一种模拟沸石分子筛扩散反应的Monte Carlo方法

在考虑了沸石分子筛中吸附、脱附、扩散和反应的特点的基础上，发展了一种模拟沸石分子筛中扩菜反应的ＭｏｎｔｅＣａｒｌｏ方法。用Ｌａｎｇｍｕｉｒ吸附等温式验证了该方法的合理性，并证明了轰击频率λ代表了反应物气相压力，而吸附、脱附几率之比即为吸附平衡常数。同时，通过改变轰击频率λ和反应几率Ｐｔ，得到了吸附等温线和有效因子随Ｔｈｉｅｌｅ模数变化的曲线。     

Diffusion in organic solvents: Interdiffusion coefficient of 1,1,2,2-tetrabromoethane

Interdiffusion coefficient have been measured for 1,1,2,2-tetrabromoethane in 21 organic solvents in order to ascertain the influence of shape, size, viscosity, nature and degree of branching, of the solvent molecules on transport properties. None of the existing correlations for diffusion in binary liquid systems appear to fit all the experimental data. Steric effects due to the solvent molecules are shown to be very important in the interpretation of the diffusion process.     

透射电镜薄样品倾转过程中的附加旋转及其计算

模拟透射电镜双倾台进行样品位向调整过程,推导出反映样品倾转前后其合成倾转轴(即共有菊池线对的法线)方向变化规律的计算公式,称为附加旋转角计算公式。指出,实现样品位向调整的双倾操作,等效于样品绕其合成倾转轴的倾转及该倾转轴绕Z轴(平行入射束方向)的旋转之和。利用双倾台对薄膜样品进行的系列倾转实验表明,由附加旋转角公式计算的附加旋转角和实测值相一致。还根据双倾操作过程导出了合成倾转角的计算公式,它可用于判断样品位向调整的准确度。     

载铂铝交联蒙脱土的烷烃芳构化特性──Ⅰ．载铂铝交联蒙脱土对烷烃的择形芳构化作用

对比考察了Ｐｔ／ＫＬ沸石，Ｐｔ／Ａｌ２Ｏ３和载铂铝交联蒙脱土（Ｐｔ／Ａｌ－ＣＬＭ）催化剂对不同碳原子数烷烃的芳构化特性．脉冲微反的评价结果表明：Ｐｔ／Ａｌ－ＣＬＭ比Ｐｔ／Ａｌ２Ｏ３和Ｐｔ／ＫＬ具有较高的转化ｎ－Ｃ８，ｎ－Ｃ９为其对应芳烃的选择性，在转化ｎ－Ｃ８时，产物中的间、对位二甲苯收率很高，而转化ｎ－Ｃ９时有高的正丙苯收率．采用１２９Ｘｅ－ＮＭＲ、ＸＲＤ和孔分布测定考察了Ｐｔ／Ａｌ－ＣＬＭ和Ｐｔ／ＫＬ、Ｐｔ／Ａｌ２Ｏ３之间孔结构的差异．结果表明：由于ｎ－Ｃ８，ｎ－Ｃ９在反应过程中其过渡态的极限尺寸与Ｐｔ／Ａｌ－ＣＬＭ０．９ｎｍ左右的层间域相匹配，因而它对ｎ－Ｃ８，ｎ－Ｃ９具有择形芳构化作用．     

Molecular shape effects and quantum theory

Certain features of the chemist's molecular structure model, viz. size and shape, are retrieved even in the best non-adiabatic variational calculations thus far carried out for ground states of H ₂ ⁺ and H₂. Those features do not conflict with the full symmetry of exact molecular eigenstates, once they are properly understood as correlation effects.     

Phase Relations in the Ni–Mn–Ga Ternary System and Aging Effect on Shape Memory Properties of Ferromagnetic Ni<Subscript>2</Subscript>MnGa Sputtered Films

Summary. Isothermal sections of the Ni–Mn–Ga ternary phase diagram at 1073 and 1273 K were investigated over a wide range of alloy compositions. The range of the β-Ni₂MnGa phase, its equilibria with the γ-(Mn, Ni), α′-Ni₃Ga, and γ-Ni₃Ga₂ phases, and the liquidus and solidus lines were determined experimentally. The aging effect on the shape memory effect (SME) of Ni₂MnGa sputtered films was also investigated. The two-way SME of the constraint-aged films was confirmed by the temperature change.     

双头基两亲分子研究进展

本文介绍了双头基两亲分子的结构特征与性质, 概述了由双头基两亲分子在气液界面形成的单分子膜以及在体相中形成的囊泡的特征, 并介绍了这类两亲分子在催化、生物矿化、药物缓释、膜破解以及纳米材料等方面的应用研究。对其研究前景进行了展望。     

Voltammetric Characterization of Micro‐ and Submicrometer‐Electrode Arrays of Conical Shape for Electroanalytical Use

Densely packed micro‐ and submicrometer electrode arrays of platinum and gold (the nominal number, N, of electrodes in each array varies between 225 and 3600) are fabricated by photolithographic technique and vapor deposition processes of metal films. The electrodes are conical‐shaped and only their apexes are exposed to the electrolytic solution. The electrode arrays are characterized electrochemically in Ru(NH₃)₆Cl₃ aqueous solutions by using cyclic voltammetry at low scan rates, to establish the number of electrochemically active electrodes (N_ac) in each array; the geometric characterization is performed by scanning electron microscopy. All the investigated arrays provide steady‐state voltammograms, indicating diffusionally independent behavior of each microelectrode. The number of microelectrodes that are active in the fabricated arrays depends on microelectrode density. In particular, for the arrays with N=3600 and N=225, the fraction of active sites is about 45% and 90%, respectively. The analytical performance of some of the Pt version of the arrays is tested in hydrogen peroxide solutions, allowing verifying that linear calibration plots over the concentration range (0.1–20 mM) are obtained. This dynamic range is larger than that typically recorded at smooth polycrystalline platinum electrodes (0.5–5 mM), and the better performance is attributed to both the higher aspect ratio of the cone geometry and the higher mass transport associated to each microelectrode of the array. Reproducibility (within 3.5%, r.s.d.) and long‐term stability (within 5%, r.s.d., after 8 h continuous use) of the electrode systems are satisfactory. A low detection limit, based on the signal to noise ratio equal to 3, of 0.05 mM is found, which is adequate for a rapid monitoring of H₂O₂ in real samples and industrial processes.