Evolution from surface-influenced to bulk-like dynamics in nanoscopically confined water

Santiago Romero Vargas Castrillón, Nicolás Giovambattista, Unan A. Aksay, Pablo G. Debenedetti

Research output: Contribution to journalArticle

74 Scopus citations

Abstract

We use molecular dynamics simulations to study the influence of confinement on the dynamics of a nanoscopic water film at T = 300 K and p = 1.0 g cm -3. We consider two infinite hydrophilic (β-cristobalite) silica surfaces separated by distances between 0.6 and 5.0 nm. The width of the region characterized by surfacedominated slowing down of water rotational dynamics is ̃0.5 nm, while the corresponding width for translational dynamics is ̃1.0 nm. The different extent of perturbation undergone by the in-plane dynamic properties is evidence of rotational-translational decoupling. The local in-plane rotational relaxation time and translational diffusion coefficient collapse onto confinement-independent "master" profiles as long as the separation d > 1.0 nm. Long-time tails in the perpendicular component of the dipóle moment autocorrelation function are indicative of anisotropic behavior in the rotational relaxation.

Original languageEnglish (US)
Pages (from-to)7973-7976
Number of pages4
JournalJournal of Physical Chemistry B
Volume113
Issue number23
DOIs
StatePublished - Jun 11 2009

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films
  • Materials Chemistry

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