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Journal of Molecular Structure: THEOCHEM
Volumes 501-502, 28 April 2000, Pages 535-538
 
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doi:10.1016/S0166-1280(99)00472-8    How to Cite or Link Using DOI (Opens New Window)
Copyright © 2000 Elsevier Science B.V. All rights reserved.

On the wetting of saturated hydrocarbon surfaces. An exploratory molecular investigation

M. DeleuzeCorresponding Author Contact Information, a, J. -P. Denisb and J. Delhalleb

a Limburgs Universitair Centrum, Departement SBG, Universitaire Campus, B-3590 Diepenbeek, Belgium b Laboratoire Interdisciplinaire de Spectroscopie Electronique, Facultés Universitaires Notre-Dame de la Paix, rue de Bruxelles, 61, B-5000 Namur, Belgium

Available online 30 May 2000.

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Abstract

The striking 10° difference observed between contact angles of water for surfaces exposing methyl and methylene groups is investigated at the molecular level by comparing the relative binding energies (RHF/6-31G) of the H2O/nonane bimolecular complex for different docking directions. Of the attempts considered, it is found that the water molecule binds preferentially to methylene moieties, while the methyl group is the least favourable site.

Author Keywords: Saturated hydrocarbons; Supernatant water; Molecular interactions; Contact angles; Wetting

Article Outline

1. Introduction
2. Methodology
2.1. Model molecules
2.2. Calculations
3. Results and discussion
4. Outlook for the future
Acknowledgements
References


 
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