Abstract
Many naturally occurring as well as functionalized interfaces are covered with protruding segments or side-chain moieties. These protruding segments influence interfacial properties, and play an important role in diverse physical processes that are understood to be driven by water-mediated interactions, ranging from protein folding, protein dimerization to nanoparticle self-assembly in aqueous media. We have studied the behavior of water confined between two planar hydrophobic surfaces with grafted segments using molecular simulations. We show the presence of these segments makes the confined region significantly more hydrophobic. By systematically varying the flexibility of these segments over a range spanning two orders of magnitude for two different grafting densities, we report that the flexibility of the segments itself has no effect on the free energy profile of confined water. We also find that the evaporation free energy barrier increases and the condensation free energy barrier decreases as the density of the grafted segment is increased.
Published Version
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