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Relation between structural and dynamical anomalies in supercooled water

Author

Listed:
  • Netz, Paulo.A
  • Starr, Francis.W
  • Barbosa, Marcia C
  • Stanley, H.Eugene

Abstract

We step toward the elucidation of the relation between the structural and dynamic anomalies in supercooled water. We present the results of molecular dynamics simulations of the extended simple point charge (SPC/E) model of water for the translational and rotational diffusion and for the number of neighbors and hydrogen bonds. We find that the product of diffusion coefficient and relaxation time is nearly constant. The coupling between the two mobilities is explained in the framework of the structural anomalies.

Suggested Citation

  • 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.
    • Handle: RePEc:eee:phsmap:v:314:y:2002:i:1:p:470-476
    DOI: 10.1016/S0378-4371(02)01083-X
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    Citations

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    Cited by:

    1. 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.
    2. Bordin, José Rafael, 2016. "Waterlike features, liquid–crystal phase and self-assembly in Janus dumbbells," Physica A: Statistical Mechanics and its Applications, Elsevier, vol. 459(C), pages 1-8.
    3. Bordin, José Rafael & Barbosa, Marcia C., 2017. "Flow and structure of fluids in functionalized nanopores," Physica A: Statistical Mechanics and its Applications, Elsevier, vol. 467(C), pages 137-147.
    4. Köhler, Mateus Henrique & Barbosa, Rafael C. & da Silva, Leandro B. & Barbosa, Marcia C., 2017. "Role of the hydrophobic and hydrophilic sites in the dynamic crossover of the protein-hydration water," Physica A: Statistical Mechanics and its Applications, Elsevier, vol. 468(C), pages 733-739.

    More about this item

    Keywords

    Water; Supercooled; Anomalies;
    All these keywords.

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