title: Mercedes-Benz water molecules near hydrophobic wall: integral equation theories vs Monte Carlo simulations.
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.
authors: Faculty of Chemistry and Chemical Technology, University of Ljubljana, Ljubljana SI-1000, Slovenia. tomaz.urbic@fkkt.uni-lj.si
authors: T
authors: T
authors: Urbic
authors: M F
authors: MF
authors: Holovko
mesh_terms: D003198:Computer Simulation; D057927:Hydrophobic and Hydrophilic Interactions; D008956:Models, Chemical; D009010:Monte Carlo Method; D014867:Water / Q000737:chemistry*
chemical_list: D014867:Water