Copyright © 2000 Elsevier Science B.V. All rights reserved.
On the wetting of saturated hydrocarbon surfaces. An exploratory molecular investigation
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







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