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The influence of parameters of molecular dynamics simulation for a correspondence with experiment on the example Zr-Cu metallic alloy Martyna Zaborowska Abstract Molecular dynamics allows us to study the atomic structure and thermodynamic properties. An important element of molecular dynamics is selection of appropriate simulation parameters. Currently, few publications describe influence simulation parameters on the obtained results. The simulations have been made for Zr2Cu metallic glass, which is well known. Simulations were performed for various input parameters. Analyzing this simulations, the dependence of individual input parameters on the obtained physical parameters of the Zr2Cu was investigated.

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The influence of parameters of molecular dynamics simulation for a correspondence with experiment on the example Zr-Cu metallic alloy Martyna Zaborowska Abstract Molecular dynamics allows us to study the atomic structure and thermodynamic properties. An important element of molecular dynamics is selection of appropriate simulation parameters. Currently, few publications describe influence simulation parameters on the obtained results.

The simulations have been made for Zr2Cu metallic glass, which is well known. Simulations were performed for various input parameters. Analyzing this simulations, the dependence of individual input parameters on the obtained physical parameters of the Zr2Cu was investigated.

The theoretical results were compared with the experimental results. Within the confines of thesis, the influence of the loaded structure, timestep, skin, number of atoms, cooling rates, thermodynamic system and potential for simulation results were analyzed. The obtained thermodynamic and structural parameters of the metallic glass were taken into account.

Thermodynamic parameters compared in thesis are melting temperature Tm, glass transition temperature Tg, specific heat cp and energy per atom. The structural parameters compared in thesis are radial distribution function and density of the structure. The received simulation output parameters such as runtime and the number of build atoms were also analyzed. The results indicate, that the main influence for simulation quality has interatomic potential. In this thesis was compared interatomic potentials proposed by H.

Sheng and M. Selection of other parameters allows to manipulate of the simulation run, without crucial influence on the physical parameters of the system. Martyna Zaborowska ,, - Faculty of Physics. Jerzy Antonowicz ,, - Semiconductors Division. Marek Maciaszek ,, - Semiconductors Division.

Powered by:. Are you sure? Yes Cancel. Faculty of Physics FP. Shenga oraz M. Identyfikator pracy APD: Get link to the record.

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PL EN. Widoczny [Schowaj] Abstrakt. Adres strony. Computer Assisted Methods in Engineering and Science. Modelling of blood thrombosis at microscopicand mesoscopic scales. Kopernik, M. Blood coagulation at the place of the complete severing of a vessel or puncturing of a vessel sidewall is usually a beneficial reaction, as it protects the body from bleeding and maintains hemostasis, while the formation of a blood clot inside the blood vessel is a pathological phenomenon, which is highly dangerous, and sometimes leads to serious complications.

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