2.1.3. About programs for MD modelling: programs LAMMPS and “CSEG”

Last years for MD modelling metal nanochastits we began to use the known open and well approved computer program LAMMPS developed Sandia National Laboratories [62]. Program LAMMPS allows to use parallel calculations, including calculations on video cards, that essentially reduces time necessary for calculations, expands ranges

The characteristic sizes of modelled objects and the characteristic times of their evolution reproduced in computer experiments.

The detailed description of the yielded program is presented on the site specified above.

Program CSEG has been developed by A.G.Bembelem [49] on the basis of earlier program for molekuljarno-dynamic modelling nanochastits, developed within the limits of V.V. Dronnikova's master's thesis [62]. This program was then M.J.Pushkarem for modelling of processes epitaksialnogo growth [63] is improved and adapted. The program has block structure, supposes possibility of its addition with other variants of potentials of interparticle interaction and allows to model as free nanochastitsy, and nanochastitsy, being in a force field of a solid surface. On fig. 8 the block diagramme of the basic algorithm realised in program CSEG is presented. It is possible to evolve three cores of a stage of calculation. At the first stage initial configurations nanochastitsy and substrates are set. At the second stage modelling is carried out directly. The analysis of the received results is manufactured at the third stage. The user sets geometrical parametres of modelled system, types of atoms of which consist nanochastitsa and a substrate, system temperature, a mode of its change, and also interaction potential.

At the "basis cycle" final stage thermostatic control and procedure of correction of a thermostat are carried out. At use of program CSEG thermostatic control was carried out on method Berendsena which was already mentioned earlier. For detection and elimination of "hot points” which can occur at use of the yielded thermostat, control procedure maksvellovskogo distributions of molecules in the speeds was follow-up applied. This procedure is in detail described in V.V. Dronnikova's dissertations [64] and A.G.Bembelja [49].

Fig. 8. The Block diagramme of algorithm of program CSEG [49].

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A source: Talyzin Igor Vladimirovich. MOLECULAR DYNAMIC INVESTIGATION OF THERMODYNAMIC AND KINETIC ASPECTS OF MELTING AND CRYSTALLIZATION OF METAL NANOPARTICLES. DISSERTATION on competition of a scientific degree of the candidate of physical and mathematical sciences. Tver - 2019. 2019

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