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

Abstract

The striking 10 degrees 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. (C) 2000 Elsevier Science B.V. All rights reserved.