Structural Order in Glassy Water

Details Structural Order in Glassy Water Structural Order in Glassy Water

2005-02-25

arxiv.org/abs/cond-mat/0502617v1

published in Phys. Rev. E 71, 061505 (2005).

Physics

Condensed Matter

Soft Condensed Matter

submitted

Scientific paper

10.1103/PhysRevE.71.061505

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 $\tau$ increase. At T=0 K, the glasses fall on a line in the $Q$-$\tau$ plane or {\it 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, $e_{IS}(T)$, and find that both order parameters for the IS are proportional to $e_{IS}$. 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).

Affiliated with

Also associated with

No associations

Rating

Structural Order in Glassy Water does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with Structural Order in Glassy Water, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Structural Order in Glassy Water will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-303592