Some properties of water were modeled by the method of molecular dynamics in the temperature range -50-130°C. The calculations were performed for rigid models of water molecules of two types, namely, the SPC and SPC/E three-center models and the ST2 five-center model. Temperature effects on the microstructure of water and mobility of water molecules were considered. The applicability of the models to simulate the microstructure of water in a wide temperature range was estimated.

Translated title of the contributionМоделирование структуры воды в широком диапазоне температур методом молекулярной динамики
Original languageEnglish
Pages (from-to)1650-1654
Number of pages5
JournalRussian Journal of Physical Chemistry A
Volume74
Issue number10
StatePublished - 1 Oct 2000

    Scopus subject areas

  • Physical and Theoretical Chemistry

ID: 51951973