General Formulations of Finite-field Method Classified by Symmetry for Molecular Linear and Nonlinear Polarizabilities

1 INTRODUCTIONWith the invention of lasers[1] and the observation of second-harmonic generation in quartz[2], nonlinear optics(NLO), as a cornerstone of photonics, has been booming since 1960's. And intense interest has been aroused to search materials exhibiting appropriate nonlinear optical properties suitable for the construction of practical optical devices for the important techniques such as frequency converting, signal processing and optical computing[3～6]. In order to determine …     

有机结构波谱中二级结构效应机理的新探索（Ⅱ）——π→p共轭效应和超共轭效应

当H原子和形成π键的原子相连时,π成键轨道和π反键轨道与H原子的2P空轨道相互作用,组成新的分子轨道,这样的结构称为π→P共轭体系,由π→P共轭作用引起的不饱键一系列性质的变化,称之为π→P共轭效应。     

SiO2凝胶中铕（铽）—间甲基苯甲酸—邻菲呤啉配合物的热稳定性及发光性能研究

采用溶胶－凝胶法,以掺杂方式制备了含有铕（铽）－间甲基苯甲酸－邻菲咯啉配合物的SiO2凝胶复合发光体,研究了其热分解曲线,激发光谱和发射光谱,并与固体粉末进行了比较,讨论了将配合物引入该凝胶后对其热稳定性及发光的影响。     

微动力学在我相催化中的应用

介绍了微动力学和催化反应综合的基本概念,论述了进行微动力学分析的基本方法,扼要分析了微动力学用于多相催化的研究实例,认为微动力学将成为多相催化研究中重要的研究方法。     

ADSORPTION OF CAFFEINE BY HYDROGEN DONATING ADSORBENTS BASED ON HYDROGEN BONDING

The adsorption isotherms of caffeine from aqueous solution onto three hydrogen donating adsorbents-hydroxypolystyrene,polystryene-azo-pyrogallol,and D72 resin-were measured.The adsorption enthalpies calculated from the isotherms according to the Clausisu-Clapeyron equation were -24-36kJ/mol,-32-37kJ/mol,and -19-24kJ/mol respectively.These values implied that the adsorption processes were based on hydrogen bonding.Furthermore.the mechanism of the adsorption of caffeine onto D72 resin was studied by IR spectra and the small molecular model experiments,and the results showed that the adsorption of caffeine onto hydrogen donating adsorbents was based on hydrogen bonding.     

SORPTION OF PHENOL ONTO GEL—TYPE CROSSLINKED POLYSTYRENEISOCYANURIC ACID RESIN

Spherical crosslinked polystyrene-isocyanuric acid resin was synthesized by reaction of chloromethylated polystryene with isocyanuric acid.The sorption isotherms of phenol from aqueous solution and cyclohexane solution onto the resin were measured.It is of interest to notice that the resin sorbed phenol efficiently though its specific surface area was 0 and did not swell in water,and the sorption capactity from aqueous solution was close to that of phenol onto XAD-4 at the same equilibrium concentration.Sorption enthalpies calculated from the isotherms according to the Clausius-Clapeyron equation were -21-25kJ/mol and -39-41kJ/mol respectively.These values impled that the sorption processes were based on hydrogen bonding.In addition.the details of the hydrogen bonding between the active sites of the resin and phenol were suggested.     

STUDY ON THE TREATMENT OF INDUSTRIAL WASTEWATER CONTAINING TRIETHYLAMINE WITH POLYMERIC ADSORBENTS

The treatment of the industrial wastewater,in which the concentration of triethylamine (TEN) and CODcr was around 3450mg/L and 22400mg/L respectively,was studied by adsorption of macroporous resins,Results demonstrate that the polymeric adsorbent CHA-111 has excellent effect on the adsorption and desorption of TEN.The concentration of TEN in the effluent is less than 30mg/L,and the removal efficiency of TEN and total CODcr exceed 99% and 95% respectively.The accumulation and resource reuse of TEN can be realized in this process.     

Yb：YAG晶体的生长缺陷及位错走向

用同步辐射透射白光形貌和应力双折射法研究了沿（111）方向生长的Yb:YAG晶体的生长缺陷、晶体中的位错起源和走向。Yb:YAG晶体中的生长缺陷主要有：生长条纹、核心和位错等。晶体中的位错主要起源于籽晶、杂质粒子以及生长初期的晶种和固液界面处位错成核。位错的走向垂直于生长界面,符合能量最低原理。采用凸界面生长工艺可以有效的消除晶体中的位错。     

耐热梯度功能材料的热应力研究进展

介绍了梯度功能材料的概念和开发背景：回顾了近些年来在梯度功能材料热应力研究方面所取得的研究成果,并对梯度功能材料的发展趋势作一展望．着重论述了梯度功能材料在热应力分析领域的研究现状及其应用前景     

弯曲梁随机刚度有限元法

弯曲梁的随机材料参数和随机几何参数可结合为一个随机参数-弯曲刚度。以位移的均值和协方差函数的变分原理为基础,根据基本方程推导出具有随机刚度的静定弯曲梁的有限元法。这种方法不再采用摄动技术,可直接建立位移的均值和协方差函数。