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Statistical physics and liquid water at negative pressures

Author

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  • Stanley, H.Eugene
  • Barbosa, M.C
  • Mossa, S
  • Netz, P.A
  • Sciortino, F
  • Starr, F.W
  • Yamada, M

Abstract

Angell and his collaborators have underscored the importance of studying water under all extremes of pressure—squeezing to high pressures and stretching to negative pressures. Here we review recent results of molecular dynamics simulations of two models of liquid water, the extended simple point charge (SPC/E) and the Mahoney-Jorgensen transferable intermolecular potential with five points (TIP5P), which is closer to real water than previously proposed classical pairwise additive potentials. In particular, we describe simulations of the TIP5P model for a wide range of deeply supercooled states, including both positive and negative pressures, which reveal (i) the existence of a non-monotonic “nose-shaped” temperature of maximum density (TMD) line and a non-reentrant spinodal, (ii) the presence of a low-temperature phase transition. The TMD that changes slope from negative to positive as P decreases and, notably, the point of crossover between the two behaviors is located at ambient pressure (temperature ≈4°C, and density ≈1g/cm3). We also describe simulations of the dynamics of the SPC/E model, which reveal (iii) the dynamics at negative pressure shows a minimum in the diffusion constant D when the density is decreased at constant temperature, complementary to the known maximum of D at higher pressures, and (iv) the loci of minima of D relative to the spinodal shows that they are inside the thermodynamically metastable regions of the phase diagram. These dynamical results reflect the initial enhancement and subsequent breakdown of the tetrahedral structure and of the hydrogen bond network as the density decreases.

Suggested Citation

  • Stanley, H.Eugene & Barbosa, M.C & Mossa, S & Netz, P.A & Sciortino, F & Starr, F.W & Yamada, M, 2002. "Statistical physics and liquid water at negative pressures," Physica A: Statistical Mechanics and its Applications, Elsevier, vol. 315(1), pages 281-289.
  • Handle: RePEc:eee:phsmap:v:315:y:2002:i:1:p:281-289
    DOI: 10.1016/S0378-4371(02)01536-4
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    References listed on IDEAS

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    1. Netz, Paulo.A & Starr, Francis.W & Barbosa, Marcia C & Stanley, H.Eugene, 2002. "Relation between structural and dynamical anomalies in supercooled water," Physica A: Statistical Mechanics and its Applications, Elsevier, vol. 314(1), pages 470-476.
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    Cited by:

    1. Kwang-Hua, Chu R., 2019. "Neutron scattering analysis of water’s glass transition and micropore collapse in amorphous solid water : Revisited," Physica A: Statistical Mechanics and its Applications, Elsevier, vol. 519(C), pages 18-21.
    2. Stanley, H.Eugene & Buldyrev, Sergey V. & Giovambattista, Nicolas, 2004. "Static heterogeneities in liquid water," Physica A: Statistical Mechanics and its Applications, Elsevier, vol. 342(1), pages 40-47.

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    Keywords

    Water; Diffusion;

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