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.
Publication Source (Journal or Book title)
Journal of Chemical Physics
Vemparala, S., Karki, B., Kalia, R., Nakano, A., & Vashishta, P. (2004). Large-scale molecular dynamics simulations of alkanethiol self-assembled monolayers. Journal of Chemical Physics, 121 (9), 4323-4330. https://doi.org/10.1063/1.1775779