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Clathrate ice sL: a new crystalline phase of ice with ultralow density predicted by first-principles phase diagram computations
Linköping University, Department of Physics, Chemistry and Biology, Chemistry. Linköping University, Faculty of Science & Engineering. Beijing Univ Chem Technol, Peoples R China.
Linköping University, Department of Physics, Chemistry and Biology, Chemistry. Linköping University, Faculty of Science & Engineering.ORCID iD: 0000-0002-5341-2637
2018 (English)In: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, Vol. 20, no 12, p. 8333-8340Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
ROYAL SOC CHEMISTRY , 2018. Vol. 20, no 12, p. 8333-8340
National Category
Physical Chemistry
Identifiers
URN: urn:nbn:se:liu:diva-147410DOI: 10.1039/c8cp00699gISI: 000428778100041PubMedID: 29533403OAI: oai:DiVA.org:liu-147410DiVA, id: diva2:1206686
Note

Funding Agencies|National Natural Science Foundation of China [21703006]; China Postdoctoral Science Foundation [2017M620582]; Swedish Research Council (VR)

Available from: 2018-05-17 Created: 2018-05-17 Last updated: 2018-05-17

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