Article

Mercedes-Benz water molecules near hydrophobic wall: integral equation theories vs Monte Carlo simulations.

Faculty of Chemistry and Chemical Technology, University of Ljubljana, Ljubljana SI-1000, Slovenia.
The Journal of chemical physics (impact factor: 3.09). 10/2011; 135(13):134706. DOI:10.1063/1.3644934 pp.134706
Source: PubMed

ABSTRACT Associative version of Henderson-Abraham-Barker theory is applied for the study of Mercedes-Benz model of water near hydrophobic surface. We calculated density profiles and adsorption coefficients using Percus-Yevick and soft mean spherical associative approximations. The results are compared with Monte Carlo simulation data. It is shown that at higher temperatures both approximations satisfactory reproduce the simulation data. For lower temperatures, soft mean spherical approximation gives good agreement at low and at high densities while in at mid range densities, the prediction is only qualitative. The formation of a depletion layer between water and hydrophobic surface was also demonstrated and studied.

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Keywords

adsorption coefficients
 
approximations satisfactory reproduce
 
Associative version
 
depletion layer
 
good agreement
 
Henderson-Abraham-Barker theory
 
higher temperatures
 
hydrophobic surface
 
lower temperatures
 
Monte Carlo simulation data
 
soft
 
spherical approximation
 
spherical associative approximations
 

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