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Proceedings of the 3rd International Conference on Molecular Simulation

Molecular dynamics simulation of self-assembled nanocubes in methanol

, , , &
Pages 845-849 | Received 06 Feb 2014, Accepted 23 Jun 2014, Published online: 12 Aug 2014
 

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.

Additional information

Funding

This study was supported by the Grant-in-Aid for Scientific Research by the Ministry of Education, Culture, Sports, Science and Technology, Japan (Kakenhi).

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