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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


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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

Received:
December 13, 2005
Accepted:
January 11, 2006
Published Online:
2009-09-25

Summary

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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