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Structural order in glassy water

Nicolas Giovambattista1, Pablo G. Debenedetti1, Francesco Sciortino2, and H. Eugene Stanley3

  • 1Department of Chemical Engineering, Princeton University, Princeton, New Jersey 08544-5263, USA
  • 2Dipartimento di Fisica and INFM Udr and SOFT: Complex Dynamics in Structured Systems, Universita’ di Roma “La Sapienza”–Piazzale Aldo Moro 2, I-00185, Roma, Italy
  • 3Center for Polymer Studies and Department of Physics, Boston University, Boston, Massachusetts 02215, USA

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Phys. Rev. E 71, 061505 – Published 30 June, 2005

DOI: https://doi.org/10.1103/PhysRevE.71.061505

Abstract

We investigate structural order in glassy water by performing classical molecular dynamics simulations using the extended simple point charge (SPC/E) model of water. We perform isochoric cooling simulations across the glass transition temperature at different cooling rates and densities. We quantify structural order by orientational and translational order metrics. Upon cooling the liquid into the glassy state, both the orientational order parameter Q and translational order parameter τ increase. At T=0K, the glasses fall on a line in the Q−τ plane or order map. The position of this line depends only on density and coincides with the location in the order map of the inherent structures (IS) sampled upon cooling. We evaluate the energy of the IS, eIS(T), and find that both order parameters for the IS are proportional to eIS. We also study the structural order during the transformation of low-density amorphous ice (LDA) to high-density amorphous ice (HDA) upon isothermal compression and are able to identify distinct regions in the order map corresponding to these glasses. Comparison of the order parameters for LDA and HDA with those obtained upon isochoric cooling indicates major structural differences between glasses obtained by cooling and glasses obtained by compression. These structural differences are only weakly reflected in the pair correlation function. We also characterize the evolution of structural order upon isobaric annealing, leading at high pressure to very-high density amorphous ice (VHDA).

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Phys. Rev. E 71, 061505– Published 30 June, 2005
  • Received 24 February 2005

© 2005 American Physical Society

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