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Wyszukujesz frazę "MD" wg kryterium: Temat


Wyświetlanie 1-5 z 5
Tytuł:
GPU implementation of atomic fluid MD simulation.
Autorzy:
Dawid, Aleksander
Powiązania:
https://bibliotekanauki.pl/articles/2197547.pdf
Data publikacji:
2022
Wydawca:
Politechnika Gdańska
Tematy:
MD simulabon
GPU
atomic fluid
MD parallel algorithm
Opis:
A computer simulation of an atomic fluid on a GPU was implemented using the CUDA architecture. It was shown that the programming model for efficient numerical computing applications was changing with the development of the CUDA architecture. The introduction of the L2 cache decreased the latency between the global GPU memory and the registers. The performed MD simulation using the global memory and registers showed that the average acceleration relative to the CPU reached 80 times for single-precision calculations. Usually, the shared block memory gives much better results for this kind of calculation. We have found that using the shared memory gives acceleration over 116 times in comparison to the CPU. It is about 49% faster than using the global memory and registers. It is shown here that the performance of generally available graphics cards for double-precision calculations is significantly lower than for single-precision calculations. The recorded double-precision acceleration relative to the CPU in our experiment averaged 6 and 7 times for the global and shared memory, respectively. We performed these calculations on two different CUDA enable device systems.
Źródło:
TASK Quarterly. Scientific Bulletin of Academic Computer Centre in Gdansk; 2022, 26, 1; 25-37
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
Tytuł:
Molecular dynamics study of temperature-induced structural changes in YBa2Cu3O7 crystal
Autorzy:
Bośko, J.
Sadowski, W.
Powiązania:
https://bibliotekanauki.pl/articles/1954521.pdf
Data publikacji:
1999
Wydawca:
Politechnika Gdańska
Tematy:
MD simulations
structure
phase transition
oxygen diffusion
trajectory
Opis:
The structure of YBa2Cu3O7 crystal has been studied with the aid of molecular-dynamics (MD) technique. A two-body model potentials proposed by Zhang and Catlow have been used in MD simulations performed in wide range of temperature. The temperature-induced orthorhombic-to-tetragonal phase transition is observed. The distruction of the arrangement of atoms in the CuO chains due to diffusion of oxygen atoms is observed. The diffusion coefficients are calculated, and their variation as a function of temperature is analysed. The activation energy is estimated.
Źródło:
TASK Quarterly. Scientific Bulletin of Academic Computer Centre in Gdansk; 1999, 3, 3; 293-302
1428-6394
Pojawia się w:
TASK Quarterly. Scientific Bulletin of Academic Computer Centre in Gdansk
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
The structure of rarefied and densified PbSiO3 glass: a molecular dynamics study
Autorzy:
Bergmański, G.
Białoskórski, M.
Rychcik-Leyk, M.
Witkowska, A.
Rybicki, J.
Mancini, G.
Frigio, S.
Feliziani, S.
Powiązania:
https://bibliotekanauki.pl/articles/1954073.pdf
Data publikacji:
2004
Wydawca:
Politechnika Gdańska
Tematy:
oxide glasses
structure of glasses
ring analysis
MD simulations
Opis:
The paper is a molecular dynamics (MD) study of the structure of rarefied and densified lead-silicate glass of the PbSiO3 composition. Simulations have been performed in the constant volume regime for systems with densities of 3000, 4000, 5000, 5970 (normal density), 7000 and 8000kg/m3, using a two-body potential (Born-Mayer repulsive forces and Coulomb forces due to full ionic charges). All the systems were initially prepared as well equilibrated hot melts, and then slowly cooled down to 300K. The information on short-range correlations was obtained in a conventional way (from radial and angular distribution functions), while the middle-range order was studied via cation-anion ring analysis, using our new programme for basal ring determination. The structure of rarefied and densified glasses is compared with the structure of the same glasses under normal conditions. Moreover, the present results on PbSiO3 glass are compared with the corresponding data previously obtained for rarefied and densified PbGeO3 glass (Rybicki et al. 2001 Comput. Met. Sci. Technol. 7 91-112).
Źródło:
TASK Quarterly. Scientific Bulletin of Academic Computer Centre in Gdansk; 2004, 8, 3; 393-412
1428-6394
Pojawia się w:
TASK Quarterly. Scientific Bulletin of Academic Computer Centre in Gdansk
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Molecular order and dynamics of 5CB liquid crystals in confined space - computer simulation
Autorzy:
Gwizdała, W.
Gburski, Z.
Powiązania:
https://bibliotekanauki.pl/articles/1940712.pdf
Data publikacji:
2015
Wydawca:
Politechnika Gdańska
Tematy:
liquid crystal
5CB
carbon nanostructure
nanotube
graphene
computer simulation
MD
second rank order parameter
Opis:
We studied the dynamical and structural properties of an important nematic 4-n-pentyl-4’-cyanobiphenyl (5CB) mesogen placed near carbon allotropes (graphene, nanotube), using modeling and molecular dynamics simulations (MD). Every investigated nanosystem (a free cluster of 5CB, a 5CB cluster confined in a single-walled carbon nanotube, 5CB mesogens located between two graphene sheets, a 5CB thin layer on a single-walled carbon nanotube, a thin layer of a 5CB molecules near graphene plane) contains a liquid crystal cluster consisting of 5CB molecules (22–98 molecules). We also performed a computer experiment for a 5CB bulk sample (196 5CB mesogens) with periodic boundary conditions. The following observables were calculated for several temperatures: mean square displacement, radial distribution function and second rank order parameter of 5CB clusters. The obtained results from MD simulations were discussed and compared with the experimental data.
Źródło:
TASK Quarterly. Scientific Bulletin of Academic Computer Centre in Gdansk; 2015, 19, 1; 35-64
1428-6394
Pojawia się w:
TASK Quarterly. Scientific Bulletin of Academic Computer Centre in Gdansk
Dostawca treści:
Biblioteka Nauki
Artykuł
    Wyświetlanie 1-5 z 5

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