Abstract
An extension to the MARTINI coarse-grained model is presented to describe the adsorption of organic molecules on graphite surfaces. The model allows the study of the dynamics of the preferential adsorption of long-chain organic molecules from solvent and the formation of ordered structures on the surface through self-assembly on the microsecond time scale. It was found that the MARTINI model, developed for self-assembling biomolecular systems in solution, could be extended to include two-dimensional self-assembly on a solid surface using a single recipe to determine the interactions of the existing bead-types with the new representation of graphite. The model was parametrized on adsorption enthalpies of small molecules from the gas phase and on wetting enthalpies of pure compounds. Three wetting enthalpies were determined experimentally to extend the range of chemical functionalities parametrized against. The model reproduces order–disorder transitions of hexadecane and hexadecanol and preferential adsorp...
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