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Jun Koseki, Yukiumi Kita, Shuichi Hiraoka, Umpei Nagashima and Masanori Tachikawa Temperature dependence of self-assembled molecular capsules consisting of gear-shaped amphiphile molecules with molecular dynamics simulations International Journal of Quantum Chemistry 113

Article first published online: 7 APR 2012 | DOI: 10.1002/qua.24108

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Molecular dynamics simulations were used to theoretically analyze dynamical properties of two kinds of self-assembled hexameric capsules consisting of gear-shaped methylated (1) or demethylated (2) molecules. Analyzing the temperature dependence of internal volumes of hexameric capsules, it was found that the disassembly temperatures of 16 capsule, 340 K, is higher than that of 26 capsule, 210 K. The large disassembly temperature difference is consistent with the corresponding experimental result that 16 is stable, whereas 2 exists as a monomer in aqueous methanol.

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