Angular dependent NEXAFS study of the molecular orientation of PTCDA multilayers on Au （111） surface

The molecular orientation of perylene-3,4,9,10-tetracarboxylic acid dianhydride (PTCDA) multilayers adsorbed on Au (111) surface has been investigated using angular dependent O K-edge near edge X-ray absorption fine structure (NEXAFS) spectroscopy. The significant angular dependence of important resonant structures (π* and σ*) reveals that PTCDA molecules adopt an ordered geometry on the substrate surface. The average tilt angle of the PTCDA molecular planes is 27°±10° from the Au (111) surface.     

Evaluation of humic acid removal by a flat submerged membrane photoreactor

A flat submerged membrane combined with a TiO 2 /UV photocatalytic reactor (FSMPR) was employed in batch mode to remove humic acid (HA). HA removal efficiency was characterized by UV 254 absorbance, UV-vis spectra, dissolved organic carbon (DOC) concentration, specific UV absorbance (SUVA), and trihalomethane formation potential (THMFP). The FSMPR process was effective in removing more than 86% of DOC and nearly 100% of UV 254 absorbance, while the THMFPs of samples were reduced to < 19 μ g/L after 150 min of treatment. In addition, changes in transmembrane pressure (TMP) with and without UV were evaluated; TiO 2 /UV was effective at controlling membrane fouling by HA. Analysis of the molecular weight (MW) distributions and three-dimensional excitation-emission matrix (EEM) fluorescence spectra of HAs revealed that the effectiveness in membrane fouling control is a result of changes in HA molecular characteristics. The TiO 2 /UV photocatalytic reactor caused the degradation of high MW, hydrophobic humic-like molecules to low MW, hydrophilic protein-like molecules, although this fraction was not completely removed during 150 min of treatment and was less responsible for membrane fouling.     

Mineralogical and geochemical features of sulfide chimneys from the 49°39′E hydrothermal field on the Southwest Indian Ridge and their geological inferences

During January–May in 2007,the Chinese research cruise DY115-19 discovered an active hydrothermal field at 49°39′E/37°47′S on the ultraslow spreading Southwest Indian Ridge (SWIR).This was also the first active hydrothermal field found along an ultraslow-spreading ridge.We analyzed mineralogical,textural and geochemical compositions of the sulfide chimneys obtained from the 49°39′E field.Chimney samples show a concentric mineral zone around the fluid channel.The mineral assemblages of the interiors consist ...     

基于扫描电子显微镜的单根一维纳米材料原位场发射性能研究

基于扫描电子显微镜和纳米探针技术,展示了一维纳米材料原位场发射的测量方法和实例。实验以钨针尖为接收极,纳米材料为发射极,通过结合扫描电子显微镜的实时成像功能,纳米探针的精确操纵及电学测量技术以及激光辐照功能,系统研究了极间距离D、形貌变化、吸附气体和激光注入对单根多壁碳纳米管和氧化锌纳米线场发射性能的影响。结果表明,当D远小于纳米材料长度L的3倍时,D越小,开启场强和阈值场强越大,场发射性能越弱。此外,纳米线尖端曲率半径越大,场增强因子越小,场发射性能越弱。研究还发现O2的脱附和激光辐照有助于纳米材料场发射性能的提高。     

直接键连C-X(X=H, C)的核自旋偶合常数的理论研究

利用建立的PM3级别上的最大重迭对称性分子轨道法和自然杂化轨道方法,计算了系列烃类化合物的杂化轨道和电荷分布,拟合出计算C-H及C-C偶合常数的简单关系式,研究了各种烃类分子中不同的C-Ｈ键和Ｃ-Ｃ键偶合常数,理论计算值和实验数据都较为吻合．进一步验证了直接键连1JCX(X=C, H)偶合常数主要取决于偶合作用中的Fermi接触相,为从简单价键理论角度解释和计算1JCH和1JCC提供了一种简便直观的方法．计算结果也表明提出的计算方法是可行的．     

温度对质子交换膜扩散性能影响的分子动力学模拟

为了研究Nafion膜的微细观结构及其输运特性,针对目前广为采用的Nafion 117膜并基于Materials Studio软件平台构建了一种分子动力学计算模型,在温度分别为300、353 K时,对其实施了计算,得到了不同水含量下Nafion 117膜的元胞结构,并依据该模型计算了水分子和水合氢离子的扩散系数.模拟结果表明:质子交换膜元胞的密度随水含量的增加而下降,和实验值基本一致,最大偏差在8%以内(300 K);当温度升高时,膜元胞密度降低,这与温度升高、膜体积膨胀导致密度降低的宏观分析完全一致.同时,研究了膜水含量、温度对水分子和水合氢离子在膜内的扩散系数的影响,增加水含量可以提高膜的质子传导率,同一温度下水含量越大,水分子和水合氢离子的扩散系数越大,且同一水含量下温度越高,水分子和水合氢离子的扩散系数越大.     

厚圆盘基频振动声场指向性

 指向性是描述声场特性的一个重要指标.因中厚盘弯曲振动的解析解难以得到,数值计算了3种边界条件下弯振厚圆盘基频振动下的辐射声场指向性.计算结果表明,对几何尺寸相同的厚圆盘,在基频振动模式下,固定边界下弯振厚圆盘辐射声场指向性最尖锐,简支居中,自由边界盘的辐射声场只有旁瓣,没有主瓣,指向性不好.与线度相同的薄圆盘相比,厚圆盘的指向性更加尖锐.     

建筑结构风致内压的研究进展

从理论分析方面概括了内压控制方程的发展过程,评述了结构柔度、Helmholtz共振、干扰效应及结构内部分区等几个影响风致内压的主要因素,并从风洞试验、现场实测与CFD(计算流体动力学)模拟3个方面回顾与总结了国内外风致内压的研究进展,列举了各国风荷载规范对内压的描述.通过分析内压控制方程、影响因素以及研究方法中所存在的...     

注塑件冷却过程二维瞬态温度场的计算机仿真

分析了矩形截面的长条形注塑制件在模具中的冷却过程,基于理想化假设,建立了二维非稳态传热模型. 考虑了无定形和结晶型聚合物的比热对温度的依赖性,利用分段线性函数拟合聚合物的比热温度曲线. 对空间域和时间域进行离散,采用有限差分数值方法,通过计算机编程求解方程组,开发了基于Visual Basic的可视化仿真软件,动态模拟了各时刻注塑制品在模具中冷却的二维瞬态温度场.     

碳纳米管储氢性能及H2分子扩散现象的分子动力学研究

本文采用Brenner及LJ混合势对H2在C纳米管的吸附及H2分子在C纳米管中的扩散性质进行了分子动力学模拟. 通过模拟轨迹的分析,分别计算了C-H之间的径向分布函数、H2分子在单壁C纳米管的均方位移及通过对H2分子的均方位移的分析,计算了不同温度下的H2分子在C纳米管中的扩散系数,分析了温度对扩散系数的影响.