Physics – Condensed Matter – Soft Condensed Matter
Scientific paper
2003-12-10
J. Chem. Phys 120, 6674-6690 (2004)
Physics
Condensed Matter
Soft Condensed Matter
19 pages, 16 figures, revtex4 twocolums, removed typos, accepted for publication in J.Chem. Phys
Scientific paper
10.1063/1.1652015
We examine five different popular rigid water models (SPC, SPCE, TIP3P, TIP4P and TIP5P) using MD simulations in order to investigate the hydrophobic hydration and interaction of apolar Lennard-Jones solutes as a function of temperature in the range between $275 {K}$ and $375 {K}$. For all investigated models and state points we calculate the excess chemical potential for the noble gases and Methane.All water models exhibit too small hydration entropies, but show a clear hierarchy. TIP3P shows poorest agreement with experiment whereas TIP5P is closest to the experimental data at lower temperatures and SPCE is closest at higher temperatures. A rescaling procedure inspired by information theory model of Hummer et al. ({\em Chem.Phys.}258, 349-370 (2000)) suggests that the differences between the different models and real water can be explained on the basis of the density curves at constant pressure. In addition, the models that give a good representation of the water structure at ambient conditions (TIP5P, SPCE and TIP4P) show considerably better agreement with the experimental data than SPC and TIP3P. We calculate the hydrophobic interaction between Xenon particles directly from a series of 60 ns simulation runs.We find that the temperature dependence of the association is related to the strength of the solvation entropy. Nevertheless, differences between the models seem to require a more detailed molecular picture.The TIP5P model shows by far the strongest temperature dependence.The suggested density-rescaling is also applied to the Xenon-Xenon contact-pair configuration, indicating the presence of a temperature where the hydrophobic interaction turns into purely repulsive.The predicted association for Xenon in real water suggest the presence a strong variation with temperature.
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