(342ac) Insight in the Glass Transition of the TIP4P/Ice Model

Over the past decades, research has shown us the capability of complex liquids to exhibit various polymorphic or polyamorphic forms when undergoing solidification processes (crystallization of glass transition). Water is the most famous of these complex liquids and a prime choice in the investigation of structural changes occurring during the glass transition. Therefore, we investigate the glass transition of water using Molecular Dynamics simulations and the TIP4P/Ice model. We navigate the phase diagram of this model in order to determine the temperature of glass transition at various pressure ranging from 1 to 8000 bar. In addition, we analyze the resulting structure for each of the thermodynamic conditions using the tetrahedral order parameter, the radial distribution function, and the coordination numbers. This allows the determination of the structure of our final system (LDA, HDA, or VHDA). Lastly, we monitor the evolution of local changes such as the local density fluctuations often due to the large hydrogen bond network.