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Structural and thermodynamic properties of different phases of supercooled liquid water.

Jedlovszky, P and Pártay, LB and Bartók, AP and Voloshin, VP and Medvedev, NN and Garberoglio, G and Vallauri, R (2008) Structural and thermodynamic properties of different phases of supercooled liquid water. J Chem Phys, 128. 244503-.

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Computer simulation results are reported for a realistic polarizable potential model of water in the supercooled region. Three states, corresponding to the low density amorphous ice, high density amorphous ice, and very high density amorphous ice phases are chosen for the analyses. These states are located close to the liquid-liquid coexistence lines already shown to exist for the considered model. Thermodynamic and structural quantities are calculated, in order to characterize the properties of the three phases. The results point out the increasing relevance of the interstitial neighbors, which clearly appear in going from the low to the very high density amorphous phases. The interstitial neighbors are found to be, at the same time, also distant neighbors along the hydrogen bonded network of the molecules. The role of these interstitial neighbors has been discussed in connection with the interpretation of recent neutron scattering measurements. The structural properties of the systems are characterized by looking at the angular distribution of neighboring molecules, volume and face area distribution of the Voronoi polyhedra, and order parameters. The cumulative analysis of all the corresponding results confirms the assumption that a close similarity between the structural arrangement of molecules in the three explored amorphous phases and that of the ice polymorphs I(h), III, and VI exists.

Item Type: Article
Divisions: Div C > Applied Mechanics
Depositing User: Cron Job
Date Deposited: 17 Jul 2017 19:25
Last Modified: 21 Jun 2018 02:42