Molecular Dynamics Investigation into the Effect of Temperature on the Structure and Properties of Methyl Methacrylate Thin Films on a Au(111) Surface

摘要

An atomistic modeling approach is performed to investigate the effect of temperature on the structural properties of the MMA (methyl methacrylate) thin film and a Au( 111) surface. The density profile and orientation of the MMA molecule in the thin film have been analyzed. We found that there is a significant effect on the density profile and orientation of the MMA molecule in the region near the interface between the thin film and the Au substrate. As the temperature increases, the density clearly decreases in this region; in addition, the orientation of the MMA molecule also changes. Next, we calculated and examined the relationships between the stress, surface tension, and free energy and the density profile. Finally, we analyzed the influence of temperature on the interaction strength between the MMA molecules and between the MMA molecules and the Au(111) surface. We found that the influence of the interaction strength is more significant between MMA molecules than between MMA molecules and the Au(111) surface.