2007, №2

сс. 55-69

Effect of Parameters of State upon the Properties of Supercritical Water. Computer Modeling of the Structure and Dynamics of Hydrogen Bond Network

2007, №2

сс. 55-69

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O.V. Ved', V.E. Petrenko, M.L. Antipova, G.A. Alper

Key words: supercritical water, computer modeling, hydrogen bond

The interaction potential that includes non-electrostatic constituent of hydrogen bond is adopted for the modeling of water state in sub- and supercritical conditions. Molecular dynamic approach is used to calculate radial distribution functions, intrinsic energy, topology of the hydrogen bond network and its temporal behavior in different points of the supercritical region of the phase diagram. Effects of parameters of state (temperature, pressure, density) upon the structural and dynamic properties of water are analyzed.