苯/二联苯为桥的噻吩-吡咯-噻吩结构:分子构型及电致变色性质

A series of multi-branched dithienylpyrrole (SNS) monomers with rigid phenyl (PhSNS) and biphenyl rings (BPhSNS) as bridges were designed and synthesized, and were fabricated to form cross-linked polymers (pPhSNS, pBPhSNS) by electrochemical polymerization. Cyclic voltammetry (CV) results showed that PhSNS and BPhSNS exhibited similar oxidative properties except for one new higher-potential oxidative peak appearing in the curves of PhSNS. Theoretical calculations indicated that it should be attributed to the different steric configuration between the two dithienylpyrrole (SNS) units in PhSNS. One SNS unit possessed a larger twist angle (40.2°) between thiophene and pyrrole rings than the other one (21.2°), which indicated that PhSNS possessed a relatively larger energy gap (~0.4 eV) between HOMO-1 and HOMO than BPhSNS, for which HOMO and HOMO-1 levels were of almost the same energy. However, both PhSNS and BPhSNS showed similar onset oxidation potentials. The CV curves of pPhSNS and pBPhSNS showed that they presented similar oxidative properties, which enabled their corresponding electrochemical polymers to exhibit similar electrochromic properties. The UV-vis spectra of the corresponding polymers showed that both pPhSNS and pBPhSNS possessed similar optical absorption and similar multicolor switching between yellow (-0.8 V), greyish-green (0.9 V) and gray (1.1 V) colors. Besides, pPhSNS and pBPhSNS showed fast switching times of 0.57 s and 0.93 s at 1100 nm, respectively and reasonable contrasts of 46% and 31% at 1100 nm, respectively. These investigations may help understand the relationship between structural configuration and the electrochemistry/electrochromic properties for polymer electrochromic (PEC) materials research.     

Rate effect and coupled evolution of atomic motions and potential landscapes

Since rate effect of materials plays a key role in impact engineering, the microscopic mechanism of rate effect is investigated at molecular level in this paper. The results show that rate effect on the strength of atomic system is closely related to the coupled evolution of atomic motions and potential landscapes. Accordingly, it becomes possible to develop a new algorithm of molecular simulation, which could properly and efficiently demonstrate strain rate effect under a wide range of loading rates and unveil the mecha- nisms underlying the strain rate effects.     

OTS自组装单分子膜在玻璃表面形成程的AFM研究

运用原子力显微镜研究了十八烷基三氯硅烷在玻璃表面自组装形成单分子膜的过程.通过对样品表面的显微图像、表面平均粗糙度及前进接触角的测量分析,揭示了自组装单分子膜在玻璃表面的生长规律,并探索反应初期玻璃表面的吸附特点.     

How Many Methanol Molecules Can Solvate a Glycine: a PBE1PBE Approach

Microsolvation of glycine in methanol clusters is explored by the use of DFT calculation method. The lowest energy conformations within 16.72 kJ·mol-1 of the glycine clustering with one to six methanol molecules, which are obtained at the B3LYP/6-31+G(d) level of theory, are reoptimized at PBE1PBE/6-311+G(d,p). The calculated results agree with our previous results with B3LYP (Chin. J. Chem. Phys. 22 (2009) 577) that the clusters of two forms (Z-and N-form) tend to be isoenergetic when the number of the solvate molecules reaches six. Furthermore, this result is in good agreement with the experiment of the tryptophan-methanol clusters, implying that the present treatments are reasonable and reliable. The results also indicate that nine methanol molecules are not enough to fully solvate a glycine molecule, and a tentative estimation is obtained that ten methanol molecules may fully solvate a glycine molecule, which consists with the experiment results.     

手性SalenCOⅡ配合物与氨基酸酯类客体的分子识别研究

用紫外-可见分光光度法研究了手性SalenCoⅡ配合物对4对对映异构的手性氨基酸酯类客体在CH2Cl2中的分子识别,发现手性SalenCoⅡ配合物与此类客体的配位数为1.各客体缔合常数均为KD＞KL,且按K(LeuOMe)＞K(AlaOMe)＞K(SerOMe)＞K(TyrOMe)的顺序依次减小,测定了识别过程的△rGmθ,△rHθm,△rSmθ,发现该反应是放热、熵减少的过程.采用分子力学的方法考察了主客体的最佳优势构象,对该优势构象进行量子化学计算,较好地解释了实验事实.     

GaSb/AlSb/GaAs应变层结构的分子束外延生长

本文以反射式高能电子衍射(RHEED)和其强度振荡为监测手段,在半绝缘GaAs衬底上成功地生长GaSb/AlSb/GaAs应变层结构,RHEED图样表明,GaSb正常生长时为Sb稳定的C(2×6)结构,AlSb为稳定的(1×3)结构,作者观察并记录GaSb,AlSb生长时的RHEED强度振荡,并利用它成功地生长10个周期的GaSb/AlSb超晶格,透射电子显微镜照片显示界面平整、清晰,采用较厚的AlSb过渡层及适当的生长条件,可在半绝缘GaAs衬底上生长出质量好的GaSb外延层,其X射线双晶衍射半峰宽小于 关键词：     

改正一个题解

本文指出了关于一道气体分子运动论的练习题 的几种错误解答，给出了正确答案．     

2004年拉曼光谱学国际会议(Ⅱ)

大会上宣读的论文还有 :(35 )YHuang,应用傅里叶转换 拉曼光谱技术研究沸石主体中客体分子的构象性能 ;(36)HMohaptra ,液 液界面的高分辨率近场测定的初步探索 ;(37)HTori,在氢键合的肽体系中酰胺Ⅰ模式的振动相互作用 ;(38)FRull,缩影图的显微拉曼光谱分析—西班牙Val adolid     

高聚物熔体的新状态方程

1引言随着国民经济的快速发展，作为新型的、具有特殊功能的高分子聚合物已成为在国民经济各部门中应用最为广泛的新型材料之一，如SAN、PP、PVC等高聚物．高聚物状态方程是研究这类新型材料性能及其加工过程，以及生产这些高聚物机械设备设计的重要依据，长期以来一直为广大高分子科技工作者十分重视的研究领域。但由于高聚物具有其特殊且又十分复杂的物质结构，与常规的气、液等物态有着很大的差异，尤其热物性与这些常规物质间存在着很大的不同，因此研究起来往往十分困难，至今为止国外的研究仍寥寥无几，国内在这方面的研究几乎尚…