Geodesic
Water self-diffusion coefficient calculated by gromacs software
Vestnik Ûžno-Uralʹskogo gosudarstvennogo universiteta. Seriâ, Matematika, mehanika, fizika, no. 4 (2011), pp. 56-60

Voir la notice de l'article provenant de la source Math-Net.Ru

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},
     publisher = {mathdoc},
     number = {4},
     year = {2011},
     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
PB  - mathdoc
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
%I mathdoc
%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/