Behavior of water in contact with model hydrophobic cavities and tunnels and carbon nanotubes

By means of molecular dynamics simulations we analyze the behavior of water in contact with model hydrophobic cavities and tunnels. We study the hydration and filling propensity of cavities and tunnels carved in alkane monolayers and, for comparison, we also study single-walled carbon nanotubes of s...

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Bibliographic Details
Published in:The European physical journal. E, Soft matter and biological physics Soft matter and biological physics, 2011-10, Vol.34 (10), p.114, Article 114
Main Authors: Schulz, E. P., Alarcón, L. M., Appignanesi, G. A.
Format: Article
Language:English
Subjects:
Alkanes - chemistry
Biological and Medical Physics
Biophysics
Chemistry
Colloidal state and disperse state
Complex Fluids and Microfluidics
Complex Systems
Exact sciences and technology
General and physical chemistry
Hydrogen Bonding
Hydrophobic and Hydrophilic Interactions
Models, Molecular
Molecular Conformation
Nanotechnology
Nanotubes, Carbon - chemistry
Physics
Physics and Astronomy
Polymer Sciences
Porous materials
Regular Article
Soft and Granular Matter
Solid-liquid interface
Surface physical chemistry
Surface Properties
Surfaces and Interfaces
Thin Films
Water - chemistry
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Summary:By means of molecular dynamics simulations we analyze the behavior of water in contact with model hydrophobic cavities and tunnels. We study the hydration and filling propensity of cavities and tunnels carved in alkane monolayers and, for comparison, we also study single-walled carbon nanotubes of similar size. Our results will determine the dependence of the filling propensity as a function of cavity size while revealing the dynamical nature of the process with alternation of filled and dry states. Concerning the tunnels built across the monolayer, we shall show that the minimum diameter in order to get filled is about twice as large as that for the carbon nanotubes, thus evidencing a more hydrophobic behavior. The existence of water-water hydrogen bonds, a necessary condition for penetration, will also be made evident.
ISSN:1292-8941
1292-895X
DOI:10.1140/epje/i2011-11114-8