两种新香豆素分子的热力学和光谱性质

使用密度泛函理论方法在B3LYP /6-31++G**理论水平对两种香豆素a和b分子的几何结构、光谱、热力学性质进行理论计算研究,并基于Tomasi的极化统一场模型(PCM)讨论溶剂效应。结果显示,香豆素a和b分子在气相中的最低能量吸收波长分别为352和355 nm,溶剂及其极性大小对香豆素a最低能量吸收波长影响很小,但在溶剂作用下香豆素b分子的最低能量吸收波长红移7-10 nm,溶剂的极性对该波长影响较小。298 K标准压力下香豆素a和b分子的气态标准摩尔生成焓 分别为-1373.171和-1310.805 kJ.mol-1,标准摩尔生成自由能 分别为-1064.043和-1035.849 kJ.mol-1,标准摩尔熵 分别为763.910和742.150 J.mol-1.K-1.     

Effect of microstructure on ~3He migration in TiT_(1.9) films

Two kinds of films were prepared to study the effect of microstructure on helium migration in Ti tritides. Both films showed different release behaviors and helium bubble distributions. In the film consisting of columnar grains, a twolayered structure was observed. Inclusions with a strip feature were found at the grain boundary, and no helium bubbles were distributed in these inclusions. However, helium preferred to migrate to the boundaries of these inclusions. Bubble linkage as a ribbon-like feature developed parallel to the film surface in the film consisting of columnar grains. More cracks were developed at the grain boundaries of the film consisting of columnar grains, although the helium content in the film consisting of columnar grains was less than that in the film consisting of equiaxed grains. A surface region with a small number of bubbles, or "depleted zone", was observed near the surface. The cracks extending to the film surface were the pathways of the critical helium released from the film. The helium migration was strongly influenced by the grain microstructure.     

受限湍流射流扩散火焰的PDF模拟

采用k-ε双方程模型和概率密度函数(PDF)相结合的办法,研究受限条件下的湍流射流扩散火焰,着重考虑受限条件下固体壁面、压力梯度等因素对速度场和标量场求解的影响,并在此基础上对两个不同尺寸的受限湍流燃烧场进行计算,分别研究了受限湍流射流扩散火焰的流场结构、火焰结构和火焰形状.最后给出结果,定性分析,并得出结论.     

堆积床内非驻定过滤燃烧的一维研究

多孔介质内气体过滤燃烧不同于自由流中燃烧,燃气与多孔介质强烈换热.热波波速和燃烧波波速是燃烧过程的特征参数.以惰性堆积床内的甲烷/空气的低速过滤燃烧为例,提出一维解析模型,用摄动理论推导出燃烧波波速,用直接求解方法和格林函数方法给出充分发展后的和瞬态的燃烧温度分布,并进行计算验证.     

α-氰醇甲磺酸酯与丙二酸酯的亲核取代反应合成α-芳基腈类化合物

报道了无过渡金属存在下α-氰醇甲磺酸酯与丙二酸酯的亲核取代反应.该方法的原料廉价易得,操作简便,反应条件温和,具有良好的底物适用性和官能团兼容性,以较好的产率得到了一系列重要的丙二酸酯取代的α-芳基腈类化合物.更重要的是,该方法也适用于非对称的丙二酸酯和酰基酯类底物.