Molecular dynamic simulation of sub- and supercritical water with new interaction potential

Author: Petrenko V.   Antipova M.   Ved’ O.   Borovkov A.  

Publisher: Springer Publishing Company

ISSN: 1040-0400

Source: Structural Chemistry, Vol.18, Iss.4, 2007-08, pp. : 505-509

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Abstract

Molecular dynamic simulation of water under sub- and supercritical conditions was performed with a new form of O···H pairwise potential with an additional non-electrostatic term corresponding hydrogen bond formation. Some structural properties of water and hydrogen bonds characteristics were calculated in a wide temperature range and pressure 50 MPa. Dependences of these values on temperature were analyzed.