Study of molecular behavior in a water nanocluster: Size and temperature effect

Article Abstract:

Molecular dynamics simulations are used to investigate the temperature and size effects on the behavior of nanoscale water molecule clusters. The water densities in interior regions are compared with the average number of hydrogen bonds in those regions and it is found that there is no size effect on water molecules in the interior region, whereas the size of the water cluster has a significant influence on the behavior of water molecules at the surface region.

Analysis, Molecular dynamics, Water chemistry, Dielectric heating

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Multiple time-scale behavior of the hydrogen-bond network in water

Article Abstract:

The temperature-dependent changes in the hydrogen-bond network of SPC/E water are examined using power spectral analysis of fluctuations in tagged-molecule configurational energies and local tetrahedral order. The signs of multiple time scale behavior in the power spectra are shown to depend sensitively on the strength of hydrogen bonding.

Water, Hydrogen bonding, Hydrogen bonds, Thermodynamics

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