COMPARATIVE ANALYSIS OF LIQUID WATER FINE STRUCTURE
I. N. Svistunov, A. S. Kolokol, I. V. Pyshin, A. L. Shimkevich
VANT. Ser.: Mat. Mod. Fiz. Proc 2013. Вып.1. С. 78-84.
There exists a great number of water computer models; here the choice of the model is due to the set object of study. None of them is absolutely preferable. A comparative analysis of three widely-used water models is given: three-point SPCE, four-point TIP4PEW and five-point TIP5PEW. The molecular dynamics study of water was carried out at standard conditions using these models. Unlike the system static pressure it is found that the system temperature fluctuations observed in the numerical experiment are not sensitive to the size of molecular dynamics cells. Thus, the minimization technique of static pressure in system was developed to be used for specification of the cell size. The pair functions of particle radial distribution were obtained and verified for each model, and the shots of molecular configurations of hydrogen bonds in molecular dynamics cell were studied. The average number of hydrogen bonds per water molecule was determined, the donor-acceptor characteristics for the networks of liquid water molecule hydrogen bonds was obtained. A conclusion was made concerning the applicability of the models.Keywords: molecular dynamics, liquid water, computer models, radial distribution function, hydrogen bond.
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