Anomalous properties of supercooled water. Heat capacity, expansivity, and proton magnetic resonance chemical shift from 0 to -38%

Angell, C. A.; Shuppert, J. W.; Tucker, J. C.

doi:10.1021/j100644a014

Cited by 296 publications

(224 citation statements)

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“…These crystallization kinetics-based results are in con ict with the evaporation-rate based di usivity results of Ref. [14], indicating that the behavior of water near T x remains fragile with 5 We make predictions for both Á and D. However, the decoupling of D from Á-evidenced by the breakdown of the Stokes-Einstein relationship at low T -means that our predictions for D may not be accurate. The decoupling might be associated with a "normal" component of D that is not strongly a ected by the dramatic increases in Á, such as sometimes observed near critical point [36].…”

Section: Possible Consequences For Dynamic Behaviorsupporting

confidence: 51%

See 1 more Smart Citation

Prediction of entropy and dynamic properties of water below the homogeneous nucleation temperature

Starr

Angell

Stanley

2003

Physica A: Statistical Mechanics and its Applications

128

154

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Section: Possible Consequences For Dynamic Behaviorsupporting

confidence: 51%

“…One possibility is that the properties vary smoothly without a discontinuity [4][5][6][7][8]. A second possibility is that water near T g and water near the melting temperature T m belong to distinct phases, so that a phase transition must occur between them [2,[9][10][11].…”

Section: Introductionmentioning

confidence: 99%

Prediction of entropy and dynamic properties of water below the homogeneous nucleation temperature

Starr

Angell

Stanley

2003

Physica A: Statistical Mechanics and its Applications

128

154

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“…Among liquid water's anomalous properties are the well-known increase of density upon isobaric cooling, 2 the increase of the response functions, such as specific heat and compressibility, upon isobaric cooling, 3,4 and the increase of diffusivity upon isothermal compression 5 (see, e.g., Refs. [6][7][8].…”

Section: Introductionmentioning

confidence: 99%

Pressure-induced transformations in computer simulations of glassy water

Chiu

Starr

Giovambattista

2013

The Journal of Chemical Physics

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Glassy water occurs in at least two broad categories: low-density amorphous (LDA) and highdensity amorphous (HDA) solid water. We perform out-of-equilibrium molecular dynamics simulations to study the transformations of glassy water using the ST2 model. Specifically, we study the known (i) compression-induced LDA-to-HDA, (ii) decompression-induced HDA-to-LDA, and (iii) compression-induced hexagonal ice-to-HDA transformations. We study each transformation for a broad range of compression/decompression temperatures, enabling us to construct a "P-T phase diagram" for glassy water. The resulting phase diagram shows the same qualitative features reported from experiments. While many simulations have probed the liquid-state phase behavior, comparatively little work has examined the transitions of glassy water. We examine how the glass transformations relate to the (first-order) liquid-liquid phase transition previously reported for this model. Specifically, our results support the hypothesis that the liquid-liquid spinodal lines, between a lowdensity and high-density liquid, are extensions of the LDA-HDA transformation lines in the limit of slow compression. Extending decompression runs to negative pressures, we locate the sublimation lines for both LDA and hyperquenched glassy water (HGW), and find that HGW is relatively more stable to the vapor. Additionally, we observe spontaneous crystallization of HDA at high pressure to ice VII. Experiments have also seen crystallization of HDA, but to ice XII. Finally, we contrast the structure of LDA and HDA for the ST2 model with experiments. We find that while the radial distribution functions (RDFs) of LDA are similar to those observed in experiments, considerable differences exist between the HDA RDFs of ST2 water and experiment. The differences in HDA structure, as well as the formation of ice VII (a tetrahedral crystal), are a consequence of ST2 overemphasizing the tetrahedral character of water. © 2013 AIP Publishing LLC.

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“…In particular, at low temperatures an anomalous, singularity-like behavior of some thermodynamic properties is observed in several fluids, 17 including water. 18,19,20 Such behavior can be explained by the influence of a distant liquid-liquid phase transition with a critical point located in the supercooled region.…”

Section: Introductionmentioning

confidence: 99%

Liquid-liquid phase transitions in supercooled water studied by computer simulations of various water models

Brovchenko

Geiger

Oleinikova

2005

The Journal of Chemical Physics

152

160

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Liquid-liquid and liquid-vapor coexistence regions of various water models were determined by MC simulations of isotherms of density fluctuation restricted systems and by Gibbs ensemble MC simulations. All studied water models show multiple liquid-liquid phase transitions in the supercooled region: we observe two transitions of the TIP4P, TIP5P and SPCE model and three transitions of the ST2 model. The location of these phase transitions with respect to the liquid-vapor coexistence curve and the glass temperature is highly sensitive to the water model and its implementation. We suggest, that the apparent thermodynamic singularity of real liquid water in the supercooled region at about 228 K is caused by an approach to the spinodal of the first (lowest density) liquid-liquid phase transition. The well known density maximum of liquid water at 277 K is related to the second liquid-liquid phase transition, which is located at positive pressures with a critical point close to the maximum. A possible order parameter and the universality class of liquid-liquid phase transitions in one-component fluids is discussed.

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Anomalous properties of supercooled water. Heat capacity, expansivity, and proton magnetic resonance chemical shift from 0 to -38%

Cited by 296 publications

References 0 publications

Prediction of entropy and dynamic properties of water below the homogeneous nucleation temperature

Prediction of entropy and dynamic properties of water below the homogeneous nucleation temperature

Pressure-induced transformations in computer simulations of glassy water

Liquid-liquid phase transitions in supercooled water studied by computer simulations of various water models

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