固液相变的分子动力学研究Ⅰ─—(KI)_(108)离子簇的熔化和凝固(英)

通过分子动力学模拟，考查并分析了（KI）108离子簇的结构、能量和相变的动力学行为．在加热和冷却过程中，离子簇再现了熔化和凝固现象，而且熔化起始于立方体的其一顶点，熔化的离子簇不是球形的，说明了离子簇的非湿特征．根据结晶的成核速率，讨论了电子衍射实验中观察KI凝固的可能性     

生物质裂解产物的制备及HPLC检测其成分的虚拟仿真实验开发

In order to improve university laboratory teaching and practical education under the background of information technology, as well as overcome the difficulty for practical training, develop a virtual simulation experiment platform for rapid pyrolysis of natal materials and high-performance liquid chromatographic (HPLC) detection of its components. The experiment integrates the actual operation process of the plant to produce cleaved products by rapid pyrolysis of biomass with HPLC detection. The virtual experiment is divided into biomass sample pretreatment, rapid biomass pyrolysis, bio-oil extraction, and HPLC determination of complex components, making the biomass cleavage workshop "real" through simulation. This virtual simulation experiment fully integrates the utilization of biomass resources and basic chemistry courses (such as organic chemistry, instrumental analysis, chemical engineering principles, etc.), which are widely involved in agricultural and forestry majors with advantageous characteristics value.     

Structure and hydration of polycytidylic acid from the data of infrared spectroscopy, EHF dielectrometry and computer modeling

The aim of this paper is to summarize the original results concerned with the elucidation of the role of water environment in the formation of different structures of polyribocytidylic acid (poly(rC)), depending on the pH, temperature and ion content. To solve this problem, we studied the hydration of poly(rC)-K⁺ in films differing in water content, by methods of infrared spectroscopy and piezogravimetry, and in solution, using the dielectric measurements at a wavelength of 7.6 mm (extremely high frequencies — EHF). The experimental results were confirmed by a Monte Carlo simulation of the interaction between water molecules and single-strand and double-strand poly(rC) fragments in clusters of 800 water molecules. A model of hydration of double-strand complex of poly(rC)⁺-poly(rC) has been proposed based on our results and the known X-ray parameters of the complex. The obtained results and proposed structure of poly(rC)⁺-poly(rC) suggest that, the stabilization of this complex occurs due to intra- and inter-chain water bridges, together with the hydrogen bonds between neutral and protonated cytosines in pairs.     

Mathematical model for the analytical signal of an herbicide sensor based on the reaction centre of Rhodobacter sphaeroides

This paper introduces a mathematical model which makes it possible both to determine the concentration of photosynthetic herbicides and to obtain a quantitative parameter in order to compare their activity using a previously described sensing system. The working principle involves the changes in absorption properties at 860 nm of the reaction centre (RC) isolated from the bacteria Rhodobacter sphaeroides when photosynthetic herbicides are present. The method has been used for the determination and activity comparison of five photosynthetic herbicides: diuron, atrazine, terbutryn, terbuthylazine and simazine. Detection limits obtained were 2.2, 0.75, 0.046, 0.25, and 1.4 μM, respectively. The resulting order for the different herbicides according to their action on RC was: terbutryn > terbuthylazine > atrazine > simazine > diuron.     

Monte‐Carlo simulation of spatial distribution of characteristic x‐rays in multi‐film targets: source size of Al Kα x‐rays in W/Al film targets

A Monte‐Carlo simulation approach has been applied to describe the spatial distribution of characteristic x‐rays in W/Al film targets of different combinations of film thicknesses for the optimal design of a small‐sized x‐ray source having a high x‐ray intensity. The result has led to optimal combinations of W and Al film targets for 100 kV electrons, e.g. W(1 µm)/Al(20 µm), W(3 µm)/Al(15 µm) and W(5 µm)/Al(8 µm). These Al/W targets could be used as x‐ray sources for a medical instrument currently under development. Copyright © 2004 John Wiley & Sons, Ltd.     

激光拉曼光谱在高分子中的应用

论述了激光拉曼光谱对高分子结构、结晶形态和表征,反应动力学过程和取向的研究,还介绍了纵向声学模、共振、高温高压、光波导和付里叶拉曼光谱在高分子研究中的最新进展。     

高折光指数光学树脂的合成——相转移法合成不饱和硫醇酯单体的条件控制

采用正常的低温相转移催化（ＰＴＣ）和反滴碱溶液ＰＴＣ法分别合成了含硫双烯ＭＥＳＤＭＡ和单烯ＭＥＰＳＭＡ．１Ｈ ＮＭＲ分析证明ＭＥＳ中的杂质主要是由原料ＴＤＧ引入的．对含单个巯基的ＭＥＰＳ的正常ＰＴＣ酯化接枝双键，因存在巯基和不饱和双键的加成反应而导致失败．作者最终得到了折光指数在１６２５以上的ＭＥＳＤＭＡ／ＭＥＰＳＭＡ共聚物．     

DFT study and Monte Carlo simulation on proton transfers of 2-amino-2-oxazoline, 2-amino-2-thiazoline, and 2-amino-2-imidazoline in the gas phase and in water

Density functional theory (DFT) and Monte Carlo (MC) simulation with free energy perturbation (FEP) techniques have been used to study the tautomeric proton transfer reaction of 2-amino-2-oxazoline, 2-amino-2-thiazoline, and 2-amino-2-imidazoline in the gas phase and in water. Two reaction pathways were considered: the direct and water-assisted transfers. The optimized structures and thermodynamic properties of stationary points for the title reaction system in the gas phase were calculated at the B3LYP/6-311+G(d, p) level of theory. The potential energy profiles along the minimum energy path in the gas phase and in water were obtained. The study of the solvent effect of water on the proton transfer of 2-amino-2-oxozoline, 2-amino-2-thiazoline, and 2-amino-2-imidazoline indicates that water as a solvent is favorable for the water-assisted process and slows down the rate of the direct transfer pathway.     

气相色谱过程的计算机模拟及操作条件的优化

建立了气相色谱过程的动态数学模型,给出了模型的实用算法,并据此对各种操作条件下的色谱流出曲线进行了动态模拟计算。模拟计算结果表明该模型是有效的,能够用于各种程序控制的色谱过程,可得到色谱分离的优化条件。     

Reduction of Chemical Reactions in Nitrogen and Nitrogen–Hydrogen Plasma Jets Flowing into Atmospheric Air

The large number of possible chemical reactions represents a severe burdenfor modeling of even relatively simple plasma systems. Reduced sets ofchemical reactions have been obtained for numerical simulations of nitrogenand nitrogen-hydrogen plasma jets flowing into an atmospheric airenvironment. The important or active reactions are determined based on asimplified reduction method. A reaction is considered active if it leadsto higher sensitivities than a specified cutoff sensitivity of 1%. Theactive reactions exert a significant influence on main plasma parameters,such as velocity, temperature, and species concentrations. The sensitivityanalysis for the specified systems shows that two NO reactions, known asZel'dovich reactions (N₂+ONO+N andNO+OO₂+N),⁽¹⁾ are both active in a nitrogenplasma jet. On the other hand, the latter is not active and may be omittedin a nitrogen–hydrogen plasma jet. A nitrogen–hydrogen plasmajet requires contribution of two active charge exchange reactions:N₂+N⁺N⁺ ₂+N andN+H+N+ +H, while only the former is needed in a nitrogen plasmajet. The dissociation reactions are all active in both plasma jets, exceptthe dissociation of OH.