Molecular dynamics study of rhodamine 6G diffusion at n-decane–water interfaces

Piotr Popov, Leo Steinkerchner, and Elizabeth K. Mann
Phys. Rev. E 91, 053308 – Published 26 May 2015

Abstract

Two-dimensional diffusion of a rhodamine 6G fluorescent tracer molecule at the n-decane–water interface was studied with all-atom molecular dynamics simulations. In agreement with experimental data, we find increased mobility of the tracer at the n-decane–water interfaces in comparison to its mobility in bulk water. Orientational ordering of water and n-decane molecules near the interface is observed, and may change the interfacial viscosity as suggested to explain the experimental data. However, the restricted rotational motion of the rhodamine molecule at the interface suggests that the Saffman-Delbrück model may be a more appropriate approximation of rhodamine diffusion at n-decane–water interfaces, and, without any decrease in interfacial viscosity, suggests faster diffusion consistent with both experimental and simulation values.

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  • Received 26 February 2015

DOI:https://doi.org/10.1103/PhysRevE.91.053308

©2015 American Physical Society

Authors & Affiliations

Piotr Popov1, Leo Steinkerchner1,2, and Elizabeth K. Mann1

  • 1Physics Department, Kent State University, Kent, Ohio, USA, 44242
  • 2Wadsworth High School, Wadsworth, Ohio, USA, 44281

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Issue

Vol. 91, Iss. 5 — May 2015

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