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Tytuł:
Effect of doping on time-of-flight transient currents in twin crystalline layers: a Monte-Carlo study
Autorzy:
Rybicki, J.
Powiązania:
https://bibliotekanauki.pl/articles/1941715.pdf
Data publikacji:
2000
Wydawca:
Politechnika Gdańska
Tematy:
hopping transport
time-of-flight experiment
Monte Carlo methods
Opis:
In the paper we present the results of the Monte Carlo simulations of time-of-flight transient currents in hopping systems containing various, concentrations of transport-active centres placed in an inert matrix, and doped with various concentrations of additional transport-active centres, characterised by a different ionisation potential than the host transport centres. Such hopping centre distribution can be found in molecularly doped organic crystals. The carriers are allowed to jump between localised states of two kinds: the host transport sites of concentration c/sub 0/, and the additional doping sites of concentration c/sub d/. We deal only with the dependence of the carrier mobility on doping level, and on the difference of ionisation potentials between the host and dopant centres, at fixed external field and temperature. The results of simulations performed for various dopings, and various hopping sites distributions in energy, are discussed. The carrier jump statistics is discussed in detail.
Źródło:
TASK Quarterly. Scientific Bulletin of Academic Computer Centre in Gdansk; 2000, 4, 1; 33-48
1428-6394
Pojawia się w:
TASK Quarterly. Scientific Bulletin of Academic Computer Centre in Gdansk
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Nanomechanical properties of metallic fcc nanorods from molecular simulations with the Sutton-Chen force field
Autorzy:
Białoskorski, M.
Rybicki, J.
Powiązania:
https://bibliotekanauki.pl/articles/1933985.pdf
Data publikacji:
2012
Wydawca:
Politechnika Gdańska
Tematy:
nanorods
nanomechanical properties
elastic constants
plasticity
Opis:
Basic elastic constants (Young’s modulus, Poisson’s ratio, shear modulus) were determined for several monocrystalline, metallic (Ni, Cu, Pt, Au) nanorods using molecular dynamics with the Sutton-Chen force field. Stress-strain curves were also calculated and discussed.
Źródło:
TASK Quarterly. Scientific Bulletin of Academic Computer Centre in Gdansk; 2012, 16, 1-2; 97-133
1428-6394
Pojawia się w:
TASK Quarterly. Scientific Bulletin of Academic Computer Centre in Gdansk
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
A new program package for structural analysis of computer simulated solids
Autorzy:
Bergmański, G.
Rybicki, J.
Mancini, G.
Powiązania:
https://bibliotekanauki.pl/articles/1954546.pdf
Data publikacji:
2000
Wydawca:
Politechnika Gdańska
Tematy:
ring analysis
structure of matter
molecular dynamics
computer modelling
Opis:
The opportunity to gain detailed information on representative set of rings and chains of atoms is of great importance in the analysis of medium-range order in the computer simulated structures of solids. A new program package (ANELLI) for ring and chain analysis of computer simulated atomic structures is presented. The paper includes detailed description of input and output files. The package presentation is followed by exemplary results obtained using our programs.
Źródło:
TASK Quarterly. Scientific Bulletin of Academic Computer Centre in Gdansk; 2000, 4, 4; 555-573
1428-6394
Pojawia się w:
TASK Quarterly. Scientific Bulletin of Academic Computer Centre in Gdansk
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
A new program package for structural analysis of computer simulated solids
Autorzy:
Bergmański, G.
Rybicki, J.
Mancini, G.
Powiązania:
https://bibliotekanauki.pl/articles/1954549.pdf
Data publikacji:
2000
Wydawca:
Politechnika Gdańska
Tematy:
ring analysis
structure of matter
molecular dynamics
computer modelling
Opis:
The opportunity to gain detailed information on representative set of rings and chains of atoms is of great importance in the analysis of medium-range order in the computer simulated structures of solids. A new program package (ANELLI) for ring and chain analysis of computer simulated atomic structures is presented. The paper includes detailed description of input and output files. The package presentation is followed by exemplary results obtained using our programs.
Źródło:
TASK Quarterly. Scientific Bulletin of Academic Computer Centre in Gdansk; 2000, 4, 4; 555-573
1428-6394
Pojawia się w:
TASK Quarterly. Scientific Bulletin of Academic Computer Centre in Gdansk
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Model angular distribution functions in CA3, CA4 and CA6 structural units of glassy systems
Autorzy:
Bergmański, G.
Feliziani, S.
Rybicki, J.
Powiązania:
https://bibliotekanauki.pl/articles/1933172.pdf
Data publikacji:
2007
Wydawca:
Politechnika Gdańska
Tematy:
structure of matter
disordered systems
short-range order
stochastic geometry
Opis:
We have calculated model partial angular distribution functions (pADFs) in CA3, CA4 and CA6 structural units, i. e. an equilateral triangle with three vertical anions, A, and a central cation, C, a regular tetrahedron with four vertical anions, A, and a central cation, C and a square bipyramid with six vertical anions, A, and a central cation, C. The model pADFs were calculated employing a simple Monte Carlo procedure: the ions were being shifted at random within 3D spheres of radius r with uniform probability density and the AAA, ACA and CAA angles were calculated for each random configuration. Repeating the calculation 10(8) - 10(9) times produced smooth probability densities for the angles' values. Conventional reference data so obtained can be applied to estimate the overall degree of deformation of the considered structural units in numerically simulated materials.
Źródło:
TASK Quarterly. Scientific Bulletin of Academic Computer Centre in Gdansk; 2007, 11, 3; 185-195
1428-6394
Pojawia się w:
TASK Quarterly. Scientific Bulletin of Academic Computer Centre in Gdansk
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
MD simulations of ultraprecision machining of fcc monocrystals
Autorzy:
Rychcik-Leyk, M.
Białoskorski, M.
Dziedzic, J.
Rybicki, J.
Powiązania:
https://bibliotekanauki.pl/articles/1943186.pdf
Data publikacji:
2010
Wydawca:
Politechnika Gdańska
Tematy:
nanomachining
nanocutting
nanomechanical properties
nanoplasticity
Opis:
In technical sciences, the term "machining" refers to the process of forming an object into a desired shape and size, with a desired quality of surface, by removing layers of its material by means of a cutting tool. The paper describes research on ultra-precision machining (UPM), where the abovementioned process takes place on the atomic level and involves systems (a machined object and a tool) several dozen nanometers in size. Three-dimensional computer simulations (virtual experiments) of UPM of monocrystalline copper with an infinitely hard tool were performed utilizing the classical molecular dynamics (MD) method with a many-body potential to describe the interatomic interactions. Among the examined issues were: the effect of the tool shape, machining speed and depth on the obtained workmaterial surfaces, and on the stresses, slip patterns and local temperature increases generated during the process.
Źródło:
TASK Quarterly. Scientific Bulletin of Academic Computer Centre in Gdansk; 2010, 14, 1-2; 35-167
1428-6394
Pojawia się w:
TASK Quarterly. Scientific Bulletin of Academic Computer Centre in Gdansk
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
The structure of Pb-PbO-SiO2 glass via molecular dynamics simulation
Autorzy:
Rybicki, J.
Witkowska, A.
Bergmański, G.
Mancini, G.
Feliziani, S.
Powiązania:
https://bibliotekanauki.pl/articles/1954650.pdf
Data publikacji:
2022-01-20
Wydawca:
Politechnika Gdańska
Tematy:
lead-silicate glasses
oxide glasses
medium-range order
ring analysis
molecular dynamics simulations
Opis:
The paper is dedicated to a molecular dynamics (MD) study of the structure of partially reduced lead-silicate glass of composition 1Pb 1PbO 1SiO2. The simulations have been performed in the constant volume regime, using a two-body potential (Born-Mayer repulsive forces, and Coulomb forces due to full ionic charges). The system was initially prepared as a well equilibrated hot melt, and then slowly cooled down to 300K. The information on short-range correlations were obtained in a conventional way (from pair and angular distribution functions), while the medium-range order was studied via cation-anion ring analysis. In the paper, the short- and medium-range order in the simulated system is discussed and compared with the structure of a glassy completely reduced system, i.e. 2Pb 1SiO2 and unreduced one, i.e. 2PbO 1SiO2 glass.
Źródło:
TASK Quarterly. Scientific Bulletin of Academic Computer Centre in Gdansk; 2003, 7, 2; 243-256
1428-6394
Pojawia się w:
TASK Quarterly. Scientific Bulletin of Academic Computer Centre in Gdansk
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Simulation of fluid flow with interacting particles
Autorzy:
Górecki, R.
Mars, M.
Alda, W.
Fioretti, L.
Rybicki, J.
Powiązania:
https://bibliotekanauki.pl/articles/1964083.pdf
Data publikacji:
2001
Wydawca:
Politechnika Gdańska
Tematy:
computational fluid dynamics CFD
particle methods
porous media
sedimentation
Opis:
In the paper a method for modeling flows in the presence of interacting particles is briefly presented. The method is based on merging classical, continuous approach of numerical solution of Navier-Stokes equations on the 2D mesh with discrete particles interacting with the fluid and among themselves by means of central and friction forces. Several sample simulations have been described presenting the flow through porous medium and convection flow driven by sedimentation.
Źródło:
TASK Quarterly. Scientific Bulletin of Academic Computer Centre in Gdansk; 2001, 5, 1; 59-69
1428-6394
Pojawia się w:
TASK Quarterly. Scientific Bulletin of Academic Computer Centre in Gdansk
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Length distribution of fuzzy-end segments
Autorzy:
Frigio, S.
Cosimi, G.
Bergmański, G.
Urbańska-Galewska, E.
Rybicki, J.
Powiązania:
https://bibliotekanauki.pl/articles/1955329.pdf
Data publikacji:
2006
Wydawca:
Politechnika Gdańska
Tematy:
fuzzy-end segments
stochastic geometry
Opis:
We have calculated and discussed the probability density distributions of lengths of fuzzy-end segments, i. e. segments the ends of which assume random positions. We per-formed our calculations for several simple cases in 1, 2 and 3 dimensions: one end fixed, the other assuming a random position, and both ends at random positions. The obtained statistical data may serve as reference data for calculations of stochastic-geometrical properties of complex systems, such as conformations of complicated bolted construc-tions with clearances (in structure mechanics) or energy transfer processes between molecules in diluted systems (in physics).
Źródło:
TASK Quarterly. Scientific Bulletin of Academic Computer Centre in Gdansk; 2006, 10, 3; 291-309
1428-6394
Pojawia się w:
TASK Quarterly. Scientific Bulletin of Academic Computer Centre in Gdansk
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Surface diffusion and cluster formation of gold on the silicon (111)
Autorzy:
Plechystyy, V.
Shtablavyi, I.
Rybacki, K.
Winczewski, S.
Mudry, S.
Rybicki, J.
Powiązania:
https://bibliotekanauki.pl/articles/952460.pdf
Data publikacji:
2020
Wydawca:
Stowarzyszenie Komputerowej Nauki o Materiałach i Inżynierii Powierzchni w Gliwicach
Tematy:
molecular dynamics
surface diffusion
clusters
atomic monolayer
activation energy
dynamika molekularna
dyfuzja powierzchniowa
klastry
monowarstwa atomowa
energia aktywacji
Opis:
Purpose: Investigation of the gold atoms behaviour on the surface of silicon by molecular dynamics simulation method. The studies were performed for the case of one, two and four atoms, as well as incomplete and complete filling of gold atoms on the silicon surface. Design/methodology/approach: Investigations were performed by the method of molecular dynamics simulation using the Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS). MEAM potential of interatomic interaction was used for modelling. Molecular dynamic simulations were carried out in isothermal-isobaric ensemble (NpT) with a timestep 1.0 fs. Findings: As a result of studies, the preferred interaction between gold atoms and the formation of clusters at temperatures up to 800 K was revealed. Analysis of the temperature dependences of the number of large jumps of atoms made it possible to calculate the activation energy of a single jump. It was found that activation energy of single atomic displacement decreases with increasing number of gold atoms. Research limitations/implications: Only a limited number of sets of atoms were used in the study. It is possible that for another combination of atoms and a larger substrate surface, the formation of gold nanoislands on the silicon surface can be observed, which requires further research. Practical implications: The research results can be used to select the modes of gold sputtering to create gold nanoislands or nanopillars on the silicon surface. Originality/value: Computer modelling of the behaviour of gold atoms on the surface of silicon with the possibility of their self-organization and cluster formation was performed for the first time.
Źródło:
Journal of Achievements in Materials and Manufacturing Engineering; 2020, 101, 2; 49-59
1734-8412
Pojawia się w:
Journal of Achievements in Materials and Manufacturing Engineering
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:
2D simulations of liquid percolation through model porous media: preliminary MD and DPD results
Autorzy:
Rychcik, M.
Bośko, J.
Rybicki, J.
Alda, W.
Dzwinel, W.
Mancini, G.
Fioretti, L.
Powiązania:
https://bibliotekanauki.pl/articles/1964080.pdf
Data publikacji:
2001
Wydawca:
Politechnika Gdańska
Tematy:
2D flow simulations
particle methods
molecular dynamics
dissipative particle dynamics method
Opis:
In the paper we make a short overview of computer models based on particle approach, which can be suitable for the simulation of fluid flow through porous media. We concentrate on Molecular Dynamics (MD) and Dissipative Particle Dynamics (DPD) methods. We describe main features of our simulation programs, and present and discuss preliminary results of MD and DPD simulations of 2D fluid flow through a simple model rigid porous media. The paper aims at the evaluation of the applicability of MD and DPD methods for simulations of liquid flows in media of complicated geometry.
Źródło:
TASK Quarterly. Scientific Bulletin of Academic Computer Centre in Gdansk; 2001, 5, 1; 85-97
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:
Storage capacity of depleted gas reservoirs for carbon dioxide sequestration - material balance approach
Ocena pojemności magazynowej sczerpanych złóż gazu ziemnego w aspekcie sekwestracji dwutlenku węgla
Autorzy:
Blicharski, J.
Rybicki, C.
Powiązania:
https://bibliotekanauki.pl/articles/299596.pdf
Data publikacji:
2010
Wydawca:
Akademia Górniczo-Hutnicza im. Stanisława Staszica w Krakowie. Wydawnictwo AGH
Tematy:
dwutlenek węgla
sekwestracja
bilans masowy
złoża gazu
carbon dioxide
sequestration methods
material balance
gas reservoir
Opis:
In order to prevent CO2 concentrations in the atmosphere rising to unacceptable levels, carbon dioxide can be separated from the flue gas, for example from a power plants and subsequently sequestrated. Different technologies for carbon dioxide sequestration can be proposed. They are: - storage in depleted gas reservoirs, - storage in oceans and aquifers, - sequestration CO2 by means of so-called "mineral CO2 sequestration". A depleted gas reservoir represents an attractive target for carbon sequestration for several reasons. It contains a geological trap, transport and injection infrastructure. Moreover CO2 injection can be thought as enhance gas production either by re-pressurization or pressure maintenance. The purpose of this paper is to evaluate storage capacity of carbon dioxide in a depleted gas reservoir in relation to the recovery factor of hydrocarbons. A material balance equation for CO2 sequestration proposed by Lawal and Frailey (Lawal, Frailey, 2004) was modified to predict a CO2 sequestration volumes. On the basis of derived material balance equation there were made calculations for a chosen natural gas reservoir.
W celu obniżenia wzrostu koncentracji dwutlenku węgla w atmosferze może on być wychwytywany z gazów spalinowych pochodzących głównie ze stacjonarnych źródeł emisji, np. elektrociepłowni, i składowany w formacjach geologicznych. Istnieje wiele potencjalnych technologii sekwestracji dwutlenku węgla m.in.: w sczerpanych złożach gazu ziemnego, w geologicznych strukturach zawodnionych, na dnach oceanów i inne. Sczerpane złoża gazu ziemnego stanowią naturalne zbiorniki geologiczne i mogą być wykorzystane do celów sekwestracji CO2, za czym przemawiają następujące fakty: stanowią one naturalne szczelne pułapki geologiczne, posiadają infrastrukturę wgłębną i napowierzchniową, ponadto zatłaczanie CO2 do sczerpanych złóż pozwoli na uzyskanie większego stopnia sczerpania węglowodorów przez podtrzymywanie czy też podniesienie ciśnienia złożowego. Celem artykułu jest przedstawienie metodyki oceny pojemności magazynowej głównie sczerpanych złóż gazu z zastosowaniem metod bilansu masowego. Autorzy dokonali modyfikacji modelu bilansu masowego zaproponowanego przez autorów (Lawal, Frailey, 2004) do sekwestracji CO2 w złożach gazu w celu określenia ich pojemności magazynowych. Przeprowadzono także obliczenia dotyczące przykładowego złoża znajdującego się w końcowej fazie eksploatacji.
Źródło:
Wiertnictwo, Nafta, Gaz; 2010, 27, 4; 691-699
1507-0042
Pojawia się w:
Wiertnictwo, Nafta, Gaz
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Analytical prediction model of UGS performance
Autorzy:
Blicharski, J.
Rybicki, C.
Stec, G.
Powiązania:
https://bibliotekanauki.pl/articles/298635.pdf
Data publikacji:
2014
Wydawca:
Akademia Górniczo-Hutnicza im. Stanisława Staszica w Krakowie. Wydawnictwo AGH
Tematy:
underground gas storage
gas withdrawal
working and base gas capacity
vertical and horizontal well deliverability
Opis:
The purpose of underground gas storage in porous media is to allow compensation for peak shaving in gas consumption. Especially during the winter months, the stored gas must then be supplied at fuli capacity for short periods. Currently storage capacities of existing UGS facilities in Poland are not fully sufficient for proper regulation of gas demand. The more they do not overcome long term limitation in gas supply from import. There is therefore a need for increasing capacity of existing UGS or development of new ones. This paper presents an analytical model based on equations of material balance combined with well inflow and tubing performance equations for modeling gas storage operations. Presented model was used to maximize the capacity and efficiency of natural gas storage developed in partially depleted gas fields located in the region of south-eastern Poland for a given reservoir/well configuration. On the basis of this model variant scenario of gas storage operation with the use of vertical and horizontal wells were demonstrated.
Źródło:
AGH Drilling, Oil, Gas; 2014, 31, 2; 325-339
2299-4157
2300-7052
Pojawia się w:
AGH Drilling, Oil, Gas
Dostawca treści:
Biblioteka Nauki
Artykuł
Wyświetlanie 1-15 z 26

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