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There is a long-standing question about the molecular configuration ofinterfacial water molecules in the proximity of solid surfaces, particularlycarbon atoms which play a crucial role in electrochemistry and biology. In thisstudy, the dielectric, structural and dynamical properties of confined waterplaced between two parallel graphene walls at different inter distances fromthe Angstrom scale to few tens of nanometer have been investigated usingmolecular dynamics. For dielectric properties of water, we show that theperpendicular component of water dielectric constant drastically decreasesunder sub $2\; nm$ spatial confinement. The achieved dielectric constant datathrough linear response and fluctuation-dissipation theory, are consistent withrecent reported experimental results. By determining the charge density as wellas fluctuations in the number of atoms, we provide a molecular rationale forthe behavior of perpendicular dielectric response function. We also interpretthe behavior of the dielectric response in terms of the presence of danglingO-H bonds of waters. By examining the residence time and lateral diffusionconstant of water under confinement, we reveal that the water molecules tend tokeep their hydrogen bond networks at the interface of water-graphene. We alsofound consistency between lateral diffusion and z-component of variance in thecenter of mass of the system as a function of confinement.

Structural and Dynamical Fingerprints of the Anomalous Dielectric Properties of Water Under Confinement