Prediction of a new ice clathrate with record low density: A potential candidate as ice XIX in guest-free form

Yingying Huang; Chongqin Zhu; Lu Wang; Jijun Zhao; Xiao Cheng Zeng

doi:10.1016/j.cplett.2017.01.035

Prediction of a new ice clathrate with record low density: A potential candidate as ice XIX in guest-free form

Yingying Huang
, Chongqin Zhu
, Lu Wang
, Jijun Zhao^*
, Xiao Cheng Zeng

^*Corresponding author for this work

Research output: Journal Publications and Reviews › RGC 21 - Publication in refereed journal › peer-review

42 Citations (Scopus)

Abstract

Using extensive Monte Carlo packing algorithm and dispersion-corrected density functional theory optimization, we predict a new cubic crystalline phase of ice clathrate, named as s-IV, which is composed of eight large icosihexahedral cavities (12⁴6⁴4¹⁸), eight intermediate dodecahedral cavities (6⁶4⁶), and sixteen small octahedral cavities (6²4⁶) per unit cell. Based on DFT calculations, we find that the s-IV ice clathrate with an extremely low mass density of 0.506 g/cm³. In the P-T phase diagram of water described by the TIP4P/2005 water model, the s-IV ice clathrate becomes a more stable ice polymorph in the negative-pressure region, e.g., below –3830 bar at 0 K, below –4882 bar at 115 K, and below –7292 bar at 200 K.

Original language	English
Pages (from-to)	186-191
Journal	Chemical Physics Letters
Volume	671
DOIs	https://doi.org/10.1016/j.cplett.2017.01.035
Publication status	Published - 2017
Externally published	Yes

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Publication details (e.g. title, author(s), publication statuses and dates) are captured on an “AS IS” and “AS AVAILABLE” basis at the time of record harvesting from the data source. Suggestions for further amendments or supplementary information can be sent to [email protected].

Research Keywords

Ice clathrate
Low density
Negative pressure
Phase diagram

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title = "Prediction of a new ice clathrate with record low density: A potential candidate as ice XIX in guest-free form",

abstract = "Using extensive Monte Carlo packing algorithm and dispersion-corrected density functional theory optimization, we predict a new cubic crystalline phase of ice clathrate, named as s-IV, which is composed of eight large icosihexahedral cavities (12464418), eight intermediate dodecahedral cavities (6646), and sixteen small octahedral cavities (6246) per unit cell. Based on DFT calculations, we find that the s-IV ice clathrate with an extremely low mass density of 0.506 g/cm3. In the P-T phase diagram of water described by the TIP4P/2005 water model, the s-IV ice clathrate becomes a more stable ice polymorph in the negative-pressure region, e.g., below –3830 bar at 0 K, below –4882 bar at 115 K, and below –7292 bar at 200 K.",

keywords = "Ice clathrate, Low density, Negative pressure, Phase diagram",

author = "Yingying Huang and Chongqin Zhu and Lu Wang and Jijun Zhao and Zeng, \{Xiao Cheng\}",

note = "Publication details (e.g. title, author(s), publication statuses and dates) are captured on an “AS IS” and “AS AVAILABLE” basis at the time of record harvesting from the data source. Suggestions for further amendments or supplementary information can be sent to [email protected].",

year = "2017",

doi = "10.1016/j.cplett.2017.01.035",

language = "English",

volume = "671",

pages = "186--191",

journal = "Chemical Physics Letters",

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TY - JOUR

T1 - Prediction of a new ice clathrate with record low density

T2 - A potential candidate as ice XIX in guest-free form

AU - Huang, Yingying

AU - Zhu, Chongqin

AU - Wang, Lu

AU - Zhao, Jijun

AU - Zeng, Xiao Cheng

N1 - Publication details (e.g. title, author(s), publication statuses and dates) are captured on an “AS IS” and “AS AVAILABLE” basis at the time of record harvesting from the data source. Suggestions for further amendments or supplementary information can be sent to [email protected].

PY - 2017

Y1 - 2017

N2 - Using extensive Monte Carlo packing algorithm and dispersion-corrected density functional theory optimization, we predict a new cubic crystalline phase of ice clathrate, named as s-IV, which is composed of eight large icosihexahedral cavities (12464418), eight intermediate dodecahedral cavities (6646), and sixteen small octahedral cavities (6246) per unit cell. Based on DFT calculations, we find that the s-IV ice clathrate with an extremely low mass density of 0.506 g/cm3. In the P-T phase diagram of water described by the TIP4P/2005 water model, the s-IV ice clathrate becomes a more stable ice polymorph in the negative-pressure region, e.g., below –3830 bar at 0 K, below –4882 bar at 115 K, and below –7292 bar at 200 K.

AB - Using extensive Monte Carlo packing algorithm and dispersion-corrected density functional theory optimization, we predict a new cubic crystalline phase of ice clathrate, named as s-IV, which is composed of eight large icosihexahedral cavities (12464418), eight intermediate dodecahedral cavities (6646), and sixteen small octahedral cavities (6246) per unit cell. Based on DFT calculations, we find that the s-IV ice clathrate with an extremely low mass density of 0.506 g/cm3. In the P-T phase diagram of water described by the TIP4P/2005 water model, the s-IV ice clathrate becomes a more stable ice polymorph in the negative-pressure region, e.g., below –3830 bar at 0 K, below –4882 bar at 115 K, and below –7292 bar at 200 K.

KW - Ice clathrate

KW - Low density

KW - Negative pressure

KW - Phase diagram

UR - https://www.scopus.com/pages/publications/85010223951

UR - https://www.scopus.com/record/pubmetrics.uri?eid=2-s2.0-85010223951&origin=recordpage

U2 - 10.1016/j.cplett.2017.01.035

DO - 10.1016/j.cplett.2017.01.035

M3 - RGC 21 - Publication in refereed journal

SN - 0009-2614

VL - 671

SP - 186

EP - 191

JO - Chemical Physics Letters

JF - Chemical Physics Letters

ER -

Prediction of a new ice clathrate with record low density: A potential candidate as ice XIX in guest-free form

Abstract

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Research Keywords

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