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Shear dynamics of hydration layers.

Yongsheng Leng¹, Peter T Cummings

¹Department of Chemical Engineering, Vanderbilt University, Nashville, TN 37235, USA. yongsheng.leng@vanderbilt.edu

The Journal of Chemical Physics

|September 27, 2006

Summary

Molecular dynamics simulations reveal distinct shear behaviors in confined water layers. Thicker films behave fluidly, while bilayer ice exhibits shear thickening and thinning, indicating high viscosity under confinement.

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Area of Science:

Physical Chemistry
Surface Science
Computational Physics

Background:

Understanding the behavior of confined water is crucial for various scientific fields.
Previous studies using surface force balance experiments have provided insights into water film shear dynamics.

Purpose of the Study:

To investigate the shear dynamics and relaxation properties of hydration layers confined between mica surfaces using molecular dynamics simulations.
To compare simulation results with experimental observations and explore the behavior of water under extreme confinement.

Main Methods:

Molecular dynamics (MD) simulations were employed to model hydration layers of varying thicknesses (0.61-2.44 nm) between mica surfaces.
Analysis focused on external shear response, internal relaxation times, and boundary slip phenomena.

Main Results:

For thicker films (0.92-2.44 nm), fluidic shear responses consistent with experimental data were observed.
A bilayer ice structure (0.61 nm) exhibited significant shear enhancement and thinning across a broad shear rate range.
The bilayer ice showed a long rotational relaxation time (0.017 ms), leading to a very high calculated shear viscosity, aligning with recent experimental findings.

Conclusions:

Confined water layers display complex shear dynamics dependent on thickness and phase.
Bilayer ice under confinement exhibits non-Newtonian fluid behavior with exceptionally high viscosity.
A no-slip boundary condition is proposed for aqueous salt solutions confined between hydrophilic mica surfaces under specific conditions.

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