Phase Diagrams of TIP4P/2005, SPC/E, and TIP5P Water at High Pressure

Research output: Contribution to journalArticle

11 Citations (Scopus)

Abstract

We investigate high pressure ice phases using molecular dynamics simulations. Spontaneous nucleation of a new crystalline solid, named ice T2, is observed in a simulation of TIP4P/2005 water at 260 K and 3.3 GPa. The phase diagram of ices VI, VII, T2 and recently reported two other hypothetical ices, ice R and ice T, is determined using the direct coexistence method and the Clausius-Clapeyron equation for TIP4P/2005, SPC/E and TIP5P water. It is found that there exists at least one pressure region in which a hypothetical ice phase is the most stable at ambient temperature with those models. Although the hypothetical ices may be metastable in reality, these ices could be of great importance toward a comprehensive understanding of the phase behaviors of water including many metastable ice polymorphs settled in the hidden area of T-P space. The unit cell of ice T2 is tetragonal with a space group of I41/acd and it contains 152 water molecules. This is probably the most entangled structure among crystals which have been found in nucleation simulations without bias.

Original languageEnglish
JournalJournal of Physical Chemistry B
DOIs
Publication statusAccepted/In press - May 10 2018

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films
  • Materials Chemistry

Fingerprint Dive into the research topics of 'Phase Diagrams of TIP4P/2005, SPC/E, and TIP5P Water at High Pressure'. Together they form a unique fingerprint.

  • Cite this