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1
Content available remote Computer Simulation of the Dynamic Behavior of Double Polymer Brush-Solvent Systems
Hałagan K., Banaszak M., Jung J., Polanowski P., Sikorski A.
Computational Methods in Science and Technology
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2021
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Vol. 27, No. 4
141--149
EN
Opposing polymer brush systems were investigated by computer simulations. In a coarse-grained model, chains were restricted to a face-centered cubic lattice with the excluded volume interactions only. The macromolecules were grafted onto two parallel impenetrable surfaces. The dynamic properties of these systems were studied by means of Monte Carlo simulations. The Dynamic Lattice Liquid model and a highly efficient parallel machine ARUZ were employed, which enabled studying large systems at long time scales. The influence of the surface grating density on the system dynamic was shown and discussed. It was demonstrated that the self-diffusion coefficient of solvent depended strongly on the grafting density.
2
Content available remote Technology of Real-World Analyzers (TAUR) and its practical application
Jung J., Kiełbik R., Hałagan K., Polanowski P., Sikorski A.
Computational Methods in Science and Technology
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2020
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Vol. 26, No. 3
69--75
EN
The article describes the most important details of the project for reconfigurable construction of dedicated electronic machines intended for performing analyses of phenomena that occur in multi-component systems containing at least several million mutually interacting elements. Devices built in the presented technology can be characterized by the use of reconfigurable integrated circuits, spatial construction ensuring scalability, a redundant panel system as well as specially developed data transmission and work control systems. Machines work in a parallel manner and can solve problems in various fields of science and technology by competing with the speed of data processing with the latest supercomputing systems. As an example, we present details of the ARUZ machine containing 26,000 FPGAs, which was made using this technology.
3
Content available remote Short discussion of static properties of dense polymer melts in two dimensions : CMA Monte Carlo Simulation vs Molecular Dynamics
Polanowski P., Jeszka J. K.
Computational Methods in Science and Technology
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2020
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Vol. 26, No. 4
137-142
EN
In this paper we present the results of an extensive Monte Carlo lattice simulation of two dimensional dense athermal polymer solutions using the Cooperative Motion Algorithm (CMA). Simulations were performed for a wide range of polymer chain length N which varies from 32 to 1024 and for high concentration of polymer. Our results were compared with those obtained by means of molecular dynamics [1].
4
Content available remote From the Dynamic Lattice Liquid Algorithm to the Dedicated Parallel Computer – mDLL Machine
Jung J., Kiełbik R., Rudnicki K., Hałagan K., Polanowski P., Sikorski A.
Computational Methods in Science and Technology
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2018
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Vol. 24, No. 4
235--247
EN
The designing, production and testing of the mDLL machine led to the development of such a structure in which operational cells (e.g. KDLL) were located in the nodes of a three-dimensional torus network and the device was scalable. Thus, the future expansion of this device with additional Printed Circuit Boards (PCB) will not result in lengthened wire connections between Field-Programmable Gate Arrays (FPGA) or slow down the operation of the machine. The conducted tests confirmed the correctness of the adopted design assumptions and showed that by using mDLL one can effectively perform molecular simulations. Despite some structural shortcomings, the mDLL machine was a prototype that has already been sufficiently tested to allow the technology used in it to be used to build a device with a number of 1 million to 5 million KDLL cells. Such a device would already be suitable for simulating multi-particle systems with unprecedented speed.
5
Content available remote Od algorytmu dynamicznej cieczy sieciowej do dedykowanego komputera równoległego II – maszyna mDLL
Jung J., Kiełbik R., Rudnicki K., Polanowski P.
Przegląd Elektrotechniczny
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2017
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R. 93, nr 11
162--170
PL
W artykule opisano złożenia projektowe, budowę i realizację maszyny przeznaczonej do symulacji zjawisk zachodzących w wieloskładnikowych układach molekularnych. Przedstawiony system elektroniczny zbudowano przy użyciu programowalnych układów scalonych FPGA (w j. ang. Field Programmable Gate Array). W maszynie zaimplementowano model dynamicznej cieczy sieciowej (ang. dynamic lattice liquid - DLL) i wykonano testy jej działania.
EN
The article describes the assumption of design, construction and implementation of a machine intended to simulate the phenomena occurring in complex molecular systems. Presented electronic system was built with the Field Programmable Gate Array (FPGA). In the machine was implemented a model of Dynamic Lattice Liquid (DLL) and the tests of the device operation was performed.
6
Content available remote Monte-Carlo Simulations of Two-Dimensional Polymer Solutions with Explicit Solvent Treatment
Polanowski P., Jeszka J. K., Sikorski A.
Computational Methods in Science and Technology
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2017
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Vol. 23, No. 4
305--316
EN
The static properties of two dimensional athermal polymer solutions with explicit solvent molecules were studied by Monte Carlo lattice simulations using the cooperative motion algorithm (CMA). The simulations were performed for a wide range of polymer chain length N (from 16 to 1024) and polymer concentration (from 0.0156 to 1.00). The results obtained for short chains (N < 256) were in good agreement with theoretical predictions and previous simulations. For the longest chains (512 or 1024 beads) some unexpected behavior in the dilute and semidilute regimes was found. A rapid change in the concentration dependence of the end-to-end distance, the radius of gyration and the chain asphericity was observed below a critical concentration of the microphase separation, ϕc = 0.6 (for N = 1024). At concentrations lower than _c, the chains tends to be more rod-like. Single chain scattering structure factors showed changes in the fractal dimension of the chain as a function of the polymer concentration. The observed phenomena can be related to the excluded volume of solvent molecules, which leads to a modification of chain statistics in the vicinity of other chains.
7
Content available remote Random homopolymerization of an AB2 monomer as studied by Monte Carlo methods
Lechowicz J., Polanowski P., Galina H.
Polimery
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2010
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T. 55, nr 6
435-439
EN
Monte Carlo simulations were carried out to model the molecular size distribution in a hyperbranched polymerization involving a monomer of AB2 type, where A and B were functional groups reacting with each other only. Three approaches were tested: the off-attice percolation, classical percolations on square or cubic lattices with adjustable reaction range, and the dynamic lattice liquid (DLL) simulation. The latter was used also to investigate dependence of the average radii of gyration of hyperbranched macromolecules on the conversion.
PL
Przeprowadzono symulacje Monte Carlo w modelowaniu rozkładu wymiarów (makro)cząsteczek podczas homopolimeryzacji monomeru typu AB2, gdzie A i B stanowią grupy funkcyjne, które mogą reagować wyłącznie naprzemiennie. Wykorzystano trzy typy przybliżeń: modele bezkratowe, modele perkolacyjne na kracie dwu- i trójwymiarowej z regulowanym zakresem przereagowania oraz modele DLL (Dynamic Lattice Liquid=dynamiczna ciecz sieciowa, por. rys. 1 i tabela 1). Na rysunku 2 przedstawiono zmiany liczbowo średnich stopni polimeryzacji (Pn), wraz z rosnącym stopniem przereagowania układu. Metoda DLL pozwoliła na określenie średniego promienia bezwładności (Rg) hiperrozgałęzionych cząsteczek w układzie reakcyjnym. Rysunek 3 ilustruje podwójnie logarytmiczną zależność tego promienia żyracji od Pn. Stwierdzono, że wymiar fraktalny df=2,55 jest zbliżony do wartości uzyskanych w typowych układach perkolacyjnych (df=2,53).
8
Content available remote Special Purpose Parallel Computer for Modelling Supramolecular Systems based on the Dynamic Lattice Liquid Model
Polanowski P., Jung J., Kielbik R.
Computational Methods in Science and Technology
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2010
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Vol. 16, No. 2
147-153
EN
A predictive description of the synthetic processes leading to complex macromolecules requires consideration of the spatial models. Hierarchical, structural and dynamic complexities of such systems require new methodological developments. The presented work provides effective tools for the modelling of the complex synthetic processes in the 3D space under controlled conditions. We propose constructing a parallel computing system which realizes the 3D architecture and the cooperative dynamics based on the dynamic lattice liquid (DLL) model. This can create new standards in the spatial resolution of the models allowing simulations of the systems comparable in sizes and complexity with the biological cells in the future.
9
Content available remote Od algorytmu dynamicznej cieczy sieciowej do dedykowanego komputera równoległego
Polanowski P., Jung J., Kiełbik R., Napieralski A., Lichy K.
Przegląd Elektrotechniczny
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2008
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R. 84, nr 11
69-73
PL
W tym artykule przedstawiamy koncepcję i realizację dedykowanego komputera równoległego opartego na modelu dynamicznej cieczy sieciowej (ang. dynamic lattice liquid DLL). Jest to złożony układ elektroniczny, który zbudowano przy wykorzystaniu programowalnych tablic logicznych (ang. Field Programmable Gate Array FPGA).
EN
In this text we discuss conception and hardware realization of dedicated parallel computer based on dynamic lattice liquid algorithm (DLL). It is very complex electronic circuit which is built with use of Field Programmable Gate Array – FPGA.
10
Content available remote Non-mononotonical behaviour of reaction diffusion front width. Simulation studies in frame of dynamic lattice liquid (DLL) model
Polanowski P., Kozanecki M., Pakula T.
Materials Science Poland
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2006
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Vol. 24, No. 2/2
453--466
EN
Investigations of anomalous behaviour of the reaction diffusion front for A + B › 2C (inert) and A + B › CC processes are presented. Computer simulation studies were performed using the model of dynamic lattice liquid (DLL) for both two- and three-dimensional cases. Special attention was paid to situations when the mobility of products C and CC significantly differs from the mobilities of reactants. Under such conditions, new kinds of dynamical behaviour were detected. The results obtained indicate that it is necessary to re-formulate the classical description of reaction diffusion front problem. The generalized formalism suggested in the paper should allow a proper description of dynamics of the reaction front over the whole time range including the case when the mobilities of reactants and products are differ
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