Changes in the surface chemistry of cellulose could affect the adhesion of contaminants such as oils.  We investigated the adhesion of a simple hydrophobic contaminant on different orientations of a crystalline cellulose surface in the presence of water with molecular dynamics (MD) simulations. Formamide is our initial representative contaminant since it has a hydrophilic amide group as well as a hydrophobic methyl group, the important features of most of the common oily contaminants (e.g. oleic acid).  Results suggest that the 100 surface is more hydrophobic compared to the 001 surface; by changing the crystal orientation from 100 to 001, the number of oxygen atoms decreases by 66%, which impacts the surface energy and hydrophilicity. Formamide prefers to be hydrated rather than interact with either cellulose crystal surface.  A comparison to other contaminants will be discussed; for instance, a hydrophobic contaminant with an anionic charge revealsother aspects of surface contamination.

Effect of cellulose surface orientation on contaminant adhesion studied by molecular dynamics simulation

239th National Meeting (2010)

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