2005/12/09 by Dietmar Paschek, Paschek, Dietmar, Alfons Geiger +1
Materials Science · Physics and Astronomy · #FOS: Physical sciences #Material Dynamics and Properties #Spectroscopy and Quantum Chemical Studies #Statistical Mechanics (cond-mat.stat-mech) #Theoretical and Computational Physics
paper · pdf · doi:10.48550/arxiv.cond-mat/0512199
openalex publication_date 2005/12/09 · openalex created_date 2016/06/24 · openalex updated_date 2026/07/28
We explore the phase diagram of TIP4P-Ew [J. Chem. Phys. \bf 120, 9665 (2004)] liquid model water from the boiling-point down to 150 K at densities ranging from 0.950 g cm-3 to 1.355 g cm-3. In addition to the low-density/high-density (LDL/HDL) liquid-liquid transition, we observe a high-density/very-high-density (HDL/VHDL) transformation for the lowest temperatures at 1.30 g cm-3. A Van der-Waals type loop suggest the presence of a first order HDL/VHDL transition. In addition, we identify a pre-transition at 1.24 g cm-3, suggesting the experimentally detected HDA/VHDA-transformation to be a two-step process. For both pre- and main- HDA/VHDA-transition we observe a step-wise increase of the oxygen coordination number for interstitial water molecules.