Geodesic
An efficient water model for large scale molecular dynamics simulations
Žurnal Sibirskogo federalʹnogo universiteta. Matematika i fizika, Tome 8 (2015) no. 4, pp. 487-496

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

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. 
@article{JSFU_2015_8_4_a11,
     author = {Viktor E. Zalizniak},
     title = {An efficient water model for large scale molecular dynamics simulations},
     journal = {\v{Z}urnal Sibirskogo federalʹnogo universiteta. Matematika i fizika},
     pages = {487--496},
     publisher = {mathdoc},
     volume = {8},
     number = {4},
     year = {2015},
     language = {en},
     url = {http://geodesic.mathdoc.fr/item/JSFU_2015_8_4_a11/}
}
TY  - JOUR
AU  - Viktor E. Zalizniak
TI  - An efficient water model for large scale molecular dynamics simulations
JO  - Žurnal Sibirskogo federalʹnogo universiteta. Matematika i fizika
PY  - 2015
SP  - 487
EP  - 496
VL  - 8
IS  - 4
PB  - mathdoc
UR  - http://geodesic.mathdoc.fr/item/JSFU_2015_8_4_a11/
LA  - en
ID  - JSFU_2015_8_4_a11
ER  - 
%0 Journal Article
%A Viktor E. Zalizniak
%T An efficient water model for large scale molecular dynamics simulations
%J Žurnal Sibirskogo federalʹnogo universiteta. Matematika i fizika
%D 2015
%P 487-496
%V 8
%N 4
%I mathdoc
%U http://geodesic.mathdoc.fr/item/JSFU_2015_8_4_a11/
%G en
%F JSFU_2015_8_4_a11
Viktor E. Zalizniak. An efficient water model for large scale molecular dynamics simulations. Žurnal Sibirskogo federalʹnogo universiteta. Matematika i fizika, Tome 8 (2015) no. 4, pp. 487-496. http://geodesic.mathdoc.fr/item/JSFU_2015_8_4_a11/