Polyamorphism of Ice at Low Temperatures from Constant-Pressure Simulations

Martoňák, Roman; Donadio, Davide; Parrinello, Michele

doi:10.1103/physrevlett.92.225702

Cited by 98 publications

(111 citation statements)

References 25 publications

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“…Annealing HDA (this corresponds to the HDA→VHDA/RHDA transformation [29,30,49]), reduces the orientational order appreciably, and causes a slight increase in translational order. While structural changes upon annealing are significant, they do not cause LDA or HDA to move outside of their respective regions in the order map (defined before annealing).…”

Section: Discussionmentioning

confidence: 99%

“…VHDA/RHDA can also be obtained in computer simulations using the SPC/E [30] and the TIP4P models [29]. In fact, it has been found [26] that annealing effects are present upon heating not only HDA, but also LDA and intermediate glasses in the LDA→HDA transformation.…”

Section: B Annealed Amorphous Icementioning

confidence: 99%

“…Recently, it has been found that upon annealing or heating isobarically samples of HDA at high-P , the glass becomes denser [49]; the resulting glass is called very-high-density glass (VHDA) or relaxed HDA (RHDA) [26,29,30]. VHDA/RHDA can also be obtained in computer simulations using the SPC/E [30] and the TIP4P models [29].…”

Section: B Annealed Amorphous Icementioning

confidence: 99%

“…Whether VHDA/RHDA is simply yet another form of glassy water or whether, as suggested by simulations [29,30], it is the more stable form to which HDA relaxes irreversibly is a question currently under investigation.…”

Section: Introductionmentioning

confidence: 99%

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Structural order in glassy water

et al. 2005

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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 = 0 K, 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, 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 1 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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Section: Discussionmentioning

confidence: 99%

Section: B Annealed Amorphous Icementioning

confidence: 99%

Section: B Annealed Amorphous Icementioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Structural order in glassy water

et al. 2005

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“…6 There is some evidence, even if not definitive, of the presence of the two liquid phases. [7][8][9] Recently, experimental results in nanoscale hydrophilic pores show a crossover from fragile to strong diffusivity as temperature is lowered, in the supercooled region, at constant pressure. [10][11][12] The concept of fragility, introduced by Angell, 13 classifies the liquids as strong or fragile, whether the diffusion coefficient displays Arrhenius or non-Arrhenius behavior, respectively.…”

Section: Introductionmentioning

confidence: 99%

Diffusion anomaly and dynamic transitions in the Bell–Lavis water model

Szortyka

Fiore

Henriques

et al. 2010

The Journal of Chemical Physics

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A molecular dynamics investigation of the structural and dynamic properties of the ionic liquid 1-n-butyl-3-methylimidazolium bis(trifluoromethanesulfonyl)imide J. Chem. Phys. 135, 124507 (2011) Dynamics of thermal diffusion in a linear temperature field J. Appl. Phys. 110, 044908 (2011) Soret motion in non-ionic binary molecular mixtures J. Chem. Phys. 135, 054102 (2011) On the coupling between slow diffusion transport and barrier crossing in nucleation J. Chem. Phys In this paper we investigate the dynamic properties of the minimal Bell-Lavis ͑BL͒ water model and their relation to the thermodynamic anomalies. The BL model is defined on a triangular lattice in which water molecules are represented by particles with three symmetric bonding arms interacting through van der Waals and hydrogen bonds. We have studied the model diffusivity in different regions of the phase diagram through Monte Carlo simulations. Our results show that the model displays a region of anomalous diffusion which lies inside the region of anomalous density, englobed by the line of temperatures of maximum density. Further, we have found that the diffusivity undergoes a dynamic transition which may be classified as fragile-to-strong transition at the critical line only at low pressures. At higher densities, no dynamic transition is seen on crossing the critical line. Thus evidence from this study is that relation of dynamic transitions to criticality may be discarded.

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Polyamorphism in Water

Mishima¹

2013

Liquid Polymorphism

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Polyamorphism of Ice at Low Temperatures from Constant-Pressure Simulations

Cited by 98 publications

References 25 publications

Structural order in glassy water

Structural order in glassy water

Diffusion anomaly and dynamic transitions in the Bell–Lavis water model

Polyamorphism in Water

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