We model, via classical molecular dynamics simulations, the plastic phase of ice VII across a wide range of the phase diagram of interest for planetary investigations. Although structural and dynamical properties of plastic ice VII are mostly independent on the thermodynamic conditions, the hydrogen bond network (HBN) acquires a diverse spectrum of topologies distinctly different from that of liquid water and of ice VII simulated at the same pressure. We observe that the HBN topology of plastic ice carries some degree of similarity with the crystal phase, stronger at thermodynamic conditions proximal to ice VII, and gradually lessening when approaching the liquid state. Our results enrich our understanding of the properties of water at high pressure and high temperature and may help in rationalizing the geology of water-rich planets.
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7 September 2022
Research Article|
September 02 2022
Temperature- and pressure-dependence of the hydrogen bond network in plastic ice VII
Special Collection:
Fluids Meet Solids
Alberto Toffano;
Alberto Toffano
(Investigation, Software, Visualization)
1
School of Mathematics, University of Bristol
, Bristol BS8 1TW, United Kingdom
2
IBM Research Europe, Hartree Centre
, Daresbury WA4 4AD, United Kingdom
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John Russo
;
John Russo
(Conceptualization, Data curation, Investigation, Writing – review & editing)
3
Department of Physics, Sapienza University of Rome
, Piazzale Aldo Moro 5, 00185 Rome, Italy
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Maria Rescigno
;
Maria Rescigno
(Investigation)
3
Department of Physics, Sapienza University of Rome
, Piazzale Aldo Moro 5, 00185 Rome, Italy
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Umbertoluca Ranieri
;
Umbertoluca Ranieri
(Investigation)
3
Department of Physics, Sapienza University of Rome
, Piazzale Aldo Moro 5, 00185 Rome, Italy
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Livia E. Bove
;
Livia E. Bove
(Investigation, Writing – original draft)
3
Department of Physics, Sapienza University of Rome
, Piazzale Aldo Moro 5, 00185 Rome, Italy
4
Institut de Minéralogie, de Physique des Matériaux et de Cosmochimie, Sorbonne Université, CNRS UMR7590
, 75005 Paris, France
5
Earth and Planetary Science Laboratory, Institute of Physics, Ecole Polytechnique Fédérale de Lausanne
, CH-1015 Lausanne, Switzerland
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Fausto Martelli
Fausto Martelli
a)
(Conceptualization, Data curation, Formal analysis, Investigation, Methodology, Writing – original draft, Writing – review & editing)
2
IBM Research Europe, Hartree Centre
, Daresbury WA4 4AD, United Kingdom
a)Author to whom correspondence should be addressed: fausto.martelli@ibm.com
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a)Author to whom correspondence should be addressed: fausto.martelli@ibm.com
Note: This paper is part of the JCP Special Topic on Fluids Meets Solids.
J. Chem. Phys. 157, 094502 (2022)
Article history
Received:
July 18 2022
Accepted:
August 09 2022
Citation
Alberto Toffano, John Russo, Maria Rescigno, Umbertoluca Ranieri, Livia E. Bove, Fausto Martelli; Temperature- and pressure-dependence of the hydrogen bond network in plastic ice VII. J. Chem. Phys. 7 September 2022; 157 (9): 094502. https://doi.org/10.1063/5.0111189
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