Molecular simulation studies for intercalation of photoactive dyes into layered double hydroxide

► Two different LDH-MO systems were studied by molecular dynamic simulation. ► The concentration profiles, MSD, and self-diffusion coefficient were calculated using the trajectory files. ► The MO molecules were much more stable when intercalated into the LDH layers. ► The mechanism gives a great contribution to the design of photonic materials and chemical sensors.