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61.
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
62.
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
63.
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
64.
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
65.
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
66.
周焕松 《数学物理学报(B辑英文版)》1998,(2)
1IntroductionIntillspaper,weare(follccrlledwitlltileexistellccofPositly(tsollltiollsoftilefollowillgnonhonlogelleousellipticProblclll:whereg(x)EL'(R'),g(:v)Z0alldg(x)t0,f(x,t)=h(x,t).hi=withb>0,h(x,t)EC(R=xR,R)alldtilefollowing(CI)-(C3)11old:(CI)sliphillM0.linljfl- x,h(T,t)(t--if-=011llif'orllllyforxeR2.hill}t:l-:,t)(axle(~ltJ')= lx,11lliforllllyl'Ora:6RZ.ltl~la(C3)ThereexistM>0,aE(0,1]sucllthatFOllowing[1,5],wesaythatf(x,t)=h(x,f… 相似文献
67.
E. Hatta H. Hosoi H. Akiyama T. Ishii K. Mukasa 《The European Physical Journal B - Condensed Matter and Complex Systems》1998,2(3):347-349
We have observed a remarkable two-armed spiral in the collapse process of a floating monolayer at the air-water interface
by phase contrast microscopy. This demonstrates that the floating monolayer as a form of soft condensed matter reorganizes
itself due to a certain kind of macroscopic or collective behavior of molecules as it collapses. This pattern formation is
caused by the breakdown of a critical dynamical balance between the deformation of solid domain and the applied surface pressure.
The fragility as well as the flexibility of the floating monolayer can be associated with the observed pattern growth. There
are also observed interesting, periodically arranged collections of molecules in numerous collapsed regions.
Received: 8 July 1997 / Accepted: 4 November 1997 相似文献
68.
Ricardo García-Pelayo Iván Salazar William C. Schieve 《Journal of statistical physics》1993,72(1-2):167-187
An analytically solvable model for sand avalanches of noninteracting grains of sand, based on the Chapman-Kolmogorov equations, is presented. For a single avalanche, distributions of lifetimes, sizes of overflows and avalanches, and correlation functions are calculated. Some of these are exponentials, some are power laws. Spatially homogeneous distributions of avalanches are also studied. Computer simulations of avalanches of interacting grains of sand are compared to the solutions to the Chapman-Kolmogorov equations. We find that within the range of parameters explored in the simulation, the approximation of noninteracting grains of sand is a good one. 相似文献
69.
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
70.