Molecular Dynamics Study on Dynamical Features of Reorganization Process for Nanocapsule Formed with Gear-Shaped...

We have analyzed the dynamical feature of a hexameric structure of nanocube (1₆) from a gear-shaped amphiphile molecule (1) upon addition of solvophobic spherical adamantane molecule (G), by means of molecular dynamics (MD) simulation, to elucidate the conversion mechanism from the hexameric nanocube G@1₆ to a tetrameric G@1₄ tetrahedron. The adamantane molecule (G) in the nanocube G@1₆ is located around the triple π stacking, although G in the G@1₄ tetrahedron is at the central position of the capsule. Our MD simulation shows that the nanocube G@1₆ is more fluctuated than the G@1₄ tetrahedron. We have also found that a demethylated nanocube G@2₆ is converted to a tetrameric G@2₃ tetrahedron due to the solvophobic effect for the adamantane molecule.