"Supercomputer molecular modeling of thermodynamic equilibrium in gas-metal microsystems"
Podryga V.O., Polyakov S.V., and Puzyrkov D.V.

This paper is devoted to the supercomputer modeling of thermodynamic equilibrium in microsystems containing different substances in various aggregate states. As an example, a nitrogen-nickel system is considered. This choice is due to the fact that such a microsystem is the basis of many technical applications, including the devices of supersonic cold gas-dynamic sputtering using nanoparticles on the surfaces of perspective carbonaceous materials. At the first stage of studies, the equilibrium state of a nitrogen-nickel microsystems is of interest. The molecular dynamic approach is used to model the thermodynamic equilibrium in this microsystem. The chosen numerical algorithm of its implementation is based on the Verlet finite-difference scheme. In order to increase the computational speedup, a parallel algorithm is proposed; its implementation is performed using the MPI and OpenMP technologies. The developed parallel solver is employed to study the establishment of thermodynamic equilibrium in the pure components (nitrogen and nickel) at several temperatures, including room temperature, and in the nitrogen-nickel microsystem. In the numerical experiments, the optimum parameters of the calculation procedure (including the efficiency of parallelization using processors of different architecture) and the physical parameters of the modeled process are found.

Keywords: molecular dynamics, parallel computing, supercomputing simulation, nitrogen and nickel surface interaction, thermodynamic equilibrium.

  • Podryga V.O. – Keldysh Institute of Applied Mathematics, Russian Academy of Sciences; Miusskaya ploshchad’ 4, Moscow, 125047, Russia; Ph.D., Scientist, e-mail: pvictoria@list.ru
  • Polyakov S.V. – Keldysh Institute of Applied Mathematics, Russian Academy of Sciences; Miusskaya ploshchad’ 4, Moscow, 125047, Russia; Dr. Sci., Senior Scientist, Head of Sector, e-mail: polyakov@imamod.ru
  • Puzyrkov D.V. – Keldysh Institute of Applied Mathematics, Russian Academy of Sciences; Miusskaya ploshchad’ 4, Moscow, 125047, Russia; Graduate Student, e-mail: dpuzyrkov@gmail.com