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J. Sib. Fed. Univ. Math. Phys., 2015, Volume 8, Issue 4, Pages 487–496 (Mi jsfu452)  

An efficient water model for large scale molecular dynamics simulations

Viktor E. Zalizniakab

a Institute of Mathematics and Computer Science, Siberian Federal University, Svobodny, 79, Krasnoyarsk, 660041, Russia
b Institute of Computational Modelling SB RAS, Akademgorodok, 50/44, Krasnoyarsk, 660036, Russia

Abstract: The development of simple and efficient model that correctly represent the important features of water is essential to overcome the limitations in time scale and system size currently encountered in atomistic molecular dynamics simulations. The proposed one site model includes Lennard-Jones interaction and the angular averaged dipole-dipole interaction. Experimental data of liquid water at various temperatures are used for parametrization of the model. The values of density were chosen as primary target properties. These properties cover a temperature range from 300 to 350 K and pressures up to 10.1 MPa. The model properties are compared with those obtained from experiment and from general purpose TIP4P/2005 model. The comparison shows that all chosen properties are quite well reproduced by the proposed model. Computational scheme that is used in simulations is also presented. The proposed water model reproduces the key characteristics of liquid water while being computationally considerably more efficient than standard multi-site atomistic water models. The model is for use on large scale simulations of the fluid behavior in nanosized structures.

Keywords: water model, molecular dynamics simulation.

Funding Agency Grant Number
Russian Science Foundation 15-19-10017
This research was funded by project 15-19-10017 of the Russian Science Foundation.


DOI: https://doi.org/10.17516/1997-1397-2015-8-4-487-496

Full text: PDF file (756 kB)
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Document Type: Article
UDC: 544.272, 539.6, 532.74
Received: 10.06.2015
Received in revised form: 24.08.2015
Accepted: 01.10.2015
Language: English

Citation: Viktor E. Zalizniak, “An efficient water model for large scale molecular dynamics simulations”, J. Sib. Fed. Univ. Math. Phys., 8:4 (2015), 487–496

Citation in format AMSBIB
\Bibitem{Zal15}
\by Viktor~E.~Zalizniak
\paper An efficient water model for large scale molecular dynamics simulations
\jour J. Sib. Fed. Univ. Math. Phys.
\yr 2015
\vol 8
\issue 4
\pages 487--496
\mathnet{http://mi.mathnet.ru/jsfu452}
\crossref{https://doi.org/10.17516/1997-1397-2015-8-4-487-496}


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  • Журнал Сибирского федерального университета. Серия "Математика и физика"
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