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    Wyświetlanie 1-4 z 4
    Tytuł:
    A new program for radical tessellation construction and analysis
    Autorzy:
    Laskowski, R.
    Powiązania:
    https://bibliotekanauki.pl/articles/1954547.pdf
    Data publikacji:
    2000
    Wydawca:
    Politechnika Gdańska
    Tematy:
    radical tessellation
    stochastic geomerty
    structure recognition
    computer modelling
    Opis:
    The purpose of the work is to describe use of the computer program SIMPL designed for construction and analysis of radical tessellations of any computer simulated sample. The radical polyhedra (RP) Gellatly and Finney, J. Non-Cryst. Solids, vol. 50, p. 313 (1982) can be considered as a generalization of the Voronoi polyhedra more widely used in literature. An RP is a minimal polyhedron whose faces are sets of such points that distances from the points to tangent points of two neighboring atomic spheres are equal. The tessellation technique is a very effective tool for structural analysis of computer simulated samples, giving a great amount of easily accessible information. SIMPL allows to construct an RP network for a defined system and analyze the shape, composition and mutual geometrical relation of radical polyhedra and radical simplices. Implemented capabilities give, for example, the possibility of recognizing an atomic environments' shape and investigating the non-local order in computer simulated materials. The pattern recognition technique Laskowski R. et al., TASK Quart., vol. 1, p. 96 (1997) is based on analysis of the shape of the radical polyhedra, and contraction of short edges and small faces of the polyhedra. Non-local order analysis involves geometric relations between tessellation simplices.
    Źródło:
    TASK Quarterly. Scientific Bulletin of Academic Computer Centre in Gdansk; 2000, 4, 4; 531-553
    1428-6394
    Pojawia się w:
    TASK Quarterly. Scientific Bulletin of Academic Computer Centre in Gdansk
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    A new program for radical tessellation construction and analysis
    Autorzy:
    Laskowski, R.
    Powiązania:
    https://bibliotekanauki.pl/articles/1954550.pdf
    Data publikacji:
    2000
    Wydawca:
    Politechnika Gdańska
    Tematy:
    radical tessellation
    stochastic geomerty
    structure recognition
    computer modelling
    Opis:
    The purpose of the work is to describe use of the computer program SIMPL designed for construction and analysis of radical tessellations of any computer simulated sample. The radical polyhedra (RP) Gellatly and Finney, J. Non-Cryst. Solids, vol. 50, p. 313 (1982) can be considered as a generalization of the Voronoi polyhedra more widely used in literature. An RP is a minimal polyhedron whose faces are sets of such points that distances from the points to tangent points of two neighboring atomic spheres are equal. The tessellation technique is a very effective tool for structural analysis of computer simulated samples, giving a great amount of easily accessible information. SIMPL allows to construct an RP network for a defined system and analyze the shape, composition and mutual geometrical relation of radical polyhedra and radical simplices. Implemented capabilities give, for example, the possibility of recognizing an atomic environments' shape and investigating the non-local order in computer simulated materials. The pattern recognition technique Laskowski R. et al., TASK Quart., vol. 1, p. 96 (1997) is based on analysis of the shape of the radical polyhedra, and contraction of short edges and small faces of the polyhedra. Non-local order analysis involves geometric relations between tessellation simplices.
    Źródło:
    TASK Quarterly. Scientific Bulletin of Academic Computer Centre in Gdansk; 2000, 4, 4; 531-553
    1428-6394
    Pojawia się w:
    TASK Quarterly. Scientific Bulletin of Academic Computer Centre in Gdansk
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    The influence of low density behaviour of state equation on lattice inverted pair potential for lead
    Autorzy:
    Laskowski, R.
    Chybicki, M.
    Powiązania:
    https://bibliotekanauki.pl/articles/1954520.pdf
    Data publikacji:
    1999
    Wydawca:
    Politechnika Gdańska
    Tematy:
    lattice inversion technique
    pair potential
    molecular simulations
    Opis:
    A pair potential for lead (Pb) is extracted from the ab-initio energy-volume data using the lattice inversion procedure of Carlsson and co-workers [Phil. Mag. 41 (1980), p. 241]. Because of a limited accuracy of the ab-initio techniques, we extrapolate the energy-volume data for low-density systems with suitable analytical tail functions. We discuss the dependence of the molecular dynamics (MD) simulation structural results and the elastic modules on the choice of the cohesive energy tail function. The MD-simulated radial distribution functions (RDFs), obtained for several energy tails, in several temperatures are discussed.
    Źródło:
    TASK Quarterly. Scientific Bulletin of Academic Computer Centre in Gdansk; 1999, 3, 3; 303-312
    1428-6394
    Pojawia się w:
    TASK Quarterly. Scientific Bulletin of Academic Computer Centre in Gdansk
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    Short- and medium-range order in bismuth-silicate glasses: a solecular dynamics study
    Autorzy:
    Witkowska, A.
    Rybicki, J.
    Laskowski, R.
    Mancini, G.
    Feliziani, S.
    Alda, W.
    Powiązania:
    https://bibliotekanauki.pl/articles/1954531.pdf
    Data publikacji:
    1999
    Wydawca:
    Politechnika Gdańska
    Tematy:
    structure of matter
    oxide glasses
    MD simulations
    Opis:
    We report on the results of classical molecular dynamics (MD) simulations of str ucture of amorphous 15 Bi2O3 85 SiO2 [% mol] and 40 Bi2O3 60 SiO2 [% mol], and their totally reduced forms, 15 Bi2 85 SiO2 [% mol], and 40 Bi2 60 SiO2 [% mol], respectively. The simulations have been perfo rmed in the isobaric-isoenthalpic ensemble, using a two-body interaction potential. The set of the potential parameters was constructed as a suitable com bination of the parameters which were previously proposed for pure Bi2O3, and SiO2. Both unreduced, and reduced sy stems were initially prepared as well equilibrated hot melts, and then slowly co oled down to 300K. The structural information from the MD simulations was obtained from radial and angular distribution functions, static structural factors, Voronoi polyhedra sta tistics, and ring analysis. The simulation results can be summarised as follows. In unreduced glass with 15% [mol] Bi2O3 contents, the silicon structural units (mainly regular tetrahedra) form continuous network, whereas in 40% [mol] Bi2O3 glass these units are disconnected. In both unreduced systems Bi ions have mainly six-fold oxygen co-ordination, and no dominating structural unit can be individuated. However, the distorted bismu th units form a continuous network. In both totally reduced glasses (15% Bi2 85% SiO2, and 40% Bi2 60% SiO2 [% mol]), the silica network is built entirely from corner shari ng SiO4 tetrahedra. The structure of the silica subsystem is similar to that of pure *-SiO2. After the reduction, the Bi-Bi co-ordination significantly increases, whereas the first neighbour distance decreases. Moreover, partial static structural fact ors for Bi-Bi pairs indicate that the medium-range order in reduced glasses exhi bits greater periodicity than in unreduced glasses. Neutral Bi atoms form small clusters within the silica matrix.
    Źródło:
    TASK Quarterly. Scientific Bulletin of Academic Computer Centre in Gdansk; 1999, 3, 2; 239-254
    1428-6394
    Pojawia się w:
    TASK Quarterly. Scientific Bulletin of Academic Computer Centre in Gdansk
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
      Wyświetlanie 1-4 z 4

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