Abstract
Molecular dynamics simulations were performed for the hexameric nanocubes of methylated (16) and demethylated (26) gear-shaped amphiphiles in pure methanol to reveal the difference in structural fluctuation between 16 and 26. Within our simulation time of 2.0 ns, the cubic structure of 16 in methanol is maintained, whereas that of 26 is collapsed. We found that the triple π-stacking moieties consisting of the three 3-pyridyl groups in 26 are more fluctuated than those in 16. This suggests that methyl groups serve to reduce structural fluctuation for nanocubes. We also found that the existence of the solvent molecules near the nanocube is an important factor for the collapse of the 26 structure.