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Preprints of the Keldysh Institute of Applied Mathematics, 2019, 096, 24 pp.
DOI: https://doi.org/http://doi.org/10.20948/prepr-2019-96
(Mi ipmp2734)
 

This article is cited in 1 scientific paper (total in 1 paper)

Molecular dynamic calculation of diffusion coefficient of gases by the example of argon, nitrogen, hydrogen, oxygen, methane and carbon dioxide

V. O. Podryga, E. V. Vikhrov, S. V. Polyakov
Full-text PDF (990 kB) Citations (1)
References:
Abstract: This work is devoted to molecular dynamics calculations of the properties of gaseous media, the study of which is a traditional problem in the physics of matter. The main attention is paid to calculation methods and directly to the calculation of gas self-diffusion coefficients. To simulate the dynamics of gas systems, the equations of Newtonian mechanics are used, the integration of which is carried out using the Velocity Verlet difference scheme. To calculate the diffusion coefficients, Green–Kubo formulas are used. The study was carried out for such gases as argon, nitrogen, hydrogen, oxygen, methane and carbon dioxide at a pressure of 1 atm, in the temperature range of 100–900 K. The obtained calculated gas data are in good agreement with the known theoretical estimates and experimental data.
Keywords: molecular dynamics, diffusion coefficient, argon, hydrogen, nitrogen, oxygen, methane and carbon dioxide.
Funding agency Grant number
Russian Foundation for Basic Research 18-37-20062_мол_а_вед
16-29-15095_офи_м
17-01-00973_а
Document Type: Preprint
Language: Russian
Citation: V. O. Podryga, E. V. Vikhrov, S. V. Polyakov, “Molecular dynamic calculation of diffusion coefficient of gases by the example of argon, nitrogen, hydrogen, oxygen, methane and carbon dioxide”, Keldysh Institute preprints, 2019, 096, 24 pp.
Citation in format AMSBIB
\Bibitem{PodVikPol19}
\by V.~O.~Podryga, E.~V.~Vikhrov, S.~V.~Polyakov
\paper Molecular dynamic calculation of diffusion coefficient of gases by the example of argon, nitrogen, hydrogen, oxygen, methane and carbon dioxide
\jour Keldysh Institute preprints
\yr 2019
\papernumber 096
\totalpages 24
\mathnet{http://mi.mathnet.ru/ipmp2734}
\crossref{https://doi.org/http://doi.org/10.20948/prepr-2019-96}
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  • This publication is cited in the following 1 articles:
    Citing articles in Google Scholar: Russian citations, English citations
    Related articles in Google Scholar: Russian articles, English articles
    Препринты Института прикладной математики им. М. В. Келдыша РАН
     
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