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Cited by 421

The DOI matches its Crossref record; 48 of the 48 references it cites were found in a registry or an index.

Molecular origins of fluorocarbon hydrophobicity

Dalvi, Vishwanath H., Rossky, Peter J.·2010·Proceedings of the National Academy of Sciences
DOI 10.1073/pnas.0915169107
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Abstract

We have undertaken atomistic molecular simulations to systematically determine the structural contributions to the hydrophobicity of fluorinated solutes and surfaces compared to the corresponding hydrocarbon, yielding a unified explanation for these phenomena. We have transformed a short chain alkane, n-octane, to n-perfluorooctane in stages. The free-energy changes and the entropic components calculated for each transformation stage yield considerable insight into the relevant physics. To evaluate the effect of a surface, we have also conducted contact-angle simulations of water on self-assembled monolayers of hydrocarbon and fluorocarbon thiols. Our results, which are consistent with experimental observations, indicate that the hydrophobicity of the fluorocarbon, whether the interaction with water is as solute or as surface, is due to its “fatness.” In solution, the extra work of cavity formation to accommodate a fluorocarbon, compared to a hydrocarbon, is not offset by enhanced energetic interactions with water. The enhanced hydrophobicity of fluorinated surfaces arises because fluorocarbons pack less densely on surfaces leading to poorer van der Waals interactions with water. We find that interaction of water with a hydrophobic solute/surface is primarily a function of van der Waals interactions and is substantially independent of electrostatic interactions. This independence is primarily due to the strong tendency of water at room temperature to maintain its hydrogen bonding network structure at an interface lacking hydrophilic sites.

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Research works printed but not linked: 1

  1. RS Berry, SA Rice, J Ross, Table 21.13. Physical Chemistry (Oxford Univ Press, Oxford, Table 21.13. (2000).

Cited by

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Metadata

Authors
Dalvi, V. H., & Rossky, P. J.
Affiliations
Departments of Chemical Engineering and
Venue
Proceedings of the National Academy of Sciences
Publisher
National Academy of Sciences
Published
2010-07-19
Volume
107
Issue
31
Pages
13603-13607
ISSN
  • 0027-8424
  • 1091-6490
DOI
10.1073/pnas.0915169107
Cited by
421
References
48
Language
en

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