Mukherjee, S and Bagchi, B (2021) Theoretical analyses of pressure induced glass transition in water: Signatures of surprising diffusion-entropy scaling across the transition. In: Molecular Physics .
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Because of the negative inclination of the solid�liquid phase separation line in water, ice Ih melts on compression. We carry out molecular dynamics simulations using TIP4P/Ice water model. We find that increase in pressure drives the liquid water into a high density metastable glassy state, at relatively high pressure (greater than �30 kbar). The crystal-to-glass transition is characterised by a rapid approach to a zero diffusion state and absence of crystalline order in the static structure factor. The vitrification is found to occur even at high temperatures (T > 250 K). We study this novel glass transition process at four temperatures (80, 250, 300 and 320 K). The transition pressure increases with an increase in temperature, as expected. Interestingly, we find that the total rate of change of entropy with pressure undergoes a change at/near the glass transition. We discover a pressure-induced realignment of water molecules resulting in two well-separated peaks in the O�O�O angle distribution among neighbouring molecules. The difference between the positions of these two peaks undergoes a sharp change at the vitrification pressure suggesting that it can serve as an appropriate order parameter to detect the glass transition point. © 2021 Informa UK Limited, trading as Taylor & Francis Group.
| Item Type: | Journal Article |
|---|---|
| Publication: | Molecular Physics |
| Publisher: | Taylor and Francis Ltd. |
| Additional Information: | The copyright for this article belongs to Taylor and Francis Ltd. |
| Keywords: | Crystal structure; Entropy; Glass; Molecular dynamics; Molecules; Phase separation; Vitrification, Angle distribution; Crystalline order; Glass transition points; Increase in pressure; Liquid phase separation; Molecular dynamics simulations; Static structure factors; Transition pressure, Glass transition |
| Department/Centre: | Division of Chemical Sciences > Solid State & Structural Chemistry Unit |
| Date Deposited: | 17 Aug 2021 08:58 |
| Last Modified: | 17 Aug 2021 08:58 |
| URI: | http://eprints.iisc.ac.in/id/eprint/69195 |
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