科研之友
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摘要
We have investigated, using atomistic molecular dynamics simulations, the high temperature molecular organization of the linear oligothiophene alpha-sexithienyl (T6), well known for its organic electronics applications. We have found a smectic and a nematic liquid crystalline phase in the same temperature range where they had been experimentally reported but not fully characterized. We have microscopically characterized the phases and connected the change of mesophase and of orientational and positional order to variations in the T6 conformation and effective shape. T6 phases obtained by rapid cooling from the ordered melts have also been simulated.
- 出版日期2011
