Hydrophobic solvation of Gay-Berne particles in modified water models.

Abstract

The solvation of large hydrophobic solutes, modeled as repulsive and attractive Gay-Berne oblate ellipsoids, is characterized in several modified water liquids using the SPC/E model as the reference water fluid. We find that small amounts of attraction between the Gay-Berne particle and any model fluid result in wetting of the hydrophobic surface. However, significant differences are found among the modified and SPC/E water models and the critical distances in which they dewet the hydrophobic surfaces of pairs of repulsive Gay-Berne particles. We find that the dewetting trends for repulsive Gay-Berne particles in the various model liquids correlate directly with their surface tensions, the widths of the interfaces they form, and the openness of their network structure. The largest critical separations are found in liquids with the smallest surface tensions and the broadest interfaces as measured by the Egelstaff-Widom length