Structure and Dynamics of Water Confined in Graphitic Nanostructures*

We study the structure and dynamics of water confined in nanocarbon ribbons and graphitic nanostructures using reactive molecular dynamics (RMD) simulations based on reactive force fields. The nanocarbon ribbons and graphitic nanostructures are generated in an RMD simulation of oxidation of a silicon carbide nanoparticle. We find that Si oxidizes rapidly and nanocarbon ribbons and graphitic nanostructures are a byproduct of Si oxidation. We embed water molecules in graphitic nanopores and study structural and dynamical properties of nanoconfined water as a function of temperature and pressure. RMD simulation results indicate the presence of high density water (HDW) and low density water (LDW). Results for the effect of high pressure and supercooling on the dynamics of water will be reported.