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Thermodynamics, structure, and dynamics of water confined between hydrophobic plates

Pradeep Kumar1, Sergey V. Buldyrev1,2, Francis W. Starr3, Nicolas Giovambattista1,4, and H. Eugene Stanley1

  • 1Center for Polymer Studies and Department of Physics Boston University, 590 Commonwealth Avenue, Boston, Massachusetts 02215, USA
  • 2Department of Physics, Yeshiva University, 500 West 185th Street, New York, New York 10033, USA
  • 3Department of Physics, Wesleyan University, Middletown, Connecticut 06459 USA
  • 4Department of Chemical Engineering, Princeton University, Princeton, New Jersey 08544, USA

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Phys. Rev. E 72, 051503 – Published 11 November, 2005

DOI: https://doi.org/10.1103/PhysRevE.72.051503

Abstract

We perform molecular dynamics simulations of 512 waterlike molecules that interact via the TIP5P potential and are confined between two smooth hydrophobic plates that are separated by 1.10 nm. We find that the anomalous thermodynamic properties of water are shifted to lower temperatures relative to the bulk by ≈40K. The dynamics and structure of the confined water resemble bulk water at higher temperatures, consistent with the shift of thermodynamic anomalies to lower temperature. Because of this T shift, our confined water simulations (down to T=220K) do not reach sufficiently low temperature to observe a liquid-liquid phase transition found for bulk water at T≈215K using the TIP5P potential, but we see inflections in P−ρ isotherms at lower temperatures presumably due to the presence of a liquid-liquid critical point. We find that the different crystalline structures that can form for two different separations of the plates, 0.7 and 1.10 nm, have no counterparts in the bulk system, and we discuss the relevance to experiments on confined water.

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Phys. Rev. E 72, 051503– Published 11 November, 2005
  • Received 27 May 2005

© 2005 American Physical Society

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