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61.
林国顺 《哈尔滨商业大学学报(自然科学版)》1996,(3)
以计算机模拟为辅助工具 ,讨论了机器人路径规划的算法 ,提出一种简化算法二次规划 ,既可避免组合爆炸 ,又能得到一个较优的解 ,即满意解 相似文献
62.
We study a queueing system withm exponential servers with distinct service rates. Jobs arrive at the system following an arbitrary point process. Arrived jobs receive service at the first unoccupied server (if any) according to an entry order , which is a permutation of the integers 1, 2,...,m. The system has a finite buffer capacity. When the buffer limit is reached, arrivals will be blocked. Blocked jobs will either be lost or come back as New arrivals after a random travel time. We are concerned with the dynamic stochastic behavior of the system under different entry orders. A partial ordering is established among entry orders, and is shown to result in some quite strong orderings among the associated stochastic processes that reflect the congestion and the service characteristics of the system. The results developed here complement existing comparison results for queues with homogeneous servers, and can be applied to aid the design of conveyor and communication systems. 相似文献
63.
Recent developments in quantitative surface analysis by Auger (AES) and x-ray photoelectron (XPS) spectroscopies are reviewed and problems relating to a more accurate quantitative interpretation of AES/XPS experimental data are discussed. Special attention is paid to consideration of elementary physical processes involved and influence of multiple scattering effects on signal line intensities. In particular, the major features of core-shell ionization by electron impact, Auger transitions and photoionization are considered qualitatively and rigorous approaches used to calculate the respective transition probabilities are analysed. It is shown that, in amorphous and polycrystalline targets, incoherent scattering of primary and signal Auger and photoelectrons can be described by solving analytically a kinetic equation with appropriate boundary conditions. The analytical results for the angular and energy distribution, the mean escape depth, and the escape probability as a function of depth of origin of signal electrons as well as that for the backscattering factor in AES are in good agreement with the corresponding Mote Carlo simulation data. Methods for inelastic background subtraction, surface composition determination and depth-profile reconstructions by angle-resolved AES/XPS are discussed. Examples of novel techniques based on x-ray induced photoemission are considered. 相似文献
64.
A. V.?Nemukhin B. L.?Grigorenko A. V.?Rogov I. A.?TopolEmail author S. K.?Burt 《Theoretical chemistry accounts》2004,111(1):36-48
A complete cycle of chemical transformations for the serine protease prototype reaction is modeled following calculations with the flexible effective fragment quantum mechanical/molecular mechanical (QM/MM) method. The initial molecular model is based on the crystal structure of the trypsin–bovine pancreatic trypsin inhibitor complex including all atoms of the enzyme within approximately 15–18 Å of the oxygen center O of the catalytic serine residue. Several selections of the QM/MM partitioning are considered. Fractions of the side chains of the residues from the catalytic triad (serine, histidine and aspartic acid) and a central part of a model substrate around the C–N bond to be cleaved are included into the QM subsystem. The remaining part, or the MM subsystem, is represented by flexible chains of small effective fragments, whose potentials explicitly contribute to the Hamiltonian of the QM part, but the corresponding fragment–fragment interactions are described by the MM force fields. The QM/MM boundaries are extended over the C–C bonds of the peptides assigned to the QM subsystem in the enzyme, C–C and C–N bonds in model substrates. Multiple geometry optimizations have been performed by using the RHF/6-31G method in the QM part and OPLSAA or AMBER sets of MM parameters, resulting in a series of stationary points on the complex potential-energy surfaces. All structures generally accepted for the serine protease catalytic cycle have been located. Energies at the stationary points found have been recomputed at the MP2/6-31+G* level for the QM part in the protein environment. Structural changes along the reaction path are analyzed with special attention to hydrogen-bonding networks. In the case of a model substrate selected as a short peptide CH3(NHCO-CH2)2 – HN–CO–(CH2–NHCO)CH3 the computed energy profile for the acylation step shows too high activation energy barriers. The energetics of this rate-limiting step is considerably improved, if more realistic model for the substrate is considered, following the motifs of the ThrI11–GlyI12–ProI13-–CysI14–LysI15–AlaI16–ArgI17–IleI18–IleI19 sequence of the bovine pancreatic trypsin inhibitor. 相似文献
65.
Summary The various techniques and methodologies of thermal conductivity measurement have been conventionally based on the determination of the rate of directional heat flow through a material having a unit temperature differential between its opposing faces. The constancy of this rate depends on the material density, its thermal resistance and the heat flow path itself. The last of these variables contributes most significantly to the true value of steady-state axial and radial heat dissipation depending on the magnitude of transient thermal diffusivity along these directions. The purpose of this paper is to exemplify the above features by defined parameters of heat flow measurement by existing methodologies. No new method is proposed here. Importantly, the relationship between the rate of heat transfer, total heat transferred and thermal conductivity at a given temperature under steady-state conditions for a fixed heat flow path will be illustrated. 相似文献
66.
磺化酞菁铜多层膜体系是利用Langmuir-Blodgett技术制备的有序有机分子膜,它对于XPS测试有很好的稳定性,本文在固定电子出射角的条件下利用XPS方法研究了不同厚度的膜样品中Cu_((2(?))_(3/2))、Ni_(1(?))、S_(2p)峰强度的变化规律,讨论了膜内分子有序排列引起的散射效应对电子平均自由程的影响。 相似文献
67.
Summary The calculation of vibrational states using a gradient extremal path is discussed. Gradient extremal paths are defined by local criteria, which lead to stable solutions. This has certain advantages in comparison with a steepest-descent path, which is often difficult to determine accurately. For cases where a reaction path formalism is applicable, a path based on the gradient extremal concept gives results in close agreement with those obtained using traditional steepest-descent methods. We present algorithms for carrying out such calculations and also give some numerical results. 相似文献
68.
In this paper we propose a method for carrying out variational transition state theory calculations without first obtaining
a converged minimum-energy path (MEP). We illustrate the method in two ways, first of all by employing an unconverged MEP
and secondly by using a dynamically optimized distinguished reaction path. Preliminary tests of the algorithm for the reactions
OH+H2→H2O+H and C2H5→C2H4+H are very encouraging.
Received: 22 January 1997 / Accepted: 11 March 1997 相似文献
69.
J. Rodriguez-Añón J. Prouupin M. González-Añón L. Núñez-Regueira 《Journal of Thermal Analysis and Calorimetry》1998,52(3):1005-1012
The heating values of municipal solid waste generated in three towns with a population of less than 50 000, situated in Galicia
(Spain), were measured with a static bomb calorimeter. Samples of raw refuse were burnt either as received or after sorting
of the different combustible components. A study was made of samples from controlled and uncontrolled landfills.
The calorific values were compared with those corresponding to a commercial residual derived fuel in order to study the possibility
of using municipal solid waste as a source of recovered energy.
This revised version was published online in July 2006 with corrections to the Cover Date. 相似文献
70.
We present a method for computing classical Newtonian trajectories that minimize the path length or transit time from reactant
to product. Our approach is based on a generalization of the fast-marching method, which allows us to construct the solution
of the Hamilton-Jacobi equation for the action that optimizes the desired quantity. The resulting “reactive paths” can be
interpreted as reaction coordinates but, unlike more conventional choices, they contain dynamical information about the chemical
system of interest. 相似文献