Clathrate ice sL: a new crystalline phase of ice with ultralow density predicted by first-principles phase diagram computations

Literature Information

Publication Date 2018-02-28
DOI 10.1039/C8CP00699G
Impact Factor 3.676
Authors

Lars Ojamäe


View Original

Abstract

In contrast to the rich knowledge of water and 17 experimentally confirmed crystalline phases of solid water under positive pressures, water under negative pressure has been poorly explored. In this study, a new crystalline phase of ice with ultralow density (0.6 g cm−3), named “clathrate ice sL”, is constructed by nano water cage clusters, and it is predicted to be stable under a lower negative pressure than the experimentally confirmed sII phase by first-principles phase diagram computations, thereby extending the phase diagram of water to negative pressure regions below −5170 bar at 0 K and below −4761 bar at 300 K. In addition, according to our theoretical prediction, the optimal hydrogen storage mass density in the new clathrate ice sL is 7.7 wt% (larger than the 2017 DOE target of 5.5 wt%), which would set a new record of hydrogen storage capacity in clathrate hydrates. The finding of clathrate ice sL not only proposes a new type of crystalline ice under negative pressure but also explores the potential applications of the ultralow density ice phases while extending the water phase diagram and enriching the knowledge of people about water.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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