Room Temperature Electrofreezing of Water Yields a Missing Dense Ice Phase in the Phase Diagram

Overview

Journal Nat Commun

Specialty Biology

Date 2019 Apr 28

PMID 31028288

Citations 8

Authors

Weiduo Zhu

Yingying Huang

Chongqin Zhu

Hong-Hui Wu

Lu Wang

Jaeil Bai

Jinlong Yang

Joseph S Francisco

Jijun Zhao

Lan-Feng Yuan

Xiao Cheng Zeng

Affiliations

Soon will be listed here.

Abstract

Water can freeze into diverse ice polymorphs depending on the external conditions such as temperature (T) and pressure (P). Herein, molecular dynamics simulations show evidence of a high-density orthorhombic phase, termed ice χ, forming spontaneously from liquid water at room temperature under high-pressure and high external electric field. Using free-energy computations based on the Einstein molecule approach, we show that ice χ is an additional phase introduced to the state-of-the-art T-P phase diagram. The χ phase is the most stable structure in the high-pressure/low-temperature region, located between ice II and ice VI, and next to ice V exhibiting two triple points at 6.06 kbar/131.23 K and 9.45 kbar/144.24 K, respectively. A possible explanation for the missing ice phase in the T-P phase diagram is that ice χ is a rare polarized ferroelectric phase, whose nucleation/growth occurs only under very high electric fields.

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References

Huang Y, Zhu C, Wang L, Cao X, Su Y, Jiang X . A new phase diagram of water under negative pressure: The rise of the lowest-density clathrate s-III. Sci Adv. 2016; 2(2):e1501010. PMC: 4758744. DOI: 10.1126/sciadv.1501010. View

Aragones J, Noya E, Abascal J, Vega C . Properties of ices at 0 K: a test of water models. J Chem Phys. 2007; 127(15):154518. DOI: 10.1063/1.2774986. View

Aragones J, Vega C . Plastic crystal phases of simple water models. J Chem Phys. 2009; 130(24):244504. DOI: 10.1063/1.3156856. View

Tribello G, Slater B, Zwijnenburg M, Bell R . Isomorphism between ice and silica. Phys Chem Chem Phys. 2010; 12(30):8597-606. DOI: 10.1039/b916367k. View

Militzer B, Wilson H . New phases of water ice predicted at megabar pressures. Phys Rev Lett. 2011; 105(19):195701. DOI: 10.1103/PhysRevLett.105.195701. View

Svishchev , Kusalik . Crystallization of liquid water in a molecular dynamics simulation. Phys Rev Lett. 1994; 73(7):975-978. DOI: 10.1103/PhysRevLett.73.975. View

Kuo J, Kuhs W . A first principles study on the structure of ice-VI: static distortion, molecular geometry, and proton ordering. J Phys Chem B. 2006; 110(8):3697-703. DOI: 10.1021/jp055260n. View

MacDowell L, Sanz E, Vega C, Abascal J . Combinatorial entropy and phase diagram of partially ordered ice phases. J Chem Phys. 2004; 121(20):10145-58. DOI: 10.1063/1.1808693. View

Raza Z, Alfe D, Salzmann C, Klimes J, Michaelides A, Slater B . Proton ordering in cubic ice and hexagonal ice; a potential new ice phase--XIc. Phys Chem Chem Phys. 2011; 13(44):19788-95. DOI: 10.1039/c1cp22506e. View

10.

Hess B, Kutzner C, van der Spoel D, Lindahl E . GROMACS 4: Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation. J Chem Theory Comput. 2015; 4(3):435-47. DOI: 10.1021/ct700301q. View

11.

Hermann A, Ashcroft N, Hoffmann R . High pressure ices. Proc Natl Acad Sci U S A. 2011; 109(3):745-50. PMC: 3271906. DOI: 10.1073/pnas.1118694109. View

12.

Del Rosso L, Celli M, Ulivi L . New porous water ice metastable at atmospheric pressure obtained by emptying a hydrogen-filled ice. Nat Commun. 2016; 7:13394. PMC: 5103070. DOI: 10.1038/ncomms13394. View

13.

Sun J, Remsing R, Zhang Y, Sun Z, Ruzsinszky A, Peng H . Accurate first-principles structures and energies of diversely bonded systems from an efficient density functional. Nat Chem. 2016; 8(9):831-6. DOI: 10.1038/nchem.2535. View

14.

Kamb B . Structure of Ice VI. Science. 1965; 150(3693):205-9. DOI: 10.1126/science.150.3693.205. View

15.

Hu X, Elghobashi-Meinhardt N, Gembris D, Smith J . Response of water to electric fields at temperatures below the glass transition: a molecular dynamics analysis. J Chem Phys. 2011; 135(13):134507. DOI: 10.1063/1.3643077. View

16.

Fortes A, Wood I, Grigoriev D, Alfredsson M, Kipfstuhl S, Knight K . No evidence for large-scale proton ordering in Antarctic ice from powder neutron diffraction. J Chem Phys. 2004; 120(24):11376-9. DOI: 10.1063/1.1765099. View

17.

Del Ben M, VandeVondele J, Slater B . Periodic MP2, RPA, and Boundary Condition Assessment of Hydrogen Ordering in Ice XV. J Phys Chem Lett. 2015; 5(23):4122-8. DOI: 10.1021/jz501985w. View

18.

Matsui T, Hirata M, Yagasaki T, Matsumoto M, Tanaka H . Communication: Hypothetical ultralow-density ice polymorphs. J Chem Phys. 2017; 147(9):091101. DOI: 10.1063/1.4994757. View

19.

Svishchev , Kusalik . Quartzlike polymorph of ice. Phys Rev B Condens Matter. 1996; 53(14):R8815-R8817. DOI: 10.1103/physrevb.53.r8815. View

20.

Fennell C, Gezelter J . Computational Free Energy Studies of a New Ice Polymorph Which Exhibits Greater Stability than Ice Ih. J Chem Theory Comput. 2015; 1(4):662-7. DOI: 10.1021/ct050005s. View