A simple water model in the presence of inert Lennard-Jones obstacles II: the hydrophobic effect

Abstract

Using Monte Carlo computer simulations, hydrophobic effect for a non-polar particle with the diameter of a water molecule was studied in water, confined within a disordered matrix. Freely mobile two-dimensional Mercedes-Benz water was put in a disordered, but fixed, matrix of Lennard-Jones disks. Influence of temperature and matrix properties on the thermodynamic quantities of a non-polar solute solvation was studied. The hydrophobic effect is changed by the presence of the obstacles. Smaller matrix particles change the solute–water structure and thermodynamics drastically, as it was also observed for the properties of pure confined water. The study is bringing new scientific important observations in understanding the role of hydrophobic forces under confinement.

Keywords:

• hydrophobic effect
• Mercedez Benz model
• confinement

Additional information

Funding

We appreciate the support of the Slovenian Research Agency [grant number P1 0103-0201], [grant number J1 4148] and NIH [grant number GM063592].