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

Research output: Contribution to journalArticle

8 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

Fingerprint

Ice
Phase diagrams
ice
phase diagrams
Pressure
Water
water
pressure ice
Nucleation
nucleation
simulation
Molecular Dynamics Simulation
Phase behavior
Polymorphism
ambient temperature
Molecular dynamics
Crystal structure
molecular dynamics
Crystalline materials
crystal structure

ASJC Scopus subject areas

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

Cite this

@article{dcaa16981a4449299e2883e495cce20a,
title = "Phase Diagrams of TIP4P/2005, SPC/E, and TIP5P Water at High Pressure",
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.",
author = "Takuma Yagasaki and Masakazu Matsumoto and Hideki Tanaka",
year = "2018",
month = "5",
day = "10",
doi = "10.1021/acs.jpcb.8b04441",
language = "English",
journal = "Journal of Physical Chemistry B Materials",
issn = "1520-6106",
publisher = "American Chemical Society",

}

TY - JOUR

T1 - Phase Diagrams of TIP4P/2005, SPC/E, and TIP5P Water at High Pressure

AU - Yagasaki, Takuma

AU - Matsumoto, Masakazu

AU - Tanaka, Hideki

PY - 2018/5/10

Y1 - 2018/5/10

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=85050332853&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=85050332853&partnerID=8YFLogxK

U2 - 10.1021/acs.jpcb.8b04441

DO - 10.1021/acs.jpcb.8b04441

M3 - Article

C2 - 30016105

AN - SCOPUS:85050332853

JO - Journal of Physical Chemistry B Materials

JF - Journal of Physical Chemistry B Materials

SN - 1520-6106

ER -