Thermodynamics, Structure, and Dynamics of Water Confined between Hydrophobic Plates

Abstract

We perform molecular dynamics simulations of 512 water-like 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 $\approx 40$ K. The dynamics and structure of the confined water resemble bulk water at higher temperatures, consistent with the shift of thermodynamic anomalies to lower temperature. Due to this $T$ shift, our confined water simulations (down to $T=220$ K) do not reach sufficiently low temperature to observe a liquid-liquid phase transition found for bulk water at $T\approx 215$ K using the TIP5P potential. We find that the different crystalline structures that can form for two different separations of the plates, 0.7 nm and 1.10 nm, have no counterparts in the bulk system, and discuss the relevance to experiments on confined water.

31 pages, 14 figures

References in corpus (18)

• Pressure Dependence of Fragile-to-Strong Transition and a Possible Second Critical Point in Supercooled Confined Water
• Generic mechanism for generating a liquid-liquid phase transition
• Cooperative motion and growing length scales in supercooled confined liquids
• Interplay Between Time-Temperature-Transformation and the Liquid-Liquid Phase Transition in Water
• Phase behavior of a system of particles with core collapse
• How the Liquid-Liquid Transition Affects Hydrophobic Hydration in Deeply Supercooled Water
• Glass transition and layering effects in confined water: a computer simulation study
• Supercooled confined water and the Mode Coupling crossover temperature
• Static and Dynamic Properties of Stretched Water
• Intra-molecular coupling as a mechanism for a liquid-liquid phase transition
• Slow dynamics of water under pressure
• Static and Dynamic Anomalies in a Repulsive Spherical Ramp Liquid: Theory and Simulation
• Metastable liquid-liquid phase transition in a single-component system with only one crystal phase and no density anomaly
• Thermodynamic and structural aspects of the potential energy surface of simulated water
• Physics of the liquid-liquid critical point
• Minimum energy configurations of repelling particles in two dimensions
• Single particle slow dynamics of confined water
• Double dynamical regime of confined water

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