质谱解析中的计算机方法

探讨计算机方法在有机质谱解析中的应用，给出了能较好解决质谱问题的数学方法及模型。     

A mass transfer model for predicting emission of the volatile organic compounds in wet building materials

A new mass transfer model is developped to predict the volatile organic compounds （VOCs） from fresh wet building materials. The dry section of wet materials during the process of VOC emission from wet building materials is considered in this new model, differing from the mass transfer-based models in other literatures. The mechanism of effect of saturated vapor pressure on the surface of wet building materials in the process of VOC emission is discussed. The concentration of total volatile organic compounds （TVOC） in the building materials gradually decreases as the emission of VOCs begins, and the vapor pressure of VOCs on the surface of wet building materials decreases in the case of newly wet building materials. To ensure the partial pressure of VOCs on the surface of wet building materials to be saturated vapor pressure, the interface of gas-wet layer is lowered, and a dry layer of no-volatile gases in the material is formed. Compared with the results obtained by VB model, CFD model and the experiment data, the results obtained by the present model agree well with the results obtained by CFD model and the experiment data. The present model is more accurate in predicting emission of VOC from wet building materials than VB model.     

纯有机室温磷光材料研究进展

有机室温磷光（room temperature phosphorescence,RTP）材料凭借制备简单、类型丰富、毒性低等特点,以及在显示、传感、生物成像等方面广阔的应用前景而备受关注．一般的有机RTP材料,其磷光寿命<10 ms,而具有长寿命（τ>100 ms）有机RTP材料其磷光衰减过程裸眼可见,因而具有更广阔的应用前景．本文总结了近年来兼具高效率和长寿命有机RTP材料的分子设计策略,包括引入重原子、形成主-客体材料、构筑H聚集、形成氢键和设计成Donor-Acceptor（D-A）结构．      

2017年有机功能材料研发热点回眸

 从高效柔性有机半导体器件、高效有机太阳能电池、高效有机白光二极管、有机光伏器件的磁效应、有机自旋光伏器件设计等5个方面,盘点了2017年有机功能材料领域的重要研究进展;从有机电子学、有机光电子学和有机自旋电子学等多个角度,回顾了有机功能材料新奇的物理现象及原理;预测了该领域未来的发展方向。     

Recent development of organic electron transport materials

This article reviews the recent development of organic electron transport materials applied in the fields of organic photoconductors, light-emitting diodes, field-effect transistors and solar cells. Several technologies for charge carrier mobility measurement are summarized and compared, and a series of basic principles for designing high-performance organic electron transport materials are suggested as well.     

Laser mass spectrometry for high sensitive and multi-com- ponent analysis of exhaust gas from vehicles

Laser mass spectrometry is a newly developed method for pollutant detection. It combines resonance-en- hanced multiphoton ionization (REMPI) and time-of-flight mass spectro- metry (TOF-MS). It may detect pollutants with high sensitivity, high selectivity and in a multi-com- ponent way. In this note, laser mass spectrometry was used to detect the pollutants in exhaust gases from vehicles. With one-color REMPI (at 266 nm), several aromatic hydrocarbons, including benzene, toluene, xylene, C_3-benzene, etc., were detected. These substances were selectively ionized by (1+1) REMPI and their mass resolution was detected by a TOF mass spectrometer. And a quantitative analysis was achieved.     

有机电致发光材料研究进展

有机发光二级管(OLED)具有主动发光、高亮度、低驱动电压、结构简单和发光颜色可调等优点,目前在平板显示、高效节能照明光源等领域显示出了极大的应用前景.本文按分类系统介绍了近年来有机电致发光材料的研究进展,通过对有机分子化学结构与发光特性、成膜特性等关系的分析,指出了各类材料的优缺点并预测了未来发展前景.     

有机组分在保温材料中的极限体积分数理论分析与实验验证

利用概率理论分别建立分层模型和连续接触模型,用以计算含有有机保温组分的多元复合保温材料中出现贯穿性裂缝的概率,并通过燃烧实验来验证模型的计算结果.燃烧实验结果表明连续接触模型的计算结果与实验结果更加吻合.理论分析和燃烧实验结果均表明:对于多元复合保温材料,其有机组分体积分数存在一个极限值,超过极限体积分数后,有机组分相互接触,在保温材料中形成贯穿性裂缝的概率急剧增加,从而导致保温材料耐火性能明显下降;在均匀分布的情况下,有机保温组分的极限体积分数数值与其颗粒形貌参数有关.     

Memory devices based on organic electric bistable materials

Organic/metallic composites have demonstrated electrical bistability,as well as memory effects. These advanced materials have shown potential applications in digital information storage because of their good stability,flexibility and fast response speed. The electric bistability phenomenon can be explained by electric field-induced electron transfer/storage. This article reviews the recent progress of memory devices based on organic/metallic and polymeric composites with electric bistability.     

蛤蜊壳粉在有机陶瓷型摩擦材料中的应用研究

以酚醛树脂为基体,氧化镁为固化剂,针状硅灰石为纤维增强体,蛤蜊壳粉、锆英石、重晶石、钛酸钾片晶为填料,石墨为固体润滑剂,蛭石为降噪剂,设计了含蛤蜊壳粉的陶瓷型有机摩擦材料配方。用蔡斯（Chase）摩擦试验机测定了摩擦材料的摩擦性能,用可拓评价法分析了蛤蜊壳粉对摩擦系数和磨损率的影响。实验结果表明,蛤蜊壳粉可以在摩擦材料中应用。     

Materials Studio在有机化学教学中的应用

Materials Studio(MS)软件是当今材料研究领域中的重要工具,由于其直观性和交互性的特点,对于大学有机化学教学具有很好的促进作用。本文结合教纲和实例,简要介绍MS软件在有机化学课堂教学中的一些应用,包括显示化合物的立体模型、计算分子的电荷分布、能级结构和分子轨道、预测分子的波谱性质,以及模拟反应的动态过程等方面,增强了课堂教学的生动性,促进了学生理解教学重点和难点,提高了教学质量。     

聚苯撑乙烯有机半导体光电过程研究综述

聚苯撑乙烯有机半导体光电过程是当今显示器件领域的研究热点，越来越多的研究人员致力于开发高性能的发光材料和研制高效率的器件结构，本就聚苯撑乙烯有机半导体光电过程的研究现状作了详细阐述。     

自然水体生物膜上有机质的表征

用测定化学需氧量（COD）和总有机碳（TOC）表征自然水体生物膜上有机质含量 , 利用方差分析对COD和TOC之间的关系进行了探讨. 结果表明, 时间因素对于生物膜上 COD/TOC值影响不显著, 深度因素在一定范围内对其影响亦不显著, 因而认为, 在一 定范围内COD/TOC值恒定, 均可以用COD和TOC表征自然水体生物膜上有机质的含量.     

White organic light-emitting devices fabricated by spin-coating molecular materials

White organic light-emitting device (WOLEDs) employing molecular mixed host (MH) is demonstrated by spin-coating.The spin-coated film functions as light-emitting layer and hole transporting layer,with the former formed by spin-coating solution containing MH of NPB (N.N'-Bis(naphthalene-1-yl)-N,N'-bis(phenyl)-benzidine) and MADN (2-methyl-9,10-di(2-naphthyl) anthracene),blue dye (4,4'-bis[2-(4-(N,N-diphenylamino)phenyl)vinyl]biphenyl) and yellow dye (5,6,11,12-tetraphenylnaphacene).The performances of the de...     

金属有机配合物发光材料理论研究进展

发光材料涉及到化学、电子学、物理学等众多学科的研究领域,量子化学同样做理论研究.概述了金属铱、铂、铜有机配合物发光材料PF和PFDBO等理论研究进展.进而概述金属有机配合物发光材料理论研究的发展方向及展望.     

有机质谱中应用计算机推算分子式的方法

以笔者设计的计算机程序流程，由高分辨质谱和低分辨质谱数据可推算有机化合物的分子式     

新型锂电池正极材料聚有机二硫化物的研究

合成了一种新型有机二硫化物,并通过电化学聚合方法合成其聚合物.其中,二硫键的氧化还原性质通过循环伏安法进行研究.研究表明,氧化峰与还原峰的电位间距为180 mV,充分表明了它的氧化还原可逆性良好.同时,在实验中发现微观聚3-双亚甲基噻吩二硫化物的电子状态是导致阳极失活和再活的主要因素.以聚3-双亚甲基噻吩二硫化物为正极材料组装成电池,测试结果显示在充放电5圈后的平均比容量为230 mAh.g-1,其值是钴酸锂的2倍之多.     

Some considerations of organic materials for high density optical disk data storage

The application possibilities of organic materials for high density optical disk data storage are discussed. Several points, such as physical and chemical stabilities, wavelength match and reversible property changes, which should be taken into consideration, are presented.     

金属酞菁的二维有机框架材料的合成及其应用

金属酞菁（MPcs）二维（2D）有机框架在吸附与分离、催化、生物化学等方面具有广泛的应用价值.基于MPcs的2D框架的合成和研究,为发展新兴的具有电、磁、光和电化学特性的多功能材料提供了新的途径.文章首先介绍了构筑2D有机框架的MPcs分子单体的结构功能关系,以及2D有机框架材料的历史发展和独特功能;其次介绍了由MPcs构建的二维金属有机框架材料（MPcs-2D MOFs）和MPcs二维共价有机框架材料（MPcs-2D COFs）的合成方法;最后总结了两者在传感器、催化、能量储存和光动力治疗方面的应用.     

质谱图的计算机辅助分析

本文介绍了一个对质谱图进行计算机辅助分析的方法，包括对输入信号的预处理、确定谱峰的位置，提出了用正态分布函数来拟合谱峰的形状，进而通过求解线性方程组来修正谱峰的强度。