区段混合能的偏微分方程

结构力学与最优控制模拟关系的共同基础就是分析力学,表明在结构力学与最优控制理论的架构内也应有分析力学的整套理论。传统分析力学总是考虑连续时间、同时的状态、不变维数的体系。并且物性为即时响应的。但结构力学有限元要考虑离散坐标、不同坐标状态、而且变动维数、时滞的体系。根据区段变形能只与其两端位移有关,就可通过数学分析得到Lagrange括号与Poisson括号等内容。区段变形能就是作用量,满足Hamilton-Jacobi方程。但还有区段混合能的表示,本文证明它满足雷同的偏微分方程。它们在离散体系时还有偏差分方程。本文进一步给出了其与Riccati方程的关系。     

Temperature Dependence of the Activity of a Late Transition Metal Catalyst by Molecular Modeling

A combination of molecular mechanics and the charge equilibration method was applied and further developed to predicting the catalyst activity of a metal complex. A late transition metal catalyst, {di‐μ‐bromotetra [N,N′‐bis(3,5‐dimethylanil)‐4‐methyl‐2,6‐bis(imino)phenoxy]nickel} bromide (MOL) was dealt with. A modified molecular force field from universal force field was set and validated for this system. Simulations predict that the activity of MOL varies little with temperature. Simulation results were in good agreement with experimental results for ethylene oligomerization with MOL.

Temperature dependence of QEq charge on the Ni central atom of MOL.     

几种水机常用金属材料的冲蚀磨损性能研究

研究了在水力机械中普遍应用的铸铁(HT200)、中碳结构铸钢(40#)、不锈钢(1Cr18Ni9Ti)和高铬铸铁(KmTBCr26)4种材料的冲蚀磨损规律,得出了材料的冲蚀磨损率随磨损时间、冲蚀速度、磨粒浓度和粒径变化的规律,同时根据观察材料冲蚀磨损表面形貌探讨了其冲蚀磨损机理.结果表明:材料的冲蚀磨损性能受到材料基本机械性能的控制,其中高硬度材料的抗冲蚀性能较好,在相同试验条件下其磨损率由大到小排列顺序为HT200＞40#＞1Cr18Ni9Ti＞KmTBCr26;4种材料的冲蚀磨损率随磨粒粒径、浆料浓度和磨粒冲击速度的变化规律基本一致,当磨粒粒径小于425 μm时,磨粒粒径对KmTBCr26和1Cr18Ni9Ti的磨损率影响很小;金属材料的组织结构对材料的冲蚀磨损性能和机理影响较大,其中KmTBCr26和1Cr18Ni9Ti的冲蚀磨损机理以脆性断裂、破裂及颗粒脱落为主,而HT200和40#的冲蚀磨损机理以选择性切削式冲蚀磨损为主.     

Molecular modeling on the prediction of silolene‐bridged indenyl metallocene catalysts for isotactic polypropylene

Two new silolene‐bridged metallocenes for isotactic polypropylene, racemic (1,4‐butanediyl) silylene‐bis (1‐η⁵‐2‐methyl‐indenyl) dichlorozironium and racemic diphenyl silylene‐bis (1‐η⁵‐2‐methyl‐indenyl) dichlorozironium, were designed in terms of the mechanism and concept of the activity and selectivity of metallocenes. The predictions on which the designs were based were carried out for four metallocene catalysts through molecular modeling methods such as molecular mechanics and charge equilibrium. In a comparison of the data from three of the catalysts that were successfully synthesized, the predicted orders of the activity and selectivity were consistent. This shows that classical methods such as charge equilibrium are useful in predicting the activity of catalysts. © 2000 John Wiley & Sons, Inc. J Polym Sci A: Polym Chem 38: 2232–2238, 2000     

Using fractal to solve the multiple minima problem in molecular mechanics calculation

This article presents an approach using fractal to solve the multiple minima problem. We use the Newton–Raphson method of the MM3 molecular mechanics program to scan the conformational spaces of a model molecule and a real molecule. The results show each energy minimum, maximum point, and saddle point has a basin of initial points converging to it in conformational spaces. Points converging to different extrema are mixed, and form fractal structures around basin boundaries. Singular points seem to involve in the formation of fractal. When searching within a small region of fractal basin boundaries, the self‐similarity of fractal makes it possible to find all energy minima, maxima, and saddle points from which global minimum may be extracted. Compared with other methods, this approach is efficient, accurate, conceptually simple, and easy to implement. © 2000 John Wiley & Sons, Inc. J Comput Chem 21: 1101–1108, 2000     

Iterative method for finding the low‐energy conformations based on the concept of molecular volumes

The recently proposed overlapping spheres (OS) method (Raos, N. Croat Chem Acta 1999, 72, 727) finds low‐energy conformations by minimizing the repulsion potential dependent on the free molecular volume inside the sphere with radius R_v. The sphere is situated at the geometrical center of the molecule or at the center of a molecular segment. The method was checked on branched alkanes and cyclic molecules (1,4‐diethylcyclohexane and copper(II) monochelates with N‐alkylated amino acids), yielding in all cases stable conformations with usually lower conformational energy than the “seed” conformations. The simple rules for segmentation of a molecule, based mostly on the topological considerations, were derived from the results of successfull optimizations. © 2000 John Wiley & Sons, Inc. J Comput Chem 21: 1353–1360, 2000     

壳装炸药殉爆实验和数值模拟

进行了壳装固黑铝炸药殉爆实验,通过观察残留炸药、壳体和见证板变形,判断被发炸药的爆炸情况,得到了炸药临界殉爆距离。建立了壳装炸药殉爆实验计算模型,采用非线性有限元计算方法,对壳装固黑铝炸药殉爆实验进行了数值模拟。计算中采用预设壳体单元破片方法描述主发炸药壳体破片的形成和破片对被发炸药的撞击起爆,炸药临界殉爆距离的计算结果与实验结果基本一致。主要是主发炸药中部的壳体破片撞击到被发炸药,被发炸药起爆位置也在装药中部。炸药壳体厚度主要影响破片速度和质量、被发炸药的防护性能,从而影响炸药临界殉爆距离。 更多还原     

冲击加载下20钢中弹性前驱波衰减与应力松弛行为实验研究

 通过改变样品厚度，对平面冲击加载下20钢的弹性前驱波的波幅衰减和应力松弛进行了实验研究。采用激光速度干涉测速仪（VISAR）实测了样品后自由面速度历史，采样频率达到1 ns，保证了实验结果的准确性。实验结果显示：Hugoniot弹性极限随着传播距离呈指数衰减，在所研究的样品厚度范围内，Hugoniot弹性极限减小了44%；应力松弛行为和弹性前驱波的上升沿时间也依赖于传播距离；冲击加载的强度对材料动态屈服行为的影响很小。     

Harmonic IR spectra from empirical force fields and ab initio dipole-moment derivatives

Infrared spectra simulations require ab initio techniques to get reliable intensities. On the other hand, recent force fields can provide accurate molecular geometries and frequencies. Therefore, it is suggested that these new force fields could be used to simulate infrared spectra, dipole-moment surfaces being described at high levels of theory in order to get satisfactory intensities. As pointed out, for a system with N atoms, the cost of such a simulation would be reduced N-fold with respect to standard quantum approaches. Preliminary calculations based on this scheme are reported here. Encouraging results are obtained since no significant lost of accuracy is noted on going from the ab initio to the molecular mechanics potential energy surface. © 1998 John Wiley & Sons, Inc. Int J Quant Chem 69: 705–711, 1998