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51.
52.
XiaoMinSUN DaChengFENG ZhengTingCAI 《中国化学快报》2004,15(6):749-752
For the Na I2 collision system, theoretical study is performed on the QCISD(T) level by using ab initio method. The ab initio potential energy surfaces are got and on them the long-lived complexes are found and optimized. These results verify the crossed molecule beam experimental phenomenon and the detailed geometry structures are given for the first time. The role of the complexes in the reaction path is also described in detail. 相似文献
53.
The adsorption of asymmetrical triblock copolymers from a non-selective solvent on solid surface has been studied by using Scheutjens-Fleer mean-field theory and Monte Carlo simulation method on lattice model. The main aim of this paper is to provide detailed computer simulation data, taking A8-kB20Ak as a key example, to study the influence of the structure of copolymer on adsorption behavior and make a comparison between MC and SF results. The simulated results show that the size distribution of various configurations and density-profile are dependent on molecular structure and adsorption energy. The molecular structure will lead to diversity of adsorption behavior. This discrepancy between different structures would be enlarged for the surface coverage and adsorption amount with increasing of the adsorption energy. The surface coverage and the adsorption amount as well as the bound fraction will become larger as symmetry of the molecular structure becomes gradually worse. The adsorption layer becomes thicker with increasing of symmetry of the molecule when adsorption energy is smaller but it becomes thinner when adsorption energy is higher. It is shown that SF theory can reproduce the adsorption behavior of asymmetrical triblock copolymers. However, systematic discrepancy between the theory and simulation still exists.The approximations inherited in the mean-filed theory such as random mixing and the allowance of direct back folding may be responsible for those deviations. 相似文献
54.
Jayanth R. Banavar Oscar Gonzalez John H. Maddocks Amos Maritan 《Journal of statistical physics》2003,110(1-2):35-50
Physical strands or sheets that can be modelled as curves or surfaces embedded in three dimensions are ubiquitous in nature, and are of fundamental importance in mathematics, physics, biology, and engineering. Often the physical interpretation dictates that self-avoidance should be enforced in the continuum model, i.e., finite energy configurations should not self-intersect. Current continuum models with self-avoidance frequently employ pairwise repulsive potentials, which are of necessity singular. Moreover the potentials do not have an intrinsic length scale appropriate for modelling the finite thickness of the physical systems. Here we develop a framework for modelling self-avoiding strands and sheets which avoids singularities, and which provides a way to introduce a thickness length scale. In our approach pairwise interaction potentials are replaced by many-body potentials involving three or more points, and the radii of certain associated circles or spheres. Self-interaction energies based on these many-body potentials can be used to describe the statistical mechanics of self-interacting strands and sheets of finite thickness. 相似文献
55.
The authors study the bifurcation problems of rough heteroclinic loop connecting three saddle points for the case β1 > 1, β2 > 1, β3 < 1 and β1β2β3 < 1. The existence, number, coexistence and incoexistence of 2-point-loop, 1-homoclinic orbit and 1-periodic orbit are studied. Meanwhile, the bifurcation surfaces and existence regions are given. 相似文献
56.
K. S. Birdi 《Colloid and polymer science》1997,275(6):561-566
The surface tension versus temperature data of homologous series of n-alkanes and n-alkenes is analyzed. Critical temperatures are shown to be predicted from these data, with a very high precision, after some
corrections are made. The corrections are shown to arise from the effect of the critical pressure on the extrapolated data
to surface tension approaching zero.
Received: 29 October 1996 Accepted: 13 December 1996 相似文献
57.
A novel type of corner reflector for the reflection of surface plasmon polariton (SPP) is proposed. The reflector consists
of two layers of compensatory media whose permittivity and permeability take opposite signs to that of the corresponding layer
of the SP waveguide. By rigorously solving Maxwell's equations, the reflected SPP is proved to exist. The transverse wave
vector of the reflected SPP is always antiparallel to that of the incident SPP and no phase retardation is introduced. 相似文献
58.
Europium (Eu+) ions were confined in a Paul trap and detected by non-destructive method. Storage time of Eu+ ions achieved in vacuum was improved by orders of magnitude employing buffer gas cooling. The experimentally detected signal
was fitted to the ion response signal and the total number of ions trapped was estimated. It is found that the peak signal
amplitude as well as the product of FWHM and the peak signal amplitude is proportional to the total number of trapped ions.
The trapped ion secular frequency was swept at different rates and its effect on the absorption line profile was studied both
experimentally and theoretically. 相似文献
59.
Many recent algorithmic approaches involve the construction of a differential equation model for computational purposes, typically
by introducing an artificial time variable. The actual computational model involves a discretization of the now time-dependent differential system, usually
employing forward Euler. The resulting dynamics of such an algorithm is then a discrete dynamics, and it is expected to be
“close enough” to the dynamics of the continuous system (which is typically easier to analyze) provided that small – hence
many – time steps, or iterations, are taken. Indeed, recent papers in inverse problems and image processing routinely report
results requiring thousands of iterations to converge. This makes one wonder if and how the computational modeling process
can be improved to better reflect the actual properties sought.
In this article we elaborate on several problem instances that illustrate the above observations. Algorithms may often lend
themselves to a dual interpretation, in terms of a simply discretized differential equation with artificial time and in terms
of a simple optimization algorithm; such a dual interpretation can be advantageous. We show how a broader computational modeling
approach may possibly lead to algorithms with improved efficiency.
AMS subject classification (2000) 65L05, 65M32, 65N21, 65N22, 65D18 相似文献
60.
An infinite row of periodically spaced, identical rigid circularcylinders is excited by an acoustic line source which is parallelto the generators of the cylinders. A method for calculatingthe scattered field accurately and efficiently is presented.When the cylinders are sufficiently close together, Rayleigh–Blochsurface waves that propagate energy to infinity along the arrayare excited. An expression is derived which enables the amplitudesof these surface waves to be computed without requiring thesolution to the full scattering problem. 相似文献