MOLECULAR-DYNAMICS SIMULATION OF LIQUID W ATER

The microcanomical ensemble of liquid water was studied by using molec ular dynamics simulation at temperatures ranging from 150 to 376 K. Th e structure and the thermodynamic properties were investigated. Flexib le water - water interaction potential MCYL was used in the simulation . The effects of temperature on the geonetry of water molecules and on the structure of liquid water were averaged over both the time and sp ace. The analysis of the radial distribution functions shows that ther e are 2 similar to 3 hydrogen bonds formed for each water molecule, an d the molecule in liquid form acts both as donor and receptor. The stu dies on the vibrational spectra indicate that network structure of wat er at lower temperature mingt turn into the small chuster structure as temperature goes higher.