Effects of translational and rotational degrees of freedom on the properties of model water
| Autor: | Mohorič, T., Hribar-Lee, B., Vlachy, V. |
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| Rok vydání: | 2015 |
| Předmět: | |
| Zdroj: | Condens. Matter Phys., 2015, vol. 18, No. 1, 13004 |
| Druh dokumentu: | Working Paper |
| DOI: | 10.5488/CMP.18.13004 |
| Popis: | 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, $T_\textrm{R}$, causes a significant breaking of the hydrogen bonds. This is not the case, at least not to such an extent, when the translational temperature, $T_\textrm{T}$, is raised. The probability of finding an empty spherical cavity (no water molecule present) of a given size, strongly decreases with an increase of $T_\textrm{R}$, but this only marginally affects the free energy of the hydrophobe insertion. The excess internal energy increases proportionally with an increase of $T_\textrm{R}$, while an increase of $T_\textrm{T}$ 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. Comment: 9 pages, 9 figures |
| Databáze: | arXiv |
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