TY - JOUR

T1 - A study of the structural and thermodynamic properties of water by the molecular dynamics method

AU - Neverov, V. S.

AU - Komolkin, A. V.

PY - 2010

Y1 - 2010

N2 - 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

AB - 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

U2 - 10.1134/S1990793110020065

DO - 10.1134/S1990793110020065

M3 - Article

VL - 4

SP - 217

EP - 226

JO - Russian Journal of Physical Chemistry B

JF - Russian Journal of Physical Chemistry B

SN - 1990-7931

IS - 2

ER -