A simulation study on the thermal and wetting behavior of alkane thiol SAM on gold (111) surface

Molecular dynamics simulations have been performed to investigate the structural, thermal and wetting properties of self-assembled monolayer (SAM) of alkane thiol on gold surface. The specific heat capacity of the gold SAM surface was found to linearly increase with the temperature in the range 100–300 K. It was found to drop down at 400 K and this decrease might be attributed to the disorder of the SAM chains. Hydration of gold SAM surface for two different terminal groups, namely methyl (hydrophobic), and hydroxy (hydrophilic) was studied at room temperature. The difference in their wetting behavior and the structure of their interfacial water were examined from the estimation of the z density profile, radial distribution function, hydrogen bonds and orientation of water dipoles in the interfacial region. The present simulation results suggest that the wetting behavior of the gold SAM surface can be modified by altering the terminal functional group of the SAM chains.