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The application of the thermodynamic perturbation theory to study the hydrophobic hydration

Authors :
Tomaz Urbic
Tomaž Mohorič
Barbara Hribar-Lee
Publication Year :
2013
Publisher :
AIP Publishing LLC, 2013.

Abstract

The thermodynamic perturbation theory was tested against newly obtained Monte Carlo computer simulations to describe the major features of the hydrophobic effect in a simple 3D-Mercedes-Benz water model: the temperature and hydrophobe size dependence on entropy, enthalpy, and free energy of transfer of a simple hydrophobic solute into water. An excellent agreement was obtained between the theoretical and simulation results. Further, the thermodynamic perturbation theory qualitatively correctly (with respect to the experimental data) describes the solvation thermodynamics under conditions where the simulation results are difficult to obtain with good enough accuracy, e.g., at high pressures.

Details

Language :
English
Database :
OpenAIRE
Accession number :
edsair.doi.dedup.....de4017d14dee019e83ca9a95e2c1b412