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 TVT, 2008, Volume 46, Issue 1, Pages 35–44 (Mi tvt999)

Thermophysical Properties of Materials

The simulation of transport processes using the method of molecular dynamics. Self-diffusion coefficient

V. Ya. Rudyaka, A. A. Belkina, D. A. Ivanova, V. V. Egorovb

a Novosibirsk State University of Architecture and Civil Engineering
b Novosibirsk State Technical University

Abstract: The possibility is investigated of using the method of molecular dynamics for calculating the self-diffusion coefficient of liquids and gases. The exactness of calculation of the autocorrelation function of the velocity of molecules and of the self-diffusion coefficient is systematically estimated. The characteristic errors of the method are analyzed. Correlations are constructed which enable one to reduce the effect made on the results by the finiteness of the number of particles, by the time of calculation, and by the number of measurements. The method of molecular dynamics is used to obtain the self-diffusion coefficients of moderately dense gases and study the plateau values of self-diffusion coefficients. The calculations involve from 125 to 64 000 molecules.

Full text: PDF file (997 kB)

English version:
High Temperature, 2008, 46:1, 30–39

Bibliographic databases:

UDC: 532 + 533 + 541.24
PACS: 47.11.Mn; 51.10.+y; 66.30.Hs

Citation: V. Ya. Rudyak, A. A. Belkin, D. A. Ivanov, V. V. Egorov, “The simulation of transport processes using the method of molecular dynamics. Self-diffusion coefficient”, TVT, 46:1 (2008), 35–44; High Temperature, 46:1 (2008), 30–39

Citation in format AMSBIB
\Bibitem{RudBelIva08} \by V.~Ya.~Rudyak, A.~A.~Belkin, D.~A.~Ivanov, V.~V.~Egorov \paper The simulation of transport processes using the method of molecular dynamics. Self-diffusion coefficient \jour TVT \yr 2008 \vol 46 \issue 1 \pages 35--44 \mathnet{http://mi.mathnet.ru/tvt999} \elib{http://elibrary.ru/item.asp?id=9594538} \transl \jour High Temperature \yr 2008 \vol 46 \issue 1 \pages 30--39 \crossref{https://doi.org/10.1134/s10740-008-1006-1} \isi{http://gateway.isiknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&DestLinkType=FullRecord&DestApp=ALL_WOS&KeyUT=000253359900006} \elib{http://elibrary.ru/item.asp?id=13580881} \scopus{http://www.scopus.com/record/display.url?origin=inward&eid=2-s2.0-43249105116} 

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• http://mi.mathnet.ru/eng/tvt/v46/i1/p35

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Citing articles on Google Scholar: Russian citations, English citations
Related articles on Google Scholar: Russian articles, English articles

This publication is cited in the following articles:
1. Genri E. Norman, Vladimir V. Stegailov, “Stochastic theory of the classical molecular dynamics method”, Math. Models Comput. Simul., 5:4 (2013), 305–333
2. V. A. Andryuschenko, V. Ya. Rudyak, “Samodiffuziya molekul flyuida v nanokanalakh”, Vestn. Tomsk. gos. un-ta. Matem. i mekh., 2012, no. 2(18), 63–66
3. Rudyak V.Ya., Krasnolutskii S.L., “Simulation of the Nanofluid Viscosity Coefficient By the Molecular Dynamics Method”, Tech. Phys., 60:6 (2015), 798–804
4. Kirova E.M. Norman G.E., “Viscosity Calculations At Molecular Dynamics Simulations”, Xxx International Conference on Interaction of Intense Energy Fluxes With Matter (Elbrus 2015), Journal of Physics Conference Series, 653, IOP Publishing Ltd, 2015, 012106
5. V. Ya. Rudyak, E. V. Lezhnev, “Stokhasticheskii metod modelirovaniya koeffitsientov perenosa razrezhennogo gaza”, Matem. modelirovanie, 29:3 (2017), 113–122
6. Rudyak V.Ya., Krasnolutskii S.L., “Simulation of the Thermal Conductivity of a Nanofluid With Small Particles By Molecular Dynamics Methods”, Tech. Phys., 62:10 (2017), 1456–1465
7. Sepehrinia K., “Molecular Dynamics Simulation For Surface and Transport Properties of Fluorinated Silica Nanoparticles in Water Or Decane: Application to Gas Recovery Enhancement”, Oil Gas Sci. Technol., 72:3 (2017), 17
8. Wang R., Qian Sh., Zhang Zh., “Investigation of the Aggregation Morphology of Nanoparticle on the Thermal Conductivity of Nanofluid By Molecular Dynamics Simulations”, Int. J. Heat Mass Transf., 127:C (2018), 1138–1146
9. Rudyak V., Belkin A., “Molecular Dynamics Simulation of Fluid Viscosity in Nanochannels”, Nanosyst.-Phys. Chem. Math., 9:3 (2018), 349–355
10. Rudyak V.Ya., Lezhnev E.V., “Stochastic Algorithm For Simulating Gas Transport Coefficients”, J. Comput. Phys., 355 (2018), 95–103
11. Rudyak V.Ya. Minakov A.V., “Thermophysical Properties of Nanofluids”, Eur. Phys. J. E, 41:1 (2018), 15
12. Zalizniak V.E., Zolotov O.A., Ryzhkov I.I., “Effective Molecular Dynamics Model of Ionic Solutions For Large-Scale Calculations”, J. Appl. Mech. Tech. Phys., 59:1 (2018), 41–51