在对比情境中走进真实的化学科学*——高一化学绪言课教学

绪言课的教学效果对于学生后续学习起着举足轻重的作用,基于对高一化学绪言课教学意蕴的分析,选取了历史与现代、生活与科研、国内与国外等多种情境素材,并设计成对比的教学情境,竭力将学生带进真实的化学科学,引领高中化学学习的方向,打开学生的国际视野,培养学生的家国情怀。并结合问卷调查对本节课教学效果进行了反思。     

COMPUTER-ASSISTED TEACHING REFORM FOR THEORETICAL MECHANICS 1)

本文依照四川大学某理论力学教学班实际教学改革的经验,通过具体举例说明计算机技术在理论力学教学中尚未开发的巨大潜力,减小数学运算使学生重点关注理论力学基本原理,批量求解使学生提前接触实际应用案例,普适性求解使学生深化对处理多变量问题的认识。同时本文还探讨了理论力学教学改革的方向和目的,即把教学重点放在普适的教学方法上,借助计算机求解多刚体、多变量问题,以期有助于理论力学教材更好地适应时代发展。     

Solubility of aminotriethylene glycol functionalized single wall carbon nanotubes: A density functional based tight binding molecular dynamics study

Pristine CNTs are exemplary hydrophobic solutes; properly functionalized CNTs can be seen as hydrophilic ones. The solubility of aminotriethylene glycol (ATG) functionalized single walled carbon nanotubes (fSWCNTs) were examined using density functional based tight binding method. According to the dynamics study, the ATG-fSWCNTs interaction energies (IE) and diffusion coefficients (D) are diameter dependent. As the diameter of the (n,0) tube is incrementally increased, a distinguishable pattern is observed, specifically the IE of the ATG-fSWCNT in water is quite higher for n that is an integral multiple of three (n = 9,12,15) while the D is lower due to its π bonding structures. In general, the metallic ATG functionalized nanotube possess a higher IE and a much lower D in aqueous media. © 2019 Wiley Periodicals, Inc.     

基于计算机视觉技术的茶叶品质随机森林感官评价方法研究

为弥补茶叶品质感官审评存在的缺陷，利用计算机视觉技术对茶叶品质进行快速无损评价研究。以碧螺春绿茶为对象，依据专家感官审评结果，将茶样分成4个等级；采用中值滤波及拉普拉斯算子对茶样图像进行预处理，并提取预处理后的茶样图像的颜色特征和纹理特征以表征茶叶图像的外形特征，利用随机森林算法对茶叶外形特征属性进行重要性排序；筛选出重要性较大的特征及随机森林算法中最优的决策树棵数建立感官评价模型，并与建立的支持向量机(SVM)模型性能相比较。结果表明：色调均值、色调标准差、绿体均值、平均灰度级、饱和度均值、红体均值、饱和度标准差、亮度均值、一致性等9个特征属性的重要性较大，且与感官审评特征描述结果相一致；当采用优选出的9个重要性较大的特征及决策数棵数为500时，建立的模型性能最优，模型总体判别率为95.75%，Kappa系数为0.933，OOB误差为5%，较SVM模型分别提高了3.5%，0.066，优选的9个重要性较大的图像特征与感官审评特征描述相一致。研究表明：利用随机森林方法筛选出对茶叶外形特征属性贡献最大的少数几个特征建立模型，模型性能就能达到很好的识别效果，模型得到简化，同时模型精度和稳定性都高于其他方法。     

Square‐Planar Ruthenium(II) Complexes: Control of Spin State by Pincer Ligand Functionalization

Functionalization of the PNP pincer ligand backbone allows for a comparison of the dialkyl amido, vinyl alkyl amido, and divinyl amido ruthenium(II) pincer complex series [RuCl{N(CH₂CH₂PtBu₂)₂}], [RuCl{N(CHCHPtBu₂)(CH₂CH₂PtBu₂)}], and [RuCl{N(CHCHPtBu₂)₂}], in which the ruthenium(II) ions are in the extremely rare square‐planar coordination geometry. Whereas the dialkylamido complex adopts an electronic singlet (S=0) ground state and energetically low‐lying triplet (S=1) state, the vinyl alkyl amido and the divinyl amido complexes exhibit unusual triplet (S=1) ground states as confirmed by experimental and computational examination. However, essentially non‐magnetic ground states arise for the two intermediate‐spin complexes owing to unusually large zero‐field splitting (D>+200 cm^?1). The change in ground state electronic configuration is attributed to tailored pincer ligand‐to‐metal π‐donation within the PNP ligand series.     

Computational Chemistry to the Rescue: Modern Toolboxes for the Assignment of Complex Molecules by GIAO NMR Calculations

The calculations of NMR properties of molecules using quantum chemical methods have deeply impacted several branches of organic chemistry. They are particularly important in structural or stereochemical assignments of organic compounds, with implications in total synthesis, stereoselective reactions, and natural products chemistry. In studying the evolution of the strategies developed to support (or reject) a structural proposal, it becomes clear that the most effective and accurate ones involve sophisticated procedures to correlate experimental and computational data. Owing to their relatively high mathematical complexity, such calculations (CP3, DP4, ANN‐PRA) are often carried out using additional computational resources provided by the authors (such as applets or Excel files). This Minireview will cover the state‐of‐the‐art of these toolboxes in the assignment of organic molecules, including mathematical definitions, updates, and discussion of relevant examples.     

基于机器视觉的刀具轮廓在线检测方法的研究

超精密单点金刚石车削过程中需要对刀具参数进行检测。基于机器视觉原理,采用新型的机械结构设计了新型刀具在线检测系统。通过垂直放置的两组由同轴远心镜头和CMOS相机组成的光学系统来获取车刀刀尖正面及侧面的图像,再经图像处理系统来获取刀具的轮廓及位置信息,完成对刀具轮廓及位置的在线检测,实验验证可实现测量的重复性定位精度达1μm。在线检测的方式借助了超精密车床自身的高精度和运动机构,可以保证相机焦点和机床主轴之间的相对位置关系,弥补了目前刀具检测系统稳定性差和重复性精度低的不足,提高了加工的整体效率。     

计算机辅助一清片径向展开薄层色谱定性与定量方法初探

径向薄层色谱法（RTLC）是一种将样品呈圆形或环状点样，然后将展开剂从中心向外沿径向输送的薄层色谱方法。在一定的展开距离内，RTLC是一种分离快速、扩散小、不拖尾的高效分离和半制备方法。目前关于RTLC分离的报道较多，但对RTLC定性和定量的报道较少。该文采用自编程方式结合图像处理软件，实现RTLC图像数字化处理，形成RTLC数字化图谱，并对RTLC进行定性与定量方法学验证，建立了一清片RTLC定性与定量方法。辅助计算机技术，对一清片径向展开薄层色谱定性与定量方法进行初探。结果表明，该方法用于RTLC定性的可靠度较好，但用于RTLC的定量，仍有不足之处，这可能与实验环境条件等有关。通过搭载更好的分离和数据采集设备，RTLC会有适合的用武之地。计算机图像处理和自编程方法的结合给了RTLC和其他一些分析相关的技术广阔的发展前景。相信未来在计算机技术的辅助下，薄层色谱技术会迈上一个新的台阶。