Molecular dynamics simulation of water near nanostructured hydrophobic surfaces: interfacial energies.
We present results from molecular dynamics simulations of water near structured hydrophobic surfaces. The surface structures reported herein are a planar alkane crystal as a reference and crystals with a hole and a protrusion of approximately 2.5 nm diameter and 0.5 nm depth or height. All indicators show that surface structuring increases the hydrophobicity: The water density is reduced near the structure elements, and the number of residual contacts between water and the surface decreases by about 40 % with respect to the planar surface. Thermodynamic integration shows that the interfacial energy of the structured surfaces is about 7 mJ m(-2) higher for structured surfaces than for the planar surface. The hydrophobicity increases by a similar amount for the hole and the protrusion geometries compared to the planar surface.
Pal
Sandeep
S
International University Bremen, P.O. Box 750561, 28725 Bremen, Germany. s.pal@iu-bremen.de
Roccatano
Danilo
D
Weiss
Horst
H
Keller
Harald
H
Müller-Plathe
Florian
F
D000473:Alkanes / Q000737:chemistry*; D003198:Computer Simulation; D003460:Crystallization; D057927:Hydrophobic and Hydrophilic Interactions; D049329:Nanostructures / Q000737:chemistry*; D013499:Surface Properties; D013816:Thermodynamics; D014867:Water / Q000737:chemistry
D000473:Alkanes; D014867:Water