表面增强拉曼光谱研究自组装单分子层在化学接触和纳米隔绝下的分子振动活性变化(英文)

为确定表面增强拉曼光谱中某些有争议的弱振动模式是来自高阶的影响还是分子基团对称性变化的影响,本文以1,4-苯二硫醇作为探针分子提供了一种实验验证的框架方法.光谱实验显示,观测到的有争议的弱振动模式并不是来自高阶的影响,而是分子基团对称性变化所致.我们的实验框架方法很容易拓展开来,如用于研究其它波长激光激发的类似体系或有机分子搭接的分子结.     

Improvement of multistep WENO scheme and its extension to higher orders of accuracy

This paper presents an efficient procedure for overcoming the deficiency of weighted essentially non‐oscillatory schemes near discontinuities. Through a thorough incorporation of smoothness indicators into the weights definition, up to ninth‐order accurate multistep methods are devised, providing weighted essentially non‐oscillatory schemes with enhanced order of convergence at transition points from smooth regions to a discontinuity, while maintaining stability and the essentially non‐oscillatory behavior. We also provide a detailed analysis of the resolution power and show that the solution enhancements of the new method at smooth regions come from their ability to render smoothness indicators closer to uniformity. The new scheme exhibits similar fidelity as other multistep schemes; however, with superior characteristics in terms of robustness and efficiency, as no logical statements or mapping function is needed. Extensions to higher orders of accuracy present no extra complexity. Numerical solutions of linear advection problems and nonlinear hyperbolic conservation laws are used to demonstrate the scheme's improved behavior for shock‐capturing problems. Copyright © 2016 John Wiley & Sons, Ltd.     

Rivality index neighbourhood algorithm with density and distances weighted schemes for the building of robust QSAR classification models with high reliable applicability domain

The rivality index (RI) is a normalized distance measurement between a molecule and their first nearest neighbours providing a robust prediction of the activity of a molecule based on the known activity of their nearest neighbours. Negative values of the RI describe molecules that would be correctly classified by a statistic algorithm and, vice versa, positive values of this index describe those molecules detected as outliers by the classification algorithms. In this paper, we have described a classification algorithm based on the RI and we have proposed four weighted schemes (kernels) for its calculation based on the measuring of different characteristics of the neighbourhood of molecules for each molecule of the dataset at established values of the threshold of neighbours. The results obtained have demonstrated that the proposed classification algorithm, based on the RI, generates more reliable and robust classification models than many of the more used and well-known machine learning algorithms. These results have been validated and corroborated by using 20 balanced and unbalanced benchmark datasets of different sizes and modelability. The classification models generated provide valuable information about the molecules of the dataset, the applicability domain of the models and the reliability of the predictions.     

广义sine-Gordon方程高精度隐式紧致差分方法

本文研究一类二维非线性的广义sine-Gordon(简称SG)方程的有限差分格式.首先构造三层时间的紧致交替方向隐式差分格式,并用能量分析法证明格式具有二阶时间精度和四阶空间精度.然后应用改进的Richardson外推算法将时间精度提高到四阶.最后,数值算例证实改进后的算法在空间和时间上均达到四阶精度.     

An efficient splitting technique for two‐layer shallow‐water model

We consider the numerical approximation of the weak solutions of the two‐layer shallow‐water equations. The model under consideration is made of two usual one‐layer shallow‐water model coupled by nonconservative products. Because of the nonconservative products of the system, which couple both one‐layer shallow‐water subsystems, the usual numerical methods have to consider the full model. Of course, uncoupled numerical techniques, just involving finite volume schemes for the basic shallow‐water equations, are very attractive since they are very easy to implement and they are costless. Recently, a stable layer splitting technique was introduced [Bouchut and Morales de Luna, M2AN Math Model Numer Anal 42 (2008), 683–698]. In the same spirit, we exhibit new splitting technique, which is proved to be well balanced and non‐negative preserving. The main benefit issuing from the here derived uncoupled method is the ability to correctly approximate the solution of very severe benchmarks. © 2014 Wiley Periodicals, Inc. Numer Methods Partial Differential Eq 31: 1396–1423, 2015     

Size-dependent resonance and buckling behavior of nanoplates with high-order surface stress effects

This work presents a theoretical study of the resonance frequency and buckling load of nanoplates with high-order surface stress model. A classical thin plate theory based on Kirchhoff–Love assumption is implemented with surface effects. Circular and rectangular nanoplates with simply supported end conditions are exemplified. The size-dependent solutions are compared with the simplified solutions based on simple surface stress model, and also on the classical theory of elasticity. We aim to explore the scope of applicability so that the modified continuum mechanics model could serve as a refined approach in the prediction of mechanical behavior of nanoplates.     

荧光寿命的正弦调制测量法及分析

设计并制作了光强调制度和频率可调的发光二极管驱动电路,应用这种激励源激发荧光样品Eu₂L′3·nH₂O(L′=C₄H₄O₄),测量了激发光和Eu3+离子的5D₀—7F₂发射光的波形。实验得到的数据用按照相位法测量荧光寿命的原理用非线性最小平方曲线拟合,得到Eu3+离子激发态5D₀的寿命约为0.680 ms。讨论了光源调制中的高次谐波分量对测量结果的影响以及寿命具有一定分布的多指数衰减体系的测量和处理方式,提出应用傅里叶级数展开处理数据的修正方法,以扩大相位法测量荧光寿命的适用范围,得到更准确的荧光寿命值。     

有耗介质层上多导体传输线的电磁耦合时域分析方法

目前,针对空间电磁场作用有耗介质层上传输线的电磁耦合,仍缺乏有效的数值分析方法.因此,本文提出一种高效的时域混合算法,很好地解决了有耗介质层上传输线电磁耦合建模难的问题.首先,对经典传输线方程进行改进,推导了适用于有耗介质层上多导体传输线电磁耦合分析的修正传输线方程.然后,结合时域有限差分方法和相应插值技术,求解修正传输线方程,获得多导线及其端接负载上的电压和电流响应,并实现空间电磁场辐射与多导线瞬态响应的同步计算.最后,通过相应计算实例的数值模拟,与CST软件的仿真结果进行对比,验证了时域混合算法的正确性和高效性.     

2013年“菲特”台风暴雨数值模拟中微物理方案的对比试验

利用TRMM（热带测雨雷达）搭载的TMI（微波成像仪）反演廓线资料,分析“菲特”台风登陆前、后云团内部水凝物的分布种类,依此选择WRF区域中尺度模式下符合条件的6个云微物理过程参数化方案（Lin,WSM6,Godgce,WDM6,Morrison以及Thompson方案）,模拟2013年10月6~8日的台风过程.从降水落区、强度,水凝物及风场垂直分布,台风路径及强度等方面对预报性能进行对比,结果表明,选用的6个云微物理方案都较好地模拟了浙江暴雨的范围和强度.结合Ts评分,降水量级越大,模拟效果对云微物理方案选择越敏感,其中,Lin方案效果最佳,尤其对极端降水的模拟,其次为WSM6、WDM6及Thompson方案,Morrison和Godgce方案相对较差.结合水凝物平均值廓线分布发现,除WDM6方案外,其他方案对暖雨过程的模拟基本一致,而对冰相过程的模拟6个方案差别较大;同时,各方案对风分量的模拟结果较水凝物廓线差别小,说明对于动力因素模拟不敏感.另外,6个方案对于台风强度的模拟整体偏弱,相较之下,Lin方案较好地模拟了强度变化趋势.