Molecular dynamics simulation of self-assembled layer-by-layer structures of chiral molecules on substrate

A molecular dynamics (MD) simulation has been carried out to investigate the morphology and structure of monolayer and multilayer of chiral molecule N-stearoy-L-glutamic acid (C₁₈-L-Glu) self-assembled on a mica surface. Energy changes during the MD run have been analyzed. The results show that hydrogen-bonding effects are the major driving forces in the layer formation of C₁₈-L-Glu on a mica surface. On the basis of the simulation results, we proposed a multilayerad model for the self-assembling of C₁₈-L-Glu on a mica surface.