PHYSICAL-PROPERTIES OF LIQUID WATER BY MOLECULAR-DYNAMICS SIMULATIONS

Authors
HEYES DM
Citation
Dm. Heyes, PHYSICAL-PROPERTIES OF LIQUID WATER BY MOLECULAR-DYNAMICS SIMULATIONS, Journal of the Chemical Society. Faraday transactions, 90(20), 1994, pp. 3039-3049
Citations number
34
Categorie Soggetti
Chemistry Physical","Physics, Atomic, Molecular & Chemical
Journal title
Journal of the Chemical Society. Faraday transactions → ACNP
ISSN journal
09565000
Volume
90
Issue
20
Year of publication
1994
Pages
3039 - 3049
Database
ISI
SICI code
0956-5000(1994)90:20<3039:POLWBM>2.0.ZU;2-9
Abstract
We calculate the temperature dependence of the thermodynamic, structur al and dynamic properties of the simple point-charge model, SPC/E, wat er. We compute for the first time the infinite-frequency shear modulus and the shear viscosity of the model water. The self-diffusion coeffi cients are approximately twice the experimental value and the shear vi scosities are correspondingly about half the experimental value, indic ating that the model is under-estimating the strength of hydrogen-bond formation within the liquid.