DEVELOPMENT OF A SOFTWARE COMPLEX FOR OPTIMIZATION OF SYNTHESIS PARAMETERS OF METAL NANOPOWDER


UDC 004.415.25
DOI:10.26102/2310-6018/2020.30.3.019

I.V. Chepkasov, I.S. Zamulin, V.S. Baidyshev

In this work, we carried out molecular dynamics modeling in the LAMMPS software package for obtaining metal nanoparticles (Cu, Au, Ni, Al) from the gas phase at various synthesis parameters, with a detailed study of the effect of temperature and cooling rate on the shape, size and morphology of nanoparticles. Based on the data obtained, an algorithm was developed, on the basis of which a software package was created to optimize the parameters of the synthesis of metal nanoparticles. To implement the algorithm, the C ++ programming language was chosen as the main one. The effective physical quantities, model parameters, fitting coefficients obtained in the course of molecular dynamics simulations are not included in the source code of the programs, but are implemented in the form of plug-in databases, which can later be supplemented with new sets of metals and their alloys or refined for those already presented. With the help of this software package, it will be possible to determine the required conditions for the synthesis plant (temperature regime, cooling time, composition and concentration of metal vapors) to obtain nanoparticles with specified parameters (type of particles, their size distribution, ratio of components in a particle).

Keywords: algorithm, software, computer simulation, condensation, molecular dynamics.

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