Structure of a New Dense Amorphous Ice

Finney, John; Bowron, Daniel T.; Soper, A. K.; Loerting, Thomas; Mayer, Erwin; Hallbrucker, Andreas

doi:10.1103/physrevlett.89.205503

Cited by 203 publications

(251 citation statements)

References 30 publications

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“…Annealing (i.e., isobaric heating) of compressed glasses is important experimentally: it has been found that it can change dramatically their properties [25,49,50]. Accordingly, we also have studied the evolution of structural order in isobarically-annealed glasses over a wide range of P .…”

Section: Discussionmentioning

confidence: 99%

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%

Structural order in glassy water

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“…[6] the samples annealed at 11 and 19 kbar reached the same density upon decompression. The clear similarity of the RDF of RP decompressed from 19.5 kbar to that of VHDA recovered at p = 0 in experiment [8] manifested in the distinct peak at r = 3.37Å, very close to the first shell peak, allows us to identify this form as VHDA. Our results are thus compatible with the existence at p = 0 of a well-defined LDA state and a continuum of metastable HDA states with density below that of VHDA [11].…”

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“…Recently several new experimental results [6,7,8,9,10,11] raised new questions about the polyamorphism of ice.…”

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confidence: 99%

“…It has been called very high-density amorphous ice (VHDA) and characterized experimentally using neutron diffraction [8]. Moreover, experiments [9,10] show that by heating HDA to temperatures intermediate between 80 K and 110 K the sample can be trapped in an apparent continuum of metastable structures between HDA and LDA.…”

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confidence: 99%

“…The RP phase can be considered as the real equation of state of the amorphous water (as suggested in Ref. [8] for the VHDA at p = 11.5 kbar). Exploring the RP curve is a challenge for experimentalists due to the instability towards crystallization.…”

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Polyamorphism of Ice at Low Temperatures from Constant-Pressure Simulations

2004

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We report results of MD simulations of amorphous ice in the pressure range 0 -22.5 kbar. The high-density amorphous ice (HDA) prepared by compression of I h ice at T = 80 K is annealed to T = 170 K at intermediate pressures in order to generate relaxed states. We confirm the existence of recently observed phenomena, the very high-density amorphous ice and a continuum of HDA forms. We suggest that both phenomena have their origin in the evolution of the network topology of the annealed HDA phase with decreasing volume, resulting at low temperatures in the metastability of a range of densities.

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Water, Properties of

Geiger

Paschek

2008

Wiley Encyclopedia of Chemical Biology

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Water is well known for its unusual properties, which are the so‐called “anomalies” of the pure liquid, as well as for its special behavior as solvent, such as the hydrophobic hydration effects. During the past few years, a wealth of new insights into the origin of these features has been obtained by various experimental approaches and from computer simulation studies. In this review, we discuss points of special interest in the current water research. These points comprise the unusual properties of supercooled water, including the occurrence of liquid–liquid phase transitions, the related structural changes, and the onset of the unusual temperature dependence of the dynamics of the water molecules. The problem of the hydrogen‐bond network in the pure liquid, in aqueous mixtures and in solutions, can be approached by percolation theory. The properties of ionic and hydrophobic solvation are discussed in detail.

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Structure of a New Dense Amorphous Ice

Cited by 203 publications

References 30 publications

Structural order in glassy water

Structural order in glassy water

Polyamorphism of Ice at Low Temperatures from Constant-Pressure Simulations

Water, Properties of

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