多组件学习器实现有机分子沸点的精准预测

沸点(BP)是有机分子液体的基本物理化学量, 也是化学工业生产中的重要参数. 有机分子的沸点由分子结构决定, 呈现复杂的结构-沸点关系, 函数法(Function Method)、基团贡献法(Group Contribution Method)等传统方法无法应对复杂多样有机分子结构的预测, 应用范围狭窄, 预测精度低. 本研究中, 我们利用基于人工神经网络(ANN)和支持向量机(SVM)的多组件学习器实现有机分子沸点的精准预测. 我们构建了基于可解释性描述符的ANN、基于相关性描述符的ANN及基于复合分子指纹的SVM三个异质模型, 并通过包含4550个各种类别的有机分子沸点的数据集进行训练得到了三个异质性学习器, 最后集成三个学习器对有机分子沸点进行预测. 相比于传统方法和此前的定量结构性质关系(QSPR)模型, 多组件模型结合了三种模型的优点, 展现出很好的预测精度和泛化能力以及低的过拟合, 实现了对多种类型有机分子的沸点的有效预测.     

Nickel-Catalyzed Reductive Alkylation of Halogenated Pyridines with Secondary Alkyl Bromides

This article highlights Ni-catalyzed cross-electrophile coupling of halogenated pyridines with secondary alkyl bromides using zinc as the terminal reductant. With this protocol, we have successfully achieved different alkyl-substituted pyridines in moderate to excellent yields.     

Accurate analysis for reflection-peak bandwidths of sampled fiber Bragg gratings without chirp based on multiple-phase-shift technique

Dense comb-like reflective spectrum is available for a sampled fiber Bragg grating (SFBG) by using multiple-phase-shift (MPS) technique. The expressions for the reflection-peak bandwidths of a uniform SFBG based on MPS technique are derived through Fourier transform of the index modulation. The new expressions can be used to accurately calculate the reflection-peak bandwidths as taking the parameters into account, such as the duty cycle and the “AC” index change. The simulation spectrum based on the transfer matrix method agrees well with the theoretical analysis.     

离子自组装合成侧链型偶氮复合物及其聚集形态研究

用溶液聚合法制备了4-乙烯基吡啶与丙烯腈的无规共聚物(P4VP-r-AN), 采用¹H NMR, ¹³C NMR, DSC和FTIR等手段确定了其结构和组成. 粘度法测得其粘均分子量为1.06×10⁴ g/mol, 由其¹H NMR 谱峰面积估算得到4-乙烯基吡啶链段的质量百分含量约为87.1%. 以质子化的4-乙烯基吡啶-丙烯腈无规共聚物(P4VP^＋-r-AN)为模板, 与酸性间胺黄(MY)在水溶液中通过离子自组装, 制备了一种侧链型偶氮复合物(P4VP-r-AN/MY). 用¹H NMR, FT-IR, DSC, UV-Vis, SEM, TEM和HRTEM&EDS(高分辨率透射电镜与X射线能谱联用)等手段研究了该复合物的聚集形态及自组装过程. 研究发现MY通过静电相互作用复合到P4VP^＋-r-AN链上并发生聚集, 使复合物分子链聚集形成尺寸为10～200 nm的球形聚集体. P4VP-r-AN/MY中, MY与P4VP-r-AN的物质的量之比为0.575. HRTEM&EDS测试结果显示P4VP-AN/MY球形聚集体中硫元素的分布接近球形, 与聚集体的形状几乎一致, 表明MY分子在该组装物中主要以球形纳米聚集体的形式存在.     

用显微红外光谱法研究高分子共混物溶液自组织形成的相组成分布

本文制备了ＰＳ／ＰＣ（７／３）和ＰＳ／ＰＭＭＡ（５／５）的四氢呋喃（ＴＨＦ）溶液,通过缓慢蒸发溶剂制得ＰＳ／ＰＣ和ＰＳ／ＰＭＭＡ的共混物薄膜。利用不同的ＦＴＩＲ测试方法检测了制得薄膜中的组成分布。将ＰＳ／ＰＣ薄膜超薄切片,通过显微投射红外方法检测了其纵剖面的组成分布（测试步长为１６μｍ）。结果表明：ＰＳ含量从膜底面到表面缓慢增大呈梯度分布,在膜表面附近急剧增大,即ＰＳ组分在成膜过程中向表面（与空气     

Using polarization properties to enhance performance of chaos synchronization communication between vertical-cavity surface-emitting lasers

Enhanced chaos synchronization communication between vertical-cavity surface-emitting lasers (VCSELs) is investigated numerically, by adopting a polarization communication protocol where one polarization mode is used as the chaotic carrier and the orthogonal polarization mode is used as the disturbed signal. The chaos synchronization quality for the receiver laser (RL) and attacker laser (AL) are analyzed in terms of the cross-correlation coefficient. There are two distinct regions of good synchronization quality in the injection parameters space. In the first region, good synchronization quality can be ensured for both the RL and AL. In the second region, only the RL can realize chaos synchronization. We further discuss the security enhancement by comparing the communication performance between RL and AL for injection parameters within the second region. The results show that successful and robust decoding is only achievable for the RL.     

新固相微萃取—气相色谱法分析大气中芳烃物质

用石墨吸附质棒固相微萃取装置吸附、富集大气芳烃污染物，于气相以谱中解吸并分析。实验表明此法具有无溶剂、快速、简便、灵敏等优点，具有很大的实用性。     

Studies on the synthesis and structural characterization of cyclomercurated ferrocenylimines containing heterocyclic ring

The cyclomercurated ferrocenylimines containing heterocyclic ring can be prepared by the cyclomercuration of acylferrocene, followed by the condensation of the resulting product with the appropriate heterocyclic amine. This procedure provides an efficient method for the synthesis of cyclomerucurated ferrocenylimines containing heterocyclic ring which is difficultly synthesized by the traditional method, i.e. imination and then cyclomercuration. A series of these compounds were synthesized by this new method and characterized. The X-ray crystal structure of [HgCl(η⁵-C₅H₃C(CH₃)=N-2-C₅H₃N-6-CH₃) Fe(η⁵-C₅H₅)] (3d) has been determined and the reaction mechanism was proposed.     

Synthesis,structure and characterization of binuclear copper(I) complexes

Binuclear copper(I) complexes [Cu(dppm)(NO3)]2 (1), dppm=Ph2PCH2PPh2, [Cu(dppm)(2,9-Me2Phen)]2(NO3)2 (2), [Cu(dppm)(I)]2 (3) and [Cu(dppm)(py)]2(NO3)2 (4), (py=pyridine) have been synthesized by ligand reduction of cupric nitrate with dppm in EtOH and characterized by elemental analyses, molecular weight determination, t.g.a., 31P-n.m.r spectra; their electronic conductivities and c.v. waves have also been measured. The results show that dppm coordinates as a bridging bidentate ligand to the CuI atoms, and that NO3 behaves as a monodentate ligand or free ion in the newly prepared complexes.     

聚(异氰脲酸酯-噁唑烷酮)合成反应的研究

本文对聚(异氰脲酸酯-噁唑烷酮)(PISOX)的合成反应进行了系统研究.用原位红外法定量地研究了温度、投料比对PISOX合成中噁唑烷酮(OX)和异氰脲酸酯(IS)成环反应的影响规律.结果发现,低温有利于IS的生成,高温有利OX的生成;在高温下IS转化为OX;投料比与固化工艺决定着PISOX的结构.