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.

Переведенное названиеМоделирование структуры воды в широком диапазоне температур методом молекулярной динамики
Язык оригиналаанглийский
Страницы (с-по)1650-1654
Число страниц5
ЖурналRussian Journal of Physical Chemistry A
Том74
Номер выпуска10
СостояниеОпубликовано - 1 окт 2000

    Предметные области Scopus

  • Физическая и теоретическая химия

ID: 51951973