Investigation of methyl methacrylate-oligomer adsorbed on grooved substrate of different aspect ratios by coarse-grained configurational-bias Monte Carlo simulation.

The coarse-grained configurational-bias Monte Carlo simulation was used to investigate structural behaviors of methyl methacrylate (MMA)-oligomers adsorbed on grooved substrates with different aspect ratios. In this study, three types of chains are classified according to their positions relative to the groove. Types 1, 2, and 3 represent the entire MMA-oligomer within the groove, the MMA-oligomer partially within the groove, and the oligomer outside the groove, respectively. The orientational order parameters of types 1 and 2 oligomers decrease with the increase of groove width, but the orientational order parameter of type 3 oligomers is approximately equal to 0.1. In addition, observation of the orientational order parameters of type 1 oligomers interacting with the grooved substrate at different interaction strengths decrease with increasing the groove width. Furthermore, the orientational order parameters of type 1 oligomers within the narrowest (20 Å) and the widest (35 Å) groove with different depths were determined. For the narrowest groove, the arrangement of type 1 oligomers will be influenced by the groove width. However, in the case of the widest groove, the orientational order parameter of type 1 oligomers is approximately equal to 0.2.