, a message passing neural network equipped with a novel substructure attention mechanism and a substructure–substructure interaction module (SSIM) for DDI prediction (SA-DDI). Specifically, the substructure attention was designed to capture size- and shape-adaptive substructures based on the chemical intuition that the sizes and shapes are often irregular for functional groups in molecules. DDIs are fundamentally caused by chemical substructure interactions. Thus, the SSIM was used to model the substructure–substructure interactions by highlighting important substructures while de-emphasizing the minor ones for DDI prediction. We evaluated our approach in two real-world datasets and compared the proposed method with the state-of-the-art DDI prediction models. The SA-DDI surpassed other approaches on the two datasets. Moreover, the visual interpretation results showed that the SA-DDI was sensitive to the structure information of drugs and was able to detect the key substructures for DDIs. These advantages demonstrated that the proposed method improved the generalization and interpretation capability of DDI prediction modeling.

SA-DDI is designed to learn size-adaptive molecular substructures for drug–drug interaction prediction and can provide explanations that are consistent with pharmacologists.     

Tailoring Pore Structure and Morphologies in Covalent Organic Frameworks for Xe/Kr Capture and Separation

As a rising star among porous solid materials, covalent organic frameworks(COFs) with excellent properties including but not limit to facilely controllable structure, high porosity, and multi-chemical functionality represent significant potential for efficient ¹²⁷Xe/⁸⁵Kr capture and separation. In this study, through tuning the length of the organic ligands, two-dimensional(2D) COF mate-rials with identical connection group but different pore properties, denoted as ATFG-COF and TpPa-COF with AA-stacking model and TpBD-COF with AB-stacking model were synthesized and tested for Kr and Xe adsorption for the first time. Adsorption measurements indicate that the narrower pore apertures and higher porosity are conducive for COF materials to capture Xe and Kr. Furthermore, the Henry's constant, isosteric heat of adsorption(Q_st), and ideal adsorbed solution theory(IAST) selectivity of ATFG-COF, the pore size of which is closest to the kinetic diameter of the Xe atom(0.41 nm) among 2D COF materials, were carried out based on the single component sorption isotherms. The results illustrate that the high isosteric heat values of Xe/Kr adsorption on ATFG-COF are 25 and 16 kJ/mol at room temperature, respectively. Henry's law predicts that the selectivity factor of Xe to Kr is 6.07, consistent with the adsorption selectivity(ca. 6) calculated based on the IAST.     

Joint Detection of Community and Structural Hole Spanner of Networks in Hyperbolic Space

Community detection and structural hole spanner (the node bridging different communities) identification, revealing the mesoscopic and microscopic structural properties of complex networks, have drawn much attention in recent years. As the determinant of mesoscopic structure, communities and structural hole spanners discover the clustering and hierarchy of networks, which has a key impact on transmission phenomena such as epidemic transmission, information diffusion, etc. However, most existing studies address the two tasks independently, which ignores the structural correlation between mesoscale and microscale and suffers from high computational costs. In this article, we propose an algorithm for simultaneously detecting communities and structural hole spanners via hyperbolic embedding (SDHE). Specifically, we first embed networks into a hyperbolic plane, in which, the angular distribution of the nodes reveals community structures of the embedded network. Then, we analyze the critical gap to detect communities and the angular region where structural hole spanners may exist. Finally, we identify structural hole spanners via two-step connectivity. Experimental results on synthetic networks and real networks demonstrate the effectiveness of our proposed algorithm compared with several state-of-the-art methods.     

在役老旧拱桥的极限承载力分析

在役老旧拱桥的承载力是人们关心的热点问题之一,某些桥梁随着使用年限的不断增加,拱肋以及其他结构部件变形甚至破坏,其承载能力削弱问题会变得尤为突出．以宁波市灵桥为例详细分析了其极限承载力,分析过程中考虑了材料和几何双重非线性,以及涉及到灵桥由于战争、船体碰撞、行车事故和其他意外事故引起的拱肋变形和扭曲情况．计算结果表明：拱肋面外的初始变形极大地削弱了灵桥的极限承载能力;要准确评估该桥的极限承载能力,必须考虑材料非线性和几何非线性的影响．     

呋喃唑酮在凡纳滨对虾组织中代谢动力学研究

运用液相色谱-串联质谱法研究了呋喃唑酮药饵多次给药后在凡纳滨对虾体内的药物代谢动力学.研究结果表明：呋喃唑酮代谢物在血淋巴、肝胰脏、肌肉组织中的代谢过程均符合二室模型,其动力学方程分别为C血液=414.107×e^-0.092t＋124.451×e^-0.005t,C肝胰腺=1625.563×e^-0.019t＋125.700,C肌肉=120.434×e^-0.019t＋71.579×e^-0.001t.凡纳滨对虾血淋巴和肝胰腺中呋喃唑酮代谢物浓度在4h达到高峰,肌肉中药物浓度在2h达到最大值;最高峰时血淋巴、肝胰腺和肌肉中药物浓度平均为570.6μg·L^-1、1948.6μg·kg-1和210.0μg·kg-1.在血淋巴、肝胰腺和肌肉组织中呋喃唑酮代谢物浓度的吸收半衰期（t1/2α）分别为7.497h、36.206h和36.484h,消除半衰期（t1/2β）分别为132.525 h、1 000 479.217 h和505.637 h,总表观分布容积（V1/F）分别为55.775 L·kg^-1、17.16 L·kg^-1和161.574L·kg^-1.说明给药后呋喃唑酮代谢物在凡纳滨对虾体内消除缓慢,残留严重,尤其以肝胰脏残留最为明显.     

基于NPP-VIIRS夜间灯光数据的山西省GDP空间化模拟

选取山西省为研究对象,以美国国家极轨合作仪件-可见红外成像辐射计套件（NPP-VIIRS）夜间灯光数据、GDP统计数据等为数据源,构建GDP空间化拟合模型,建立山西省GDP密度图,据此研究山西省经济的空间差异性。通过对NPP-VIIRS夜间灯光数据的空间化处理,提取灯光指数,并将其与GDP进行回归拟合,建立最佳回归模型,得到GDP密度拟合图;利用县级GDP数据进行线性纠正,从而提高GDP的模拟精度。结果表明：（1）NPP-VIIRS夜间灯光数据与GDP的相关性较高,可用于山西省GDP模拟;（2）与GDP分区建模相比,GDP整体建模的精度更高;（3）山西省GDP的空间分布整体呈由城市中心逐渐向周边辐射的特点,构成GDP过渡带。