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Num. Meth. Prog., 2015, Volume 16, Issue 1, Pages 123–138 (Mi vmp525)  

This article is cited in 7 scientific papers (total in 7 papers)

Supercomputer molecular modeling of thermodynamic equilibrium in gas-metal microsystems

V. O. Podryga, S. V. Polyakov, D. V. Puzyrkov

Keldysh Institute of Applied Mathematics of Russian Academy of Sciences, Moscow

Abstract: 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.

Full text: PDF file (690 kB)
UDC: 519.63
Received: 09.02.2015

Citation: V. O. Podryga, S. V. Polyakov, D. V. Puzyrkov, “Supercomputer molecular modeling of thermodynamic equilibrium in gas-metal microsystems”, Num. Meth. Prog., 16:1 (2015), 123–138

Citation in format AMSBIB
\by V.~O.~Podryga, S.~V.~Polyakov, D.~V.~Puzyrkov
\paper Supercomputer molecular modeling of thermodynamic equilibrium in gas-metal microsystems
\jour Num. Meth. Prog.
\yr 2015
\vol 16
\issue 1
\pages 123--138

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    This publication is cited in the following articles:
    1. Yu. N. Karamzin, T. A. Kudryashova, V. O. Podryga, S. V. Polyakov, “Mnogomasshtabnoe modelirovanie nelineinykh protsessov v tekhnicheskikh mikrosistemakh”, Matem. modelirovanie, 27:7 (2015), 65–74  mathnet  elib
    2. V. O. Podryga, “Opredelenie makroparametrov realnogo gaza metodami molekulyarnoi dinamiki”, Matem. modelirovanie, 27:7 (2015), 80–90  mathnet  elib
    3. V. O. Podryga, S. V. Polyakov, V. V. Zhakhovskii, “Atomisticheskii raschet perekhoda v termodinamicheskoe ravnovesie azota nad poverkhnostyu nikelya”, Matem. modelirovanie, 27:7 (2015), 91–96  mathnet  elib
    4. S. V. Polyakov, A. V. Vyrodov, D. V. Puzyrkov, M. V. Yakobovskii, “Oblachnyi servis dlya resheniya mnogomasshtabnykh zadach nanotekhnologii na superkompyuternykh sistemakh”, Trudy ISP RAN, 27:6 (2015), 409–420  mathnet  crossref  elib
    5. Grigory S. Smirnov, Vladimir V. Stegailov, “Efficiency of classical molecular dynamics algorithms on supercomputing hardware”, Math. Models Comput. Simul., 8:6 (2016), 734–743  mathnet  crossref  elib
    6. D. V. Puzyrkov, V. O. Podryga, S. V. Polyakov, “Parallel processing and visualization for results of molecular simulation problems”, Trudy ISP RAN, 28:2 (2016), 221–242  mathnet  crossref  elib
    7. S. V. Polyakov, Yu. N. Karamzin, T. A. Kudryashova, V. O. Podryga, D. V. Puzyrkov, N. I. Tarasov, “Mnogomasshtabnoe modelirovanie protsessov ochistki gaza”, Matem. modelirovanie, 31:9 (2019), 54–78  mathnet  crossref  elib
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