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Orkid Coskuner, Ulrich K. Deiters
Hydrophobic Interactions of Xenon by Monte Carlo Simulations
Keywords: Xenon, Hydrophobic Interactions, Chemical Potential, Water, Monte Carlo Simulation
Hydrophobic interactions of xenon atoms dissolved in liquid water were studied by NpT Monte Carlo simulations in the temperature range 298.15 to 333K and at ambient pressure. Structural properties of dilute xenon solutions were calculated and compared to those of bulk water in order to show the influence of the hydrophobic solute. It was found that the xenon atoms tend to aggregate with increasing temperature. At low temperatures the aggregates are predominantly solvent-separated pairs; at higher temperatures the quota of contact pairs increases. Furthermore, the residual chemical potentials of xenon and water were calculated with different methods; it was found that the Widom insertion methods works best for this system. For the thermodynamic conditions of this work, the residual chemical potential of water in the presence of xenon was found to be a linear function of temperature.
Zeitschrift für Physikalische Chemie, Oldenbourg Wissenschaftsverlag
Print ISSN: 0942-9352
Volume: 221, 06/2007
Pages: 785 - 799