不对称D—A反应区域选择性及其理论解析

本文以教学研究为基础,系统研究不对称D—A反应区域选译性规律,并运用前线分子轨道理论,采用图解量子化学方法予以理论解析。     

Superhydrophobicity on Micro-and Nanostructured Polyolefin Surfaces:an Experimental and Theoretical Study

1 Results Simultaneous micro-and nanostructuring was prepared on polyolefin surfaces by injection molding.The molds were made of electropolished aluminum foil where the micropatterns were structured with a custom made robot.Nanopatterns were subsequently created on the molds by oxidizing the aluminum surface electrochemically in polyprotic acid.The preparation technique allowed simultaneous control of the dimensions of the micro-and nanostructures.Structuring has a remarkable effect on the contact angle...     

分子筛晶内扩散系数测定的新公式

用程序升温热脱附方法，通过一次实验即可得到不同温度的分子筛晶内扩散系数，考虑到在脱附初期，吸附分子的浓度较大，可能存在相互作用的影响，本文提出了处理热脱附失重曲线的新公式，并用两组分子筛样品进行了验证，结果表明，新公式明显优于旧公式。     

流体非线性声学参量B／A的分子热力学研究

提出流体非线性声学参量Ｂ／Ａ的体积模量表述，证明了Ｂ／Ａ是流体体积模量的函数，研究了理想气体、硬球液体Ｂ／Ａ的性质，得到硬球体系液体的Ｂ／Ａ表达式．为用热力学、分子热力学方法计算流体的Ｂ／Ａ提供了理论依据     

甘油—乙醇混合液超声性质研究

测量了不同浓度的甘油、乙醇混合液的声速和密度,计算了超额绝热压缩系数.结果表明,在整个浓度范围内,甘油和乙醇之间存在着强烈的分子相互作用.     

分子筛负载HPA/TiO2催化剂的性能

报道了分子筛负载杂多酸和二氧化钛催化剂MS／HPA／TiO2的制备及其对品红溶液降解的效果，系统研究了催化品红溶液降解的优化条件。实验表明，MS／HPA／TiO2具有良好的催化活性且容易回收。当MS：HPA：TiO2=1：10：1，品红的浓度为0．005％（10mL），催化剂的用量为10mg，反应时间为10min，品红的降解率达到96．87％。     

取代苯甲醇和取代苯酚活性的分子拓扑研究

基于原子的核外价电子数、成键电子数、原子直接键连的成σ键的氢原子数目和最高主量子数,定义了一种原子点价公式,构建了分子连接性指数,研究了取代苯甲醇对黑曲霉幼虫抑制活性,取代苯酚对小鼠肝细胞色素P-450转化为P-420活性与分子连接性指数的相关性.结果表明,二阶项和三阶项分子连接性指数具有良好的结构选择性和活性相关性.     

用磷酸铝分子筛和硅磷酸铝分子筛作催化剂合成丙酸戊酯的研究

用新型磷酸铝分子筛和硅磷酸铝分子筛作催化剂,对丙酸和正戊醇液—固相酯化反应进行了研究.考察了合成条件及用不同方法制备的催化剂对醇产率的影响,当醇酸摩尔比为1.2∶1、催化剂用量为0.6～1.0g/mol丙酸、带水剂环己烷用量为5.0ml/mol丙酸,反应温度为140～160"C时,5hr酯化反应的酯产率大于98％.同时对酯产物的物理常数进行了测定,实测值与文献值相符.     

基于网络药理学和分子对接探讨智脑胶囊改善阿尔茨海默病的作用机制

借助网络药理学和分子对接技术,探讨智脑胶囊改善阿尔茨海默病的干预机制。通过TCMSP、TCMID等多个数据库寻找与智脑胶囊相关的化学成分及其作用靶点;利用GeneCard等数据库获取阿尔茨海默病的作用靶点;运用Venny2.1网站筛选出药物与疾病的交集靶点;使用STRING平台和Cytoscape软件进行拓扑分析得到智脑胶囊治疗阿尔茨海默病的核心作用靶点;采用Metaspace数据库对潜在核心作用靶点进行GO(gene ontology)及KEGG(Kyoto encyclopedia of genes and genomes)通路富集分析;利用AutoDock软件使用分子对接验证活性化合物与核心靶点的结合能力。结果表明：在智脑胶囊中共筛选出44个活性成分和292个有效靶点,智脑胶囊与阿尔茨海默病共同靶点58个;蛋白质-蛋白质相互作用得出关键靶点包括AKT1、IL-6、TNF等;GO分析共包含1 419条,KEGG得到175条代谢通路,主要包括脂质与动脉硬化、TNF信号通路;分子对接显示关键成分与靶点具有良好的结合能力。研究表示智脑胶囊可能通过脂质与动脉硬化和TNF信号通路等途径来减轻...     

Population biology of bryozoans: correlates of sessile,colonial life histories in freshwater habitats

Bryozoans are common, often abundant, sessile, colonial invertebrates of freshwaters. By reviewing what is known of their general ecology and considering in further detail the population biology of specific groups, we provide evidence that 1) populations are locally ephemeral and regional persistence is attained via a dynamic equilibrium between dispersal and colonization, and 2) sex may often be infrequent and a high degree of clonality obtains at both local and regional scales. On the basis of these characteristics we discuss how the group offers exceptional opportunities for investigating a number of fundamentally important ecological and evolutionary questions.The highly curious modification of the Molluscan type which the Polyzoa [=Bryozoa] present... the great beauty of their forms, and the facility with which they can in general be observed in a living state, cannot but render them special favorites for every lover of Nature; and for the more profound student must confer on them a peculiar significance, and invest their study with a scientific interest which is scarcely surpassed by that of any other group of animals.... (Allman 1856)