Behavior of water in contact with model hydrophobic cavities and tunnels and carbon nanotubes

E. P. SCHULZ; L.M. ALARCÓN; G. A. APPIGNANESI

The European Physical Journal E- Soft Matter & Biological Physics

EPJ E

Lugar: Les Ulis Cedex; Año: 2011 vol. 34 p. 2 - 6

1292-8941

 Abstract. By means of molecular dynamics simulations we analyze the behavior of water in contact withmodel hydrophobic cavities and tunnels. We study the hydration and filling propensity of cavities andtunnels carved in alkane monolayers and, for comparison, we also study single-walled carbon nanotubes ofsimilar size. Our results will determine the dependence of the filling propensity as a function of cavity sizewhile revealing the dynamical nature of the process with alternation of filled and dry states. Concerningthe tunnels built across the monolayer, we shall show that the minimum diameter in order to get filled isabout twice as large as that for the carbon nanotubes, thus evidencing a more hydrophobic behavior. Theexistence of water-water hydrogen bonds, a necessary condition for penetration, will also be made evident.