An Efficient Water Model for Large Scale Molecular Dynamics Simulations
URI (for links/citations):http://elib.sfu-kras.ru/handle/2311/27908
Зализняк, В. Е.
Институт математики и фундаментальной информатики
Базовая кафедра математического моделирования и процессов управления
Journal Name:Journal of Siberian Federal University - Mathematics and Physics
Journal Quartile in Scopus:Q4
Bibliographic Citation:Зализняк, В. Е. An Efficient Water Model for Large Scale Molecular Dynamics Simulations [Текст] / В. Е. Зализняк // Journal of Siberian Federal University - Mathematics and Physics. — 2015. — Т. 8 (№ 4). — С. 487-496
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 repro- duces 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.