Supercooled water in two dimensions: Structure and thermodynamics of the Mercedes-Benz model

Abstract

The two-dimensional Mercedes-Benz model of water has been studied by molecular simulations over a wide range of thermodynamic conditions as an attempt to locate the supercooled region where a liquid-liquid separation and, potentially, also other structures may occur. Both the correlation functions and a number of local structure factors have been used to identify different structural arrangements. These include, in addition to the hexatic phase, also the hexagon, pentagon, and quadruplet arrangements. All these structures result from the competition between the hydrogen bonding and Lennard-Jones interactions and their effect at different temperatures and pressures. Based on the obtained results, an attempt is made to sketch a (rather complex) phase diagram of the model.