Pressure-Induced Densification of Ice I-h under Triaxial Mechanical Compression: Dissociation versus Retention of Crystallinity for Intermediate States in Atomistic and Coarse-Grained Water Models

Q Guo and MR Ghaani and PK Nandi and NJ English, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 9, 5267-5274 (2018).

DOI: 10.1021/acs.jpclett.8b02270

Molecular-dynamics (MD) simulation of triaxially pressurized ice I-h up to 30 kbar at 240 K (with sudden mechanical pressurization from its ambient-pressure structure) has been carried out with both the single- particle mW and atomistic TIP4P-Ice water potentials on systems of up to similar to 1 million molecules, for times of the order of 100 ns. It was found that the TIP4P-Ice systems adopted a high-density liquid state above similar to 7 kbar, while densification of the mW systems retained essentially crystalline order, owing to a failure for the tetrahedral network to break down appreciably from its ice I h lattice structure. Both are intermediate states adopted along the path toward respective thermodynamically stable states (and with pressure removal show reversion to I-h for mW and to supercooled liquid for TIP4P-Ice), similar to recent ice electro-freezing simulations in "No Man's Land". Densification kinetics showed faster mW-system adaptation.

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