The behavior of water confined between two hydrophobic surfaces with grafted polymeric segments studied using molecular simulations

We have performed Indirect Umbrella Sampling (INDUS) molecular simulations to calculate the free energy barrier of evaporation of water confined between two hydrophobic surfaces grafted with polymeric segments. Dependence of the free energy barrier on grafting density and segment flexibility will be discussed. We have calculated the potential of mean force between the two surfaces as a function of the distance between them. The implications of the presence of flexible grafted segments on the hydrophobic collapse of the surfaces will be illustrated.