Large-scale molecular dynamics simulations of alkanethiol self-assembled monolayers

The study of a large-scale molecular dynamics simulations of self-assembled alkanethiol monolayers systems using an all-atom model involving a million atoms to investigate their structural properties as a function of temperature, lattice spacing and molecular chain length was presented. It was shown that the alkanethiol chains of 13-carbons tilt from the surface normal by a collective angle of 25° along next-nearest-neighbor direction at 300 K. It was found that the tilt structure of 13-carbon alkanethiol system depends strongly on temperature and exhibits hysteresis. The 13-carbon alkanethiol system transforms to a disordered phase characterized by small collective tilt angle and random distribution of backbone planes, at 350 K.