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Journal of Chemical Physics / Volume 136 / Issue 4 / ARTICLES / Condensed Phase Dynamics, Structure, and Thermodynamics: Spectroscopy, Reactions, and Relaxation

J. Chem. Phys. 136, 044513 (2012); http://dx.doi.org/10.1063/1.3679404 (7 pages)

Reorientation dynamics of nanoconfined water: Power-law decay, hydrogen-bond jumps, and test of a two-state model

Damien Laage1 and Ward H. Thompson2

1Department of Chemistry, Ecole Normale Supérieure, UMR ENS-CNRS-UPMC 8640, 24 rue Lhomond, 75005 Paris, France
2Department of Chemistry, University of Kansas, Lawrence, Kansas 66045, USA

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(Received 3 November 2011; accepted 6 January 2012; published online 25 January 2012)

The reorientation dynamics of water confined within nanoscale, hydrophilic silica 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.

© 2012 American Institute of Physics

Article Outline

  1. INTRODUCTION
  2. COMPUTATIONAL METHODOLOGY
  3. REORIENTATION DYNAMICS
  4. TEST OF A TWO-STATE MODEL
  5. HYDROGEN-BOND JUMP PICTURE
  6. CONCLUDING REMARKS

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KEYWORDS, PACS, and IPC

Keywords

hydrogen bonds, hydrophilicity, hydrophobicity, molecular dynamics method, molecular reorientation, nanostructured materials, silicon compounds, water

PACS

International Patent Classification (IPC)

ARTICLE DATA

Digital Object Identifier
http://dx.doi.org/10.1063/1.3679404

PUBLICATION DATA

ISSN

0021-9606 (print)  
1089-7690 (online)

Publisher

$abstract.society.value is a Member of CrossRef American Institute of Physics

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