Water is an intriguing liquid with many anomalous properties. Water is a network forming liquid with directional bonds. Earlier it was thought that these anomalous properties were due to the special local structural motif of water. However, it is now well established that water-like anomalies can as well be reproduced by a spherically symmetric potential with two length scale, known as core-softened potential. In the present investigation, we intend to investigate whether such a spherically symmetric coarse-grained water model can depict hydrophobic hydration and dewetting phenomena associated with nanoscopically large solute-water interfaces. We represent a molecular level description of hydration behaviour of two planar hydrophobic nonoscopic solutes, modeled as graphene plates, in coarse-grained water using molecular dynamics simulations. The importance of solute size as well as effect of solute-solvent attractive interaction in describing the hydrophobic hydration has been captured nicely by this coarse-grained water model. It is important to emphasize that the phenomenon of dewetting, which is thought to be a consequence of energetic imbalance due to hydrogen bond breaking at the interface, has also been reproduced by this model.

Hydration and dewetting of graphene plates in course-grained water-like solvents: A molecular dynamics simulation study

251st National Meeting (2016)

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