基于Matlab GUI的微观化学反应过程可视化设计

Based on the quasi-classical trajectory (QCT) method and Matlab GUI technology, we developed a program code for visualizing the collision process of the elementary chemical reactions of the a + bc type. The general methodology of QCT, abstraction of dynamical properties of molecular collisions and the making of Graphical User Interface are introduced. The running results of an application to the reaction F + HCl→HF + Cl is also presented. The results showed that this program could vividly demonstrate the behavior and final state of the atom-diatom collision process in animated form. Students can interact with internal MATLAB code through graphical user interface, observe the reactive behavior and final results in real-time from multiple angles, which helps students to understand the complex reaction mechanism and deepen their perceptual impression of the chemical process at a microscopic atomic/molecular level.     

Development of bioorthogonal SERS imaging probe in biological and biomedical applications

Living-cell imaging demands high specificity,sensitivity,and minimal background interference to the targets of interest.However,developing a desirable imaging probe that can possess all the above features is still challenging.The bioorthogonal surface-enhanced Raman scattering(SERS) imaging has been recently emerged through utilizing Raman reporters with characteristic peaks in Raman-silent region of cells(1800-2800 cm~(-1)),which opens a revolutionary avenue for living-cell imaging with multiplexing capability.In this review,we focus on the recent advances in the technology development and the biological and biomedical applications of the living-cell bioorthogonal SERS imaging technique.After introduction of fundamental principles for bioorthogonal tag or label,we present applications for visualization of various intracellular components and environment including proteins,nucleic acids,lipids,pH and hypoxia,even for cancer diagnosis in tissue samples.Then,various bioorthogonal SERS imaging-guided thera py strategies have been discussed such as photothera py and surge ry.In conclusion,this strategy has great potential to be a flexible and robust tool for visualization detection and diseases diagnosis.     

Cu nanoclusters-based ratiometric fluorescence probe for ratiometric and visualization detection of copper ions

Copper is a highly toxic environmental pollutant with bioaccumulative properties. Therefore, sensitive detection of Cu²⁺ is very important to prevent over-ingestion, and visual detection is preferred for practical applications. In this work, we developed a simple and environmental friendly approach to synthesize hyperbranched polyethyleneimine-protected copper nanoclusters (hPEI-Cu NCs) with great stability against extreme pH, high ionic strength, thiols etching and light illumination, which were then conjugated to the surface of silica coated CdSe quantum dots (QDs) to design a ratiometric fluorescence probe. In the presence of different amounts of Cu²⁺ ions, the fluorescence of Cu NCs can be drastically quenched, while the emission from QDs stayed constant to serve as a reference signal and the color of the probe changed from yellow-green to red, resulting in ratiometric and visualization detection of Cu²⁺ ion with high accuracy. The detection limit for Cu²⁺ was estimated to be 8.9 nM, much lower than the allowable level of Cu²⁺ in drinking water (∼20 μM) set by U.S. Environmental Protection Agency. Additionally, this probe can be also applied for the determination of Cu²⁺ ion in complex real water samples.     

ORSIS – News and further developments

The paper deals with the simulation program Off Road Systems Interactive Simulation (ORSIS) which is the w,orldwide leading simulation tool for off road driving of wheeled vehicles. Even though the present state of development allows a very realistic simulation of the man–vehicle–terrain system, there is continuous further improvement in the computer program’s detail. Some of the recent innovations integrated into the program are presented in this paper. These examples were chosen in a way that the scope of the further developments can be demonstrated. They represent three main directions of the work carried out: the refining of the tire–soil-model, the integration of new technologies and subsystems into the vehicle model and the improvement of the man–machine–interface especially in driving simulators.The first part of the paper describes a further development of the tire–soil-model. A significant improvement has been achieved to include the influence of slippery surfaces on traction in combination with the tire tread pattern. Results from finite element method (FEM) as well as real measurements were used to build up an approach, which qualitatively allows the influence of the positive–negative portion of the tire tread and the lug height of the tire tread on traction to be considered. The basic idea is very simple and straightforward. Moreover the calculation costs are very low, so the enhancement does not affect real time operation.In the second part a physical model for the central tire inflation system (CTIS) is presented. With this model it is possible to simulate the complete pneumatic system of a CTIS, including the air compressor with an accumulator, the pressure line and the wheel valves. The components are modelled by their physical parameters, so an adaptation to different existing tire-pressure-control-systems (TPC) can be made. The paper presents a short review of the modelling and a first validation using real measurements. Furthermore the influence of each parameter, e.g. the discharge flow of the compressor on the inflation time, is presented.The third part of the paper describes a further development of the visualization system. The ORSIS OpenGL graphic engine was separated from the main ORSIS simulation and can be run on different PCs controlled via a network. It is therefore possible to build up very cheap multi-channel visualization systems using consumer PCs running under LinuX. The fact that ORSIS itself is running on a normal PC allows the assembly of comparatively cheap driving simulators of a high end simulation quality.     

CARTscans: A Tool for Visualizing Complex Models

We present CARTscans, a graphical tool that displays predicted values across a fourdimensional subspace. We show how these plots are useful for understanding the structure and relationships between variables in a wide variety of models, including (but not limited to) regression trees, ensembles of trees, and linear regressions with varying degrees of interactions. In addition, the common visualization framework allows diverse complex models to be visually compared in a way that illuminates the similarities and differences in the underlying methods, facilitates the choice of a particular model structure, and provides a useful check for implausible predictions of future observations in regions with little or no data.     

Flexible sheet with radiophotoluminescence glass beads for remotely monitoring high beta-surface-contamination

A flexible sheet was made with radiophotoluminescence (RPL) glass beads on an experimental basis for visualization of high beta-surface-contamination. A simple RPL observation system for remote contamination monitoring was constructed with a homemade UV floodlight and a commercially available digital camera with supplementary optical lenses and filters. In preliminary experiments, RPL images were well observed with the digital camera of the present system. Their precise RPL intensity was determined after the correction of nonlinear response of the camera. It was expected from experiments that RPL images of beta-surface-contamination could be quantitatively evaluated through calibration, i.e., the conversion of camera images to dose data on the sheet-type glass dosimeter.     

Flexible isosurfaces: Simplifying and displaying scalar topology using the contour tree

The contour tree is an abstraction of a scalar field that encodes the nesting relationships of isosurfaces. We show how to use the contour tree to represent individual contours of a scalar field, how to simplify both the contour tree and the topology of the scalar field, how to compute and store geometric properties for all possible contours in the contour tree, and how to use the simplified contour tree as an interface for exploratory visualization.     

Holographic visualization of laser-induced plume in pulsed laser welding

High-speed holographic interferometry was applied to the experimental study of a laser-induced plasma plume in pulsed laser welding. We adopted two kinds of holographic interferometers for visualizing and imaging the refractive index distribution of the plume and vaporized metal; a real-time holographic interferometer with a high-speed camera and a double-pulsed holographic interferometer with a dual-reference-beam module. The high-speed photographs of the weld plume were compared with the visualized images by holographic interferometer. The experimental results show the process of generation and propagation of the laser-induced plume and give the feasibility of quantitative measurement of the density distribution of the laser-induced plume and vaporized metal in laser welding.     

Extending the GGobi pipeline from R

This paper describes progress towards developing a platform for rapid prototyping of interactive data visualizations, using R, GGobi, rggobi and RGtk2. GGobi is a software tool for multivariate interactive graphics. At the core of GGobi is a data pipeline that incrementally transforms data through a series of stages into a plot and maps user interaction with the plot back to the data. The GGobi pipeline is extensible and mutable at runtime. The rggobi package, an interface from the R language to GGobi, has been augmented with a low-level interface that supports the customization of interactive data visualizations through the extension and manipulation of the GGobi pipeline. The large size of the GGobi API has motivated the use of the RGtk2 code generation system to create the low-level interface between R and GGobi. The software is demonstrated through an application to interactive network visualization.     

大豆水分含量的高光谱无损检测及可视化研究

采用近红外高光谱成像技术对大豆水分含量进行快速无损检测,实现大豆水分含量可视化。采集了96个不同品种大豆样本在900～2 500 nm的高光谱图像,采用直接干燥法测量每个大豆样品的水分含量。利用系统自带的HSI Analyzer软件提取图像感兴趣区域（ROI）的平均光谱信息,代表样品的光谱信息。利用SPXY算法划分样品校正集和预测集,并保留938～2 215 nm波段范围内的光谱数据。采用移动平滑（moving average）、S-G平滑、基线校正（baseline）、归一化（normalize）、标准正态变量变换（standard normal variate,SNV）、多元散射校正（multiple scattering correction,MSC）、去趋势（detrending）共7种光谱预处理方法,发现Normalize方法处理后的PLSR模型效果较好。为了去除光谱冗余信息,简化预测模型,采用连续投影算法（SPA）、竞争性自适应加权算法（CARS）、无信息消除变量法（UVE）提取特征波长,其中SPA,CARS和UVE三种算法优选出14,16和29个波长,分别占总波长的6.5%,7.4%和13.4%。分别对938～2 215 nm波段光谱和特征波长建立预测模型,并将效果较优的模型与Normalize方法结合。建立的14种预测模型效果相比较,发现SPA算法筛选的特征波长建模预测效果较好,并优选出Normalize-SPA-PCR模型,模型的R２_C和Ｒ２_P值较高,分别为0.974 6和0.977 8,RMSEP和RMSECV值较低,分别为0.238和0.313,模型的稳定性和预测性较好,可以对大豆水分含量进行准确预测。将Normalize-SPA-PCR模型作为大豆水分含量可视化预测模型,计算高光谱图像每个像素点的水分含量,得到灰度图像,对灰度图像进行伪彩色变换,得到大豆水分含量可视化彩色图像。对预测集的24个大豆品种进行可视化处理,发现不同水分含量大豆的可视化图像颜色不同,水分含量变化对应的颜色变化较为明显。结果表明,高光谱成像技术结合化学计量学可以准确快速无损预测大豆水分含量,实现大豆水分含量可视化,为大豆收获、贮藏加工过程中水分含量检测提供了技术支持。