Electroplating Cobalt Films on Silicon Nanostructures for Sensing Molecules

In this study, we electroplated Co and Cu on nano-spiked silicon substrates that were treated with femtosecond laser irradiations. With energy-dispersive X-ray (EDX) analysis by a scanning electron microscope (SEM), it was found that both Co and Cu are primarily coated on the spike surfaces without changing the morphology of the nanospikes. We also found that nanoscale bridges were formed, connecting the Co-coated silicon spikes. The formation of these bridges was studied and optimized through a series of time-controlled electroplating and oxidizing processes. The bridges are related to the oxidation of Co in the air. When it is irradiated with visible light, this special structure has shown a capability of interactions with carbon monoxide and carbon dioxide molecules. The electroplated cobalt may be used for gas sensors.     

Defect engineering for high-selection-performance of NO reduction to NH3 over CeO2（111） surface: A DFT study

To reduce the greenhouse effect caused by the surgery of nitrogen-oxides concentration in the atmosphere and develop a future energy carrier of renewables, it is very critical to develop more efficient,controllable, and highly sensitive catalytic materials. In our work, we proposed that nitric oxide（NO）, as a supplement to N₂ for the synthesis of ammonia, which is equipped with a lower barrier. And the study highlighted the potential of CeO₂（111） nanosheets with La doping a...     

内变量和伪弹性的热力学模型

在固体相变中经常出现滞后,需要内变量以描述滞后现象。对记忆合金单晶拉伸实验,所需内变量是奥氏体和马氏体区域的界面数。本文首先讨论有关的实验结果,然后给出以此内变量为基础的热力学模型。     

MARLOWE-固体中两体碰撞的模拟计算程序及其应用

MARLOWE是一个基于两体碰撞近似模拟各类结构的固体中原子级联过程的通用计算机程序。本文简单介绍了该程序的理论基础、所采用的近似、特点及其适用的范围。文中还概述了我们用这一程序研究的部分物理工作。     

Solubility and optical activity of Bi12SiO20 crystals

In this paper the solubility and optical activity of Bi₁₂SiO₂₀ (BSO) single crystals grown in aqueous NaOH under hydrothermal conditions were reported. BSO was found to have a positive solubility coefficient from 350 to 400 °C in 0.5–3 M NaOH, as well as a positive dependence on mineralizer concentration. The reason why additional SiO₂ should be introduced in the mineralizer to grow high quality BSO was analyzed. High quality and colorless BSO crystals were grown using 4 M NaOH as a mineralizer and additional 3 wt% SiO₂ introduced in the mineralizer. Results showed that the optical activity of hydrothermal colorless BSO was superior to that of BSO grown by the Czochralski (Cz) method.     

New Quinoxaline-Based Blue Emitters:Molecular Structures,Aggregation-Induced Enhanced Emission Characteristics and OLED Application

Three new deep blue light emitters,bearing quinoxaline with different substituents(biphenyl/pyrene)at the 1-or 2-position,were synthesized by a Pd-catalysed cou...     

13 nm窄带Si/Mo/C多层膜反射镜

基于多层膜准单色覆盖50~1500 eV能谱的多能点发射光谱测量系统可获得聚龙一号装置Z-pinch等离子体X射线源的能谱结构和总能量等信息。考虑装置的条件,在13 nm处的多层膜需要工作在掠入射角60。常规的Mo/Si多层膜尽管反射率最高,但其带宽较大,不能满足多层膜准单色的要求。因此提出将Mo和C共同作为多层膜的吸收层材料与Si组成Si/Mo/C多层膜,可使反射率降低较小而带宽明显减小。采用磁控溅射方法制备了Si/Mo/C多层膜,其掠入射X射线反射测量表面多层膜的结构清晰完整,同步辐射工作条件下反射率测量,得到Si/Mo/C多层膜在13 nm处和掠入射角60时的反射率为56.5%,带宽为0.49 nm（3.7 eV）。     

JMCT程序临界安全基准校验计算与分析

JMCT程序是北京计算数学与应用物理研究所自主开发的蒙特卡罗方法粒子输运计算程序。从国际临界安全实验数据库中选取棒栅类、U系、Pu系、233U系实验方案对JMCT程序进行验证,验证涵盖了常见裂变元素（如U,Pu等）从低富集度到高富集度的快、热能区,同时也包含了常见的中子毒物以及反射层材料。将JMCT程序的计算结果与基准实验值进行对比,并且与MCNP,MONK程序的计算结果进行了比较。结果表明,在检验的范围内,JMCT程序具有与国际通用蒙特卡罗方法粒子输运程序一样良好的计算精度。     

Experimental simulation of capillary effect on rough flat surfaces

The movement of the liquid column inside the slit was utilized to experimentally simulate the character-istics of the capillary force per unit length for differ...     

基于PPARα激动剂的融合药效团模型的构建及评价

Pharmacophore is a commonly used method for molecular simulation, including ligand-based pharmacophore (LBP) and structure-based pharmacophore (SBP). LBP can be utilized to identify active compounds usual with lower accuracy, and SBP is able to use for distinguishing active compounds from inactive compounds with frequently higher missing rates. Merged pharmacophore (MP) is presented to integrate advantages and avoid shortcomings of LBP and SBP. In this work, LBP and SBP models were constructed for the study of peroxisome proliferator receptor-alpha (PPARα) agonists. According to the comparison of the two types of pharmacophore models, mainly and secondarily pharmacological features were identified. The weight and tolerance values of these pharmacological features were adjusted to construct MP models by single-factor explorations and orthogonal experimental design based on SBP model. Then, the reliability and screening efficiency of the best MP model were validated by three databases. The best MP model was utilized to compute PPARα activity of compounds from traditional Chinese medicine. The screening efficiency of MP model outperformed individual LBP or SBP model for PPARα agonists, and was similar to combinatorial screening of LBP and SBP. However, MP model might have an advantage over the combination of LBP and SBP in evaluating the activity of compounds and avoiding the inconsistent prediction of LBP and SBP, which would be beneficial to guide drug design and optimization.