The thermodynamic and structural properties of four rigid water models were studied by the molecular dynamics method over a wide temperature range. Two three-center (SPC/E and TIP3P) and two five-center (ST4 and TIP5P) models were considered. The results discussed include the boiling and condensation temperatures, VT phase transition diagrams, three-dimensional spatial distributions of atoms, the temperature dependences of the total energy, density, heat capacity, the number of H-bonds per molecule, the distribution of H-bonds over the a HOO angle, the self-diffusion coefficient, and the radial distribution functions. The boiling points of all the models did not correspond to 100A degrees C and were noticeably different from each other. The condensation points were also different. The data on the structural parameters led us to conclude that the TIP5P model reproduced the local structure of water most correctly. However, if the reproduction of the local structure is not a necessary condition, less resource co
Язык оригиналаанглийский
Страницы (с-по)217-226
ЖурналRussian Journal of Physical Chemistry B
Том4
Номер выпуска2
DOI
СостояниеОпубликовано - 2010

ID: 5101071