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991.
D.P. Woodruff 《Surface science》2002,500(1-3):147-171
The range of surface structural problems of interest in understanding the physics and chemistry of solid surfaces is reviewed with reference to the available methods and their strengths and limitations. Key challenges being addressed currently concern the achievable precision of measurements and their physical and chemical significance, and the complexity of the problems which may be solved. Past progress and future problems are illustrated with a series of examples ranging from the relaxation of simple clean metal surfaces through complex semiconductor reconstructions to large molecular adsorption and coadsorption systems and complex adsorbate-induced reconstructions. The strengths and limitations of scanning tunnelling microscopy as a complement to true quantitative structural methods are discussed, as is the role of chemical state specificity and elemental specificity in solving complex molecular adsorbate systems. 相似文献
992.
David Swanson William P. Ziemer 《Calculus of Variations and Partial Differential Equations》2002,14(1):69-84
Let be a connected open set, . We give a sufficient condition for a mapping , , to have the property that sgn is almost everywhere of one sign. Following the work of Müller, Spector, and Tang [MST], we give an application of our results
to the theory of non-linear elasticity.
Received: 13 October 2000 / Accepted: 23 January 2001 / Published online: 4 May 2001 相似文献
993.
Summary This paper uses Hamiltonian structures to study the problem of the limit of three-dimensional (3D) elastic models to shell
and rod models. In the case of shells, we show that the Hamiltonian structure for a three-dimensional elastic body converges,
in a sense made precise, to that for a shell model described by a one-director Cosserat surface as the thickness goes to zero.
We study limiting procedures that give rise to unconstrained as well as constrained Cosserat director models. The case of
a rod is also considered and similar convergence results are established, with the limiting model being a geometrically exact
director rod model (in the framework developed by Antman, Simo, and coworkers). The resulting model may or may not have constraints,
depending on the nature of the constitutive relations and their behavior under the limiting procedure.
The closeness of Hamiltonian structures is measured by the closeness of Poisson brackets on certain classes of functions,
as well as the Hamiltonians. This provides one way of justifying the dynamic one-director model for shells. Another way of
stating the convergence result is that there is an almost-Poisson embedding from the phase space of the shell to the phase
space of the 3D elastic body, which implies that, in the sense of Hamiltonian structures, the dynamics of the elastic body
is close to that of the shell. The constitutive equations of the 3D model and their behavior as the thickness tends to zero
dictates whether the limiting 2D model is a constrained or an unconstrained director model.
We apply our theory in the specific case of a 3D Saint Venant-Kirchhoff material andderive the corresponding limiting shell and rod theories. The limiting shell model is an interesting Kirchhoff-like shell model
in which the stored energy function is explicitly derived in terms of the shell curvature. For rods, one gets (with an additional
inextensibility constraint) a one-director Kirchhoff elastic rod model, which reduces to the well-known Euler elastica if
one adds an additional single constraint that the director lines up with the Frenet frame.
This paper is dedicated to the memory of Juan C. Simo
This paper was solicited by the editors to be part of a volume dedicated to the memory of Juan Simo. 相似文献
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Summary Multiconfigurational second order perturbation theory (CASSCF/CASPT2) has been used to investigate the dependence of computed valence excitation energies and transition moments on the basis sets. Pyrazine has been selected as the test molecule. Atomic normal orbital (ANO) type basis sets are used throughout. Contractions of the structure (4s3p1d/2s) are found to be an optimal compromise between the quality and the size of the calculations and are capable of yielding results virtually identical to more extended basis sets. 相似文献
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