4.7 Article

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

期刊

PHYSICAL REVIEW E
卷 91, 期 5, 页码 -

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AMER PHYSICAL SOC
DOI: 10.1103/PhysRevE.91.053308

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  1. National Science Foundation (NSF) [DMR-0907055]
  2. Ohio Supercomputing Center [PGS0224-2.]
  3. Division Of Materials Research
  4. Direct For Mathematical & Physical Scien [0907055] Funding Source: National Science Foundation

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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-Delbruck 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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