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Founded in 1887!

Zeitschrift für Physikalische Chemie

International journal of research in physical chemistry and chemical physics

Ed. by Weitzel, Karl-Michael

12 Issues per year

IMPACT FACTOR increased in 2013: 1.178

SCImago Journal Rank (SJR): 0.472
Source Normalized Impact per Paper (SNIP): 0.614



Volume 0 (0)

Hydrophobic Interactions of Xenon by Monte Carlo Simulations

Orkid Coskuner / Ulrich K. Deiters

Citation Information: Zeitschrift für Physikalische Chemie. Volume 221, Issue 6, Pages 785–799, ISSN (Print) 0942-9352, DOI: 10.1524/zpch.2007.221.6.785, September 2009

Publication History

Published Online:

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.

Keywords: Xenon; Hydrophobic Interactions; Chemical Potential; Water; Monte Carlo Simulation

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