Kinetics and equilibrium of small metallic clusters: Ab initio confinement molecular dynamics study of 4

The ab initio molecular dynamics (AIMD) [1] is combined with the heuristic, successive confinement method of surveying a potential energy surface (PES) [2], thereby offering a framework for the simulation study of kinetics and equilibrium properties of metallic clusters. This approach is applied to the study of Au₄, a cluster possessing a simple but specific PES, which consists of very shallow and deep basins and due to this presents a challenge to the conventional AIMD methods. Among other things, the probabilities of the transitions between isomers have been found, and on this basis, both the time-dependent and equilibrium populations of the isomers have been calculated for the conditions typical of the NeNePo experiments [3] in the femtosecond pump-probe spectroscopy.     

Material-Adapted Design of Textile-Reinforced Composite Structures with Optimized Vibro-Acoustic and Damping Properties Including Shear Effects

Advanced analytical models have been developed at the ILK, which offer a possibility of calculating the vibro-acoustic and damping behavior of textile-reinforced composite shells and plates with account of shear effects. The simulation models elaborated have been verified on selected examples, and the analytical results were fully corroborated by accompanying numerical calculations for typical lay-ups.__________Russian translation published in Mekhanika Kompozitnykh Materialov, Vol. 41, No. 3, pp. 289–302, May–June, 2005.     

数学建模与素质教育

面对二十一世纪知识经济的挑战 ,我国高等教育模式应由应试教育 ,专业教育向素质教育转变 ,培养学生自主意识 ,效率意识 ,竞争意识 ,创新意识和民主意识 ,即高校教育应重视大学生的创新能力、实践能力和创业精神 ,普遍提高大学生的人文素质和科学素质 .本文拟就提高大学生素质的有效层面 ,对开展数学建模教学与实践进行深入分析 ,以窥探数学建模与素质教育之关系 .在深入把握数学建模教学与实践内涵的同时 ,分析得出这种以不打扰现行正常秩序的教育是提高大学生素质的有效途径之一     

Topological analysis of charge density in heptasulfur imide (S7NH) from isolated molecule to solid

Intra and intermolecular interactions of heptasulfur imide (S₇NH) are investigated in terms of topological properties analyses, such analyses are applied to both experimental (multipole model) and theoretically calculated (DFT and PDFT calculations) charge densities of the isolated molecule and of the crystal. The same analyses are also applied to a multipole model density obtained from theoretically (PDFT) derived structural amplitudes. The covalent bond character of S-N, N-H and S-S bonds are well described in terms of density, ρ_b, and total energy density, H_b, at the bond critical point r_c, though it is clear that the S-S bonds are weaker shared interactions than those of N-H and S-N bonds. Lone pair electron regions of sulfur and nitrogen atoms are revealed as the local charge concentration site from the Laplacian of charge density. The even weaker intermolecular interactions are well characterized; these include the N-H?S hydrogen bonding, N?S binding interactions and S?S binding interactions. All these intermolecular binding interactions are closed-shell interactions. The Laplacian of charge density demonstrates a directional intermolecular binding interaction. The corresponding intermolecular binding energies are derived by MP2/6-311+G(d,p) calculations. Atomic graph of each atom of the molecule is described in detail by the vertices, edges and faces of the polyhedron around the nucleus to illustrate such directional interactions.     

紧急输送策略的线性规划模型

以美国南弗洛里达州递避飓风袭击为例建立了紧急输送情况下的线性规划模型。其中具体建立了以SCEPD(美国南弗洛里达州紧急情况预防部门)提出的公路反向，地区分块撤离，使用小路等三个最受人们关注的策略的模型。模型的灵敏度分析能很好地解释建立更多的临时避难所、限制车辆等策略对撤离的影响。在相近的环境下，中模型解得的结果很接近官方预测的结果，并且本的模型能对更广泛的情况进行分析．可给SCEPD提供一定参考。     

优化灰导数白化值的无偏灰色GM(1,1)模型

通过优化灰导数白化值 ,建立了无偏的 GM(1,1)模型 ,给出了估计模型参数的方法 ,证明了无偏GM(1,1)模型具有白指数律重合性 ,提出了新的预测公式 .实例分析表明 ,新方法提高了模型的精度 ,扩大了模型的适用范围 .     

Quantum-Chemical Study of the Profiles of Reactions that Form Pyrrole Anion N-Adducts with CS<Subscript>2</Subscript> and CO<Subscript>2</Subscript>

The profiles of reactions leading to pyrrole anion N-adducts with CO₂ and CS₂ have been studied by the ab initio (RHF/6-31+G*, MP2/6-31+G*) and density functional (B3LYP/6-31+G*) methods. Addition of the pyrrole anion to the carbon disulfide molecule is accompanied by the appearance of a minimum corresponding to a pre-reaction complex. The transformation of the complex to the N-pyrrolyldithiocarboxylate anion occurs via a low activation barrier, which is due to repolarization of the C=S bonds. The profile of the reaction leading to the pyrrole anion N-adduct with CO₂ does not contain any intermediate stationary points throughout the whole route from reagents to products.Original Russian Text Copyright © 2004 by V. B. Kobychev, N. M. Vitkovskaya, I. L. Zaitseva, and B. A. Trofimov__________Translated from Zhurnal Strukturnoi Khimii, Vol. 45, No. 6, pp. 990–993, November–December, 2004.     

Simplified and complex modeling of self-sustained discharge-pumped,Ne-buffered XeCl laser kinetics

Two simple kinetic models of a Ne-buffered XeCl laser discharge are presented based on different simplifications of the chemical kinetics of a complex model that recently appeared in the literature. When applied to the study of a small-volume XeCl laser, the results of both simple and complex models are in satisfactory agreement with the experiments. Shifting to a larger-volume laser, both models show problems due to loss of stability of the discharge. A one-dimensional modelling is performed, and it is found that different assumptions on the kinetics of the NeXe⁺ ion in the discharge lead to completely different results as regards the effect of a preionization-triggered instability.     

Cellulose-polyamide 66 blends. Part II: Mechanical behavior

Blends of the natural polymer cellulose with a synthetic polymer, polyamide 66, are studied in order to determine if the expected strong interaction between them, due to hydrogen bonds, could improve their mechanical properties such as strength and elongation at break. In a previous work {Part I, J. Polym. Sci. Polym. Phys., 32 , 1437 (1994)}, the preparation technique and the characterization of cellulose-polyamide 66 (PA66) blends were described in detail. Several samples in the composition range between 0 to 70 wt % of PA66 were carefully dried and examined using dynamic mechanical and tensile tests. Based on previous work a new percolation model has been developed. It takes both linear and nonlinear mechanical behaviors into account and allows for the effect of adhesion between material domains. From comparison between experimental and predicted data, it is concluded that a partial miscibility between the amorphous phases of cellulose and PA66 exists and is responsible for a strong adhesion at their interface. Solid-state ¹³C nuclear magnetic resonance has also been used to study these samples and supports the existence of strong interactions between both homopolymers. © 1995 John Wiley & Sons, Inc.