Comparative molecular dynamics simulation study of the benzene–graphite and the benzene–1,12-dodecanediol–graphite interface

Abstract

Using the molecular dynamics simulation technique, we study the effect of a highly ordered physisorbed alkyl monolayer on the surface induced liquid structure near a smooth solid–liquidinterface. The system considered here is 1,12‐dodecanediol adsorbed at the benzene–graphite interface. We compare the results on the graphite–1,12‐dodecanediol–benzene interface to previous simulations on the bare graphite–benzene interface. We find that the surface induced liquid structure near the adsorbate covered interface differs from the structure induced by the bare interface only within the first solvation shell. Beyond the first solvation shell, there is no discernible difference, even though the surface induced structure is still pronounced. In addition, we study the structure of the hydrogen bond stabilized molecular adsorbate network. Here we find that the hydrogen bonds link the 1,12‐dodecanediol molecules in a chain‐like fashion across the boundaries of the herringbone structure formed by the adsorbate.