Quantifying anisotropic dielectric response properties of nanoconfined water within graphene slit pores

Abstract

Water presents puzzling properties once it gets confined down to the scale below about one nanometer, in particular its dielectric response becomes highly anisotropic in inhomogeneous environments such as slit pores. Here, we analyze the dielectric response of water within graphene slit pores in different confinement regimes based on molecular dynamics simulations. Our data quantify how the distinctly different parallel (in-plane) and perpendicular (out-of-plane) dielectric profiles change upon two-dimensional confinement from wide pores – featuring bulk-like behavior in between typical interfacial water layers – down to the water bilayer and monolayer limit. In addition, we show that simulating water in such narrow pores requires specific water–graphene interaction parameters different from those usually employed for interfaces.