Structure and Orientation of MDBA Self-Assembled Monolayers and Their Interaction with Calcite: A Molecular Dynamics Study

We investigate the structure of self-assembled monolayers produced by different mercaptodecylbenzoic acid isomers using molecular dynamics. We examine their interaction with water and calcium carbonate and analyze the headgroup orientations in each case. We compare our results to experimental findings and propose an explanation for their observed hydrophilicity as well as for the preferentially oriented growth of calcite on one of the isomers