Development of Coarse-Grained Configurational-Bias Monte Carlo Simulation of MMA-Oligomers Adsorbed on Grooved Substrate with Different Aspect Ratios

作者：Chang, Chun Yi; Yang, Hsi Wen; Lin, Jenn Sen; Ju, Shin Pon^*; Hsieh, Jin Yuan

来源：Journal of Computational and Theoretical Nanoscience, 2011, 8(12): 2439-2447.

DOI：10.1166/jctn.2011.1976

• Coarse Grained Simulation
• Configurational-Bias Monte Carlo
• Aspect Ratio
• Grooved Substrate
• Reversible Work Function
• Orientational Order Parameter
• Bound Fraction

In this study, the Coarse-grained Configurational-bias Monte Carlo (CBMC) simulation was developed to investigate the structural behaviors of MMA-oligomers adsorbed on the grooved substrates with different aspect ratios. The bonded intramolecular interaction between two successive coarsegrained beads is determined by probability distributions of the lengths and angles between beads, which are obtained from the fully atomistic MD simulation. Reversible work function was employed to calculate the nonbonded interaction energy, and an iterative scheme was used during CBMC simulation to obtain more realistic potential energy between beads. The MMA-oligomers form the layer structure and the number of layers gradually increases with the increase of the groove width when the grooves narrower than 30 angstrom. However, as the groove wider than 30 angstrom, only MMA-oligomers directly adsorbed by the walls are in the layer arrangement, but the other MMA-oligomers within the groove exhibit a disordered conformation. In addition, three types of chains are classified according to their relative positions with the groove. Type 1, Type 2, and Type 3 represent whole MMA-oligomer within the groove, the MMA-oligomer partially within the groove, and the oligomers outside the groove, respectively. The orientational order parameters of Type 1 and Type 2 oligomers decrease with the increase of groove width, but the orientational order parameter of Type 3 oligomers approximately equals to 0.1, displaying the similar arrangement in bulk material.

• 出版日期2011-12
• 单位中山大学