Search results for "Abstract"
showing 10 items of 1959 documents
GEPOL: An improved description of molecular surfaces. I. Building the spherical surface set
1990
The algorithm used by the program GEPOL to compute the Molecular Surface (MS), as defined by Richards, is presented in detail. GEPOL starts like other algorithms from a set of spheres with van der Waals radii, centered on the atoms or group of atoms of the molecule. GEPOL computes the MS by first searching the spaces inaccessible to the solvent and consequently filling them with a new set of spheres. Here we study the behavior of the method with its parameters, presenting several examples of application.
Multiresolution Analysis for Meshes with Appearance Attributes
2005
International audience; We present a new multiresolution analysis framework for irregular meshes with attributes based on the lifting scheme. We introduce a surface prediction operator to compute the detail coefficients for the geometry and the attributes of the model. Attribute analysis gives appearance information to complete the geometrical analysis of the model. A set of experimental results are given to show the efficiency of our framework. We present two applications to adaptive visual-ization and denoising.
Workhardening adaptation of rigid-plastic structures
1976
The paper considers discrete rigid-plastic structures which are subjected to the action of loads varying quasi-statically within given limits. It studies the conditions for workhoardening adaptation, that is the conditions to ensure that the structure, after an initial rigid-plastic phase, shows a purely rigid behavior. The safety factor against the workhardening inadaptation is defined by two dual optimization problems. Some characteristic features of the yielding surface at failure are pointed out, using also a proper geometric description. Static and kinematic theorems, which are similar to those of shakedown theory, are given. A simple application concludes the paper.
On the range of the attenuated ray transform for unitary connections
2013
We describe the range of the attenuated ray transform of a unitary connection on a simple surface acting on functions and 1-forms. We use this to determine the range of the ray transform acting on symmetric tensor fields.
Vectorized ‘‘TOPO’’ Program for the Theoretical Simulation of Molecular Shape
1991
The TOPO program for theoretical simulation of molecular shape is presented here. Molecular shape is characterized by a set of electrostatic and geometrical descriptors and topological indices including the fractal dimension of the accessible surface. An atom-atom analysis of all descriptors has been implemented. The program has been adapted for the realization of high-performance computing. Results are reported for porphine and phthalocyanine molecules.
Quantitative atomic force microscopy
2017
A variety of atomic force microscopy (AFM) modes is employed in the field of surface science. The most prominent AFM modes include the amplitude modulation (AM) and the frequency modulation (FM) mode. Over the years, different ways for analyzing data acquired with different AFM modes have been developed, where each analysis is usually based on mode-specific assumptions and approximations. Checking the validity of the seemingly different approximations employed in the various analysis methods can be a tedious task. Moreover, a straightforward comparison of data analyzed with different methods can, therefore, be challenging. Here, we combine the existing evaluation methods which have been sep…
Commutators and diffeomorphisms of surfaces
2004
For any compact oriented surfacewe consider the group of diffeomorphisms ofwhich preserve a given area form. In this paper we show that the vector space of homogeneous quasi-morphisms on this group has infinite dimension. This result is proved by constructing explicitly and for each surface an infinite family of independent homogeneous quasi-morphisms. These constructions use simple arguments related to linking properties of the orbits of the diffeomorphisms.
Surface homeomorphisms with zero dimensional singular set
1998
We prove that if f is an orientation-preserving homeomorphism of a closed orientable surface M whose singular set is totally disconnected, then f is topologically conjugate to a conformal transformation.
Approximation of Continuous Media Models for Granular Systems Using Cellular Automata
2004
In this paper a new cellular automata model suitable for granular systems simulation is presented. The proposed model is shown to be equivalent to a particularization of the well known BCRE model of granular systems and a correspondence between the parameters of the presented model and the BCRE model is also set, allowing to fit these parameters for a given system. The model has the advantage over other cellular automata models of being more realistic in the behavior of the surface of heaps and slopes. The dynamics of the CA is analyzed in order to confirm that it also has one of the most important features of these systems, 1/f noise.
Computer simulations to approach surface tension by means of a simple mesoscopic mechanical model
2019
A small insect can stand or walk on water surface, drops of mercury do not spread on a solid surface, and a meniscus is formed at the free surface of a liquid contained in a thin vessel. These phenomena can be seen as macroscopic manifestations of molecular interactions and can be explained macroscopically in terms of surface tension. In this study, we deal with an approach to surface tension from a mechanical point of view, presenting a simple mesoscopic mechanical model of surface tension and the results of its implementation in numerical fluid dynamics simulations. Particularly, phenomena like droplet formation without gravity and with gravity when it can drop from a narrow hole like a t…