Hydrophobic assembly influences a wide variety of physical and biophysical processes.  In this study, the role of confined water in mediating the association and separation of two graphene sheets is investigated using molecular dynamics simulations.  The variation of confined water structure is investigated over a range of graphene-graphene separation distances and is mapped to features in the potential of mean force (PMF) for hydrophobic association.  Through the use of 3D force plots, we demonstrate how the confined water molecules can influence either a stabilizing or destabilizing effect on the assembly of graphene sheets depending on the separation distance.  Results are further supported by decomposition of the PMF into graphene and water contributions, as well as into enthalpy and entropy contributions.

Molecular interpretation of the barriers and minima of hydrophobic assembly

244th National Meeting (2012)

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