| Summary: | Molecular dynamics simulations with separate thermostats for rotational and translational motions were used to study the effects of these degrees of freedom on the structure of water at a fixed density. To describe water molecules, we used the SPC/E model. The results indicate that an increase of the rotational temperature, T<sub>R</sub>, causes a significant breaking of the hydrogen bonds. This is not the case, at least not to such an extent, when the translational temperature, T<sub>T</sub>, is raised. The probability of finding an empty spherical cavity (no water molecule present) of a given size, strongly decreases with an increase of T<sub>R</sub>, but this only marginally affects the free energy of the hydrophobe insertion. The excess internal energy increases proportionally with an increase of T<sub>R</sub>, while an increase of T<sub>T</sub> yields a much smaller effect at high temperatures. The diffusion coefficient of water exhibits a non-monotonous behaviour with an increase of the rotational temperature.
|
|---|
