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Orkid Coskuner, Ulrich K. Deiters

Hydrophobic Interactions by Monte Carlo Simulations

Keywords: Hydrophobic Interactions, TIP5P, Chemical Potential, Water, Computer Simulation

The structural and thermodynamic properties of liquid water and of the dilute solutions of methane and ethane in water were calculated by Monte Carlo simulations in the temperature range 298 K to 318 K and 298 K to 333 K, respectively. The nonpolar molecules were modeled as one- and two-center Lennard–Jones particles; for the interaction potential of water a modified TIP5P model was used. The results indicate that the nonpolar solutes tend to aggregate with increasing temperature. Methane molecules preferably form water-separated pairs, even at higher temperatures, whereas for ethane contact pairs are more likely. For the thermodynamic conditions studied here, the residual chemical potential of water is a linear function of temperature.

Zeitschrift für Physikalische Chemie, Oldenbourg Wissenschaftsverlag

Print ISSN: 0942-9352
Volume: 220, 03/2006
Pages: 349 - 369

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