Dynamics of water at the nanoscale hydrophobic confinement

摘要

We investigate the effect of solute surface topology created by considering various intermolecularseparations of the hydrophobic, paraffinlike plates on the dynamics of water confined betweentwo such plates. The solute plates are made up of 5 n-C_(18)H_(38)molecules arranged in parallel sucha way that all the carbon atoms of the paraffin molecule are lying on the same plane. Results areobtained from extensive molecular dynamics simulations of aqueous solutions of paraffinlike platesin the isothermal-isobaric ensemble. A strong dependence of the translational as well as vibrationaldynamics of the confined water molecules on surface topology (intermolecular distance within theparaffinlike plate) has been observed. Analysis of mean squared displacement reveals anomalousnonlinear behavior of the water molecules in the nanoconfined environment.