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Reorientation dynamics of nanoconfined water: Power-law decay, hydrogen-bond jumps, and test of a two-state model
Laage, Damien Thompson, Ward H.
Laage, Damien
Thompson, Ward H.
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Abstract
The reorientation dynamics of water confined within nanoscale, hydrophilicsilica pores are investigated using molecular dynamics simulations. The effect of surface hydrogen-bonding and electrostatic interactions are examined by comparing with both a silica pore with no charges (representing hydrophobic confinement) and bulk water. The OH reorientation in water is found to slow significantly in hydrophilic confinement compared to bulk water, and is well-described by a power-law decay extending beyond one nanosecond. In contrast, the dynamics of water in the hydrophobic pore are more modestly affected. A two-state model, commonly used to interpret confined liquid properties, is tested by analysis of the position-dependence of the water dynamics. While the two-state model provides a good fit of the orientational decay, our molecular-level analysis evidences that it relies on an over-simplified picture of water dynamics. In contrast with the two-state model assumptions, the interface dynamics is markedly heterogeneous, especially in the hydrophilic pore and there is no single interfacial state with a common dynamics.
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This is the publisher's version, also available electronically from http://scitation.aip.org/content/aip/journal/jcp/136/4/10.1063/1.3679404.
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2012-01-25
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American Institute of Physics
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Laage, Damien; Thompson, Ward H. (2012). "Reorientation dynamics of nanoconfined water: Power-law decay, hydrogen-bond jumps, and test of a two-state model." The Journal of Chemical Physics, 136(4):044513. http://dx.doi.org/10.1063/1.3679404