Ultralow-Density Clathrate Ices and Phase Diagram under Negative Pressure

HUANG Yingying; SU Yan; ZHAO Jijun

doi:10.11858/gywlxb.20180643

Volume 33 Issue 1

Jan 2019

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Chinese Journal of High Pressure Physics > 2019 > 33(1): 010001.

HUANG Yingying, SU Yan, ZHAO Jijun. Ultralow-Density Clathrate Ices and Phase Diagram under Negative Pressure[J]. Chinese Journal of High Pressure Physics, 2019, 33(1): 010001. doi: 10.11858/gywlxb.20180643

Citation:

HUANG Yingying, SU Yan, ZHAO Jijun. Ultralow-Density Clathrate Ices and Phase Diagram under Negative Pressure[J]. Chinese Journal of High Pressure Physics, 2019, 33(1): 010001. doi: 10.11858/gywlxb.20180643

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Ultralow-Density Clathrate Ices and Phase Diagram under Negative Pressure

doi: 10.11858/gywlxb.20180643

HUANG Yingying^{1, 2
,},
SU Yan^1
,,
ZHAO Jijun^{1,*
,
,}

1.
Dalian University of Technology, Dalian 116024, China
2.
Shanghai Institute of Applied Physics, Chinese Academy of Science, Shanghai 201800, China

Received Date: 25 Sep 2018
Rev Recd Date: 29 Oct 2018

Abstract

Abstract

Water is not only omnipresent on the Earth but also ubiquitous in the solar system such as on comets, asteroids, or icy moons of the giant planets. Hence, exploration of different forms of ice in different environment has significant implication to physical science, chemical science, bioscience, geoscience and planetary science. Depending on the surrounding conditions of pressure and temperature, water ice exhibits an exceptionally rich and complicated phase diagram. To date, at least eighteen crystalline ice phases (ice Ih, Ic, ice II to ice XVII) have been identified under laboratory conditions. In addition, there are many hypothetical ultralow-density ice phases from clathrate hydrates, such as structure I (s-I), structure II (s-II), structure H (s-H), structure K (s-K) and structure T (s-T) ices. Recently, the s-II clathrate ice (ice XVI) produced in the laboratory emerges in the negative pressure part of phase diagram, which stimulates greatly people to explore the other low-density clathrate ices. Using extensive Monte Carlo packing algorithm, classical molecular dynamins simulations, and dispersion-corrected density functional theory optimization, we predict two cubic clathrate ices with ultralow densities, and name them as s-III (ρ=0.593 g/cm³) and s-IV (ρ=0.506 g/cm³) clathrate ices. The unit cell of s-III clathrate ice is composed of two large icosihexahedral cavities (8⁶6⁸4¹²) and six small decahedral cavities (8²4⁸), while the unit cell of s-IV clathrate ice is constructed by eight large icosihexahedral cavities (12⁴6⁴4¹⁸), eight intermediate dodecahedral cavities (6⁶4⁶), and six small octahedral cavities (6²4⁶). For these two clathrate ices, the large-sized icosihexahedral cavities and the unique packed patterns among different cavities result in their record low densities. Considering all the low-density (lower than ice XI or equal to ice XI) ices, we construct a new p-T (pressure-temperature) phase diagram of water with TIP4P/2005 model potential under negative pressures. Below the deeply negative-pressure region of s-II clathrate ice, s-III and s-IV clathrate ices replace s-H clathrate ice, arising as the most stable ice phases in the high-temperature part and the low-temperature part, respectively. As a result, a triple point (T = 115 K, p = –488.2 MPa) appears in the phase diagram. The density functional theory calculations suggest that the s-III and s-IV clathrate ices can be fully stabilized by encapsulating an appropriate guest molecule such as dodecahedrane molecule (C ₂₀H₂₀) and fullerene molecule (C₆₀) in the large cavity, respectively. Considering that the guest-free s-II clathrate ice has been produced in the laboratory, which is also recognized as ice XVI, both the s-III and s-IV clathrate ices can be viewed as potential candidates of ice XVIII or ice XIX. Computations show that the hydrogen storage capacities of s-III ice clathrate amount to nearly twice of those for the s-II ice clathrate at low temperature and room temperature, which satisfies the DOE ultimate target for on-board hydrogen storage.
- clathrate ice,
- phase diagram,
- negative pressure,
- ultralow-density

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References(79)

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Ultralow-Density Clathrate Ices and Phase Diagram under Negative Pressure

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