方向估计的神经网络计算

本文给出一种借助于二维神经网络构成的混合系统,用它来完成几种方向估计算法,这些算法包括：最大似然法,交替投影最大似然法,Ｍａｒｃｏｓ等人提出的无需特征分解的“传播算法”。利用神经网络对某些算法的快速性,该系统为实时实现目标的精确定位提供了一条新的,有效的途径。     

焦化苯中的噻吩与乙醇在HZSM5沸石上的反应

焦化苯中加入少量的乙醇，在一定的温度下用ＨＺＳＭ５催化剂能将其中的噻吩分解生成硫化氢及微量的重组分硫化物．研究结果表明，反应体系中乙基正碳离子的存在是加速噻吩分解的主要原因，且当反应温度高于４００℃时，ＨＺＳＭ５催化剂脱噻吩活性的稳定性较好；在ｎ（Ｂ）／ｎ（ＥｔＯＨ）＝６５６（Ｂ为焦化苯），温度４００℃，常压，ＷＨＳＶ３５～３９ｈ－１的条件下，焦化苯中噻吩的脱除率可达９８％．     

Electron microscopy observations on the role of twinning in the evolution of microstructures.

Twinning plays an important role in phase transformations and can have significant effects on microstructural evolution. Different roles of twinning in the development of microstructures during precipitation and phase transformations are reviewed and illustrated with examples from investigations by high-resolution electron microscopy, including the effect of multiple twinning on the development of Ge precipitates in Al-Ge and Ag-Ge alloys, the twin dissociation of grain boundaries in Au, the formation of hexagonal Si at twin intersections and the effect of twin boundaries on the equilibrium shape of Pb inclusions in Al.     

Influence of the water molecule on cation-pi interaction: ab initio second order Møller-Plesset perturbation theory (MP2) calculations

The influence of introducing water molecules into a cation-pi complex on the interaction between the cation and the pi system was investigated using the MP2/6-311++G method to explore how a cation-pi complex changes in terms of both its geometry and its binding strength during the hydration. The calculation on the methylammonium-benzene complex showed that the cation-pi interaction is weakened by introducing H(2)O molecules into the system. For example, the optimized interaction distance between the cation and the benzene becomes longer and longer, the transferred charge between them becomes less and less, and the cation-pi binding strength becomes weaker and weaker as the water molecule is introduced one by one. Furthermore, the introduction of the third water molecule leads to a dramatic change in both the complex geometry and the binding energy, resulting in the destruction of the cation-pi interaction. The decomposition on the binding energy shows that the influence is mostly brought out through the electrostatic and induction interactions. This study also demonstrated that the basis set superposition error, thermal energy, and zero-point vibrational energy are significant and needed to be corrected for accurately predicting the binding strength in a hydrated cation-pi complex at the MP2/6-311++G level. Therefore, the results are helpful to better understand the role of water molecules in some biological processes involving cation-pi interactions.     

Nonequilibrium melting and crystallization of a model Lennard-Jones system

Nonequilibrium melting and crystallization of a model Lennard-Jones system were investigated with molecular dynamics simulations to quantify the maximum superheating/supercooling at fixed pressure, and over-pressurization/over-depressurization at fixed temperature. The temperature and pressure hystereses were found to be equivalent with regard to the Gibbs free energy barrier for nucleation of liquid or solid. These results place upper bounds on hysteretic effects of solidification and melting in high heating- and strain-rate experiments such as shock wave loading and release. The authors also demonstrate that the equilibrium melting temperature at a given pressure can be obtained directly from temperatures at the maximum superheating and supercooling on the temperature hysteresis; this approach, called the hysteresis method, is a conceptually simple and computationally inexpensive alternative to solid-liquid coexistence simulation and thermodynamic integration methods, and should be regarded as a general method. We also found that the extent of maximum superheating/supercooling is weakly pressure dependent, and the solid-liquid interfacial energy increases with pressure. The Lindemann fractional root-mean-squared displacement of solid and liquid at equilibrium and extreme metastable states is quantified, and is predicted to remain constant (0.14) at high pressures for solid at the equilibrium melting temperature.     

羟基—氧钼(Ⅴ)[5,10,15,20—四(4—磺酸基苯基)]卟啉配合物在溶液中的二聚平衡

在25±0.02℃、0.025mol·dm~(-3)KCl介质及磷酸盐缓冲条件下,用光度滴定法研究了羟基-氧钼(V)[5,10,15,20-四(4-磺酸基苯基)]卟啉配合物在水溶液中的二聚平衡,用线性最小平方法确定了平衡模型,求得二聚反应平衡常数pK_el=4.34±0.28,单体的摩尔吸收εm(447um)=1.27×10~4εm(475um)=2.01×10~4;二聚体的摩尔吸收ε_d(447nm)=3.17×10~4,ε_d(475nm)=1.40×10~4。