Geodesic
Water self-diffusion coefficient calculated by gromacs software
Vestnik Ûžno-Uralʹskogo gosudarstvennogo universiteta. Seriâ, Matematika, mehanika, fizika, no. 4 (2011), pp. 56-60 Cet article a éte moissonné depuis la source Math-Net.Ru

Voir la notice de l'article

We performed the molecular dynamics simulation of the temperature dependence of self-diffusion coefficient of water in the supercritical area by means of Gromacs software using three-point interparticle SPC-potential. Simulation results were compared with experimental data. It is shown that the chosen method ensures good agreement of simulation results with those of other authors and experimental data. It is shown that the temperature dependence of the self-diffusion coefficient in the supercritical area is equally well approximated with Arrhenius type curves and the Cohen–Turnbull equation.
Mots-clés : diffusion, Gromacs
Keywords: water, SPC potential, molecular dynamic simulation. 
@article{VYURM_2011_4_a8,
     author = {I. V. Buldashev and A. A. Mirzoev},
     title = {Water self-diffusion coefficient calculated by gromacs software},
     journal = {Vestnik \^U\v{z}no-Uralʹskogo gosudarstvennogo universiteta. Seri\^a, Matematika, mehanika, fizika},
     pages = {56--60},
     year = {2011},
     number = {4},
     language = {ru},
     url = {http://geodesic.mathdoc.fr/item/VYURM_2011_4_a8/}
}
TY  - JOUR
AU  - I. V. Buldashev
AU  - A. A. Mirzoev
TI  - Water self-diffusion coefficient calculated by gromacs software
JO  - Vestnik Ûžno-Uralʹskogo gosudarstvennogo universiteta. Seriâ, Matematika, mehanika, fizika
PY  - 2011
SP  - 56
EP  - 60
IS  - 4
UR  - http://geodesic.mathdoc.fr/item/VYURM_2011_4_a8/
LA  - ru
ID  - VYURM_2011_4_a8
ER  - 
%0 Journal Article
%A I. V. Buldashev
%A A. A. Mirzoev
%T Water self-diffusion coefficient calculated by gromacs software
%J Vestnik Ûžno-Uralʹskogo gosudarstvennogo universiteta. Seriâ, Matematika, mehanika, fizika
%D 2011
%P 56-60
%N 4
%U http://geodesic.mathdoc.fr/item/VYURM_2011_4_a8/
%G ru
%F VYURM_2011_4_a8
I. V. Buldashev; A. A. Mirzoev. Water self-diffusion coefficient calculated by gromacs software. Vestnik Ûžno-Uralʹskogo gosudarstvennogo universiteta. Seriâ, Matematika, mehanika, fizika, no. 4 (2011), pp. 56-60. http://geodesic.mathdoc.fr/item/VYURM_2011_4_a8/

[1] G. G. Malenkov, “Liquid water and ices: understanding the structure and physical properties”, J. Phys.: Condens. Matter, 21 (2009), 283101, 35 pp. | DOI

[2] K. Toukan, A. Rahman, “Molecular-dynamics study of atomic motions in water”, Phys. Rev. B, 31 (1985), 2643–2648 | DOI

[3] S. Harrington, R. Zhang, P. H. Poole et al., “Liquid-Liquid Phase Transition: Evidence from Simulations”, Phys. Rev. Lett., 78 (1997), 2409–2412 | DOI

[4] G. N. Sarkisov, “Strukturnye modeli vody”, UFN, 176:8 (2006), 833–845 | DOI

[5] H. J. C. Berendsen, J. P. M. Postma, W. F. van Gunsteren et al., “Interaction models for water in relation to protein hydration”, Intermolecular forces, D. Reidel Publishing Company, Dordrecht, 1981, 331–342 | DOI

[6] M. G. Kiselev, Yu. P. Pukhovskii, D. V. Ivlev i dr., “Vliyanie ottalkivatelnogo vzaimodeistviya na strukturnye i dinamicheskie osobennosti zhidkoi vody. Rol molekulyarnoi polyarizuemosti”, Zhurnal strukturnoi khimii, 40:2 (1999), 296–303

[7] F. W. Star, F. Sciortino, H. E. Stanley, “Dynamics of simulated water under pressure”, Phys. Rev. E, 60 (1999), 6757–6768 | DOI

[8] H. J. C. Berendsen, J. P. M. Postma, A. DiNola et al., “Molecular dynamics with coupling to an external bath”, J. of Chem. Phys., 81 (1984), 3886–3892 | DOI

[9] D. Spoel, P. J. van Maaren, H. J. C. Berendsen, “A systematic study of water models for molecular simulation: Derivation of water models optimized for use with a reaction field”, J. of Chem. Phys., 108 (1998), 10220–10229 | DOI

[10] K. Krynicki, C. D. Green, D. W. Sawyer, “Pressure and temperature dependence of self-diffusion in water”, Faraday Discuss. Chem. Soc., 66 (1978), 199–208 | DOI

[11] L. Zhirifalko, Statisticheskaya fizika tverdogo tela, per. s angl. A. V. Vedyaeva, Yu. G. Rudogo, Mir, M., 1975, 382 pp.

[12] M. H. Cohen, D. Turnbull, “Molecular Transport in Liquids and Glasses”, J. of Chem. Phys., 31 (1959), 1164–1169 | DOI

[13] W. J. Lamb, G. A. Hoffman, J. Jonas, “Self-diffusion in compressed supercritical water”, J. of Chem. Phys., 74 (1981), 6875–6880 | DOI