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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 by Monte Carlo Simulations

Orkid Coskuner / Ulrich K. Deiters

Citation Information: Zeitschrift für Physikalische Chemie. Volume 220, Issue 3/2006, Pages 349–369, ISSN (Print) 0942-9352, DOI: 10.1524/zpch.2006.220.3.349, September 2009

Publication History

December 13, 2005
January 11, 2006
Published Online:


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.

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

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