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An atomistic simulation of the liquid-crystalline phases of sexithiophene
A. Pizzirusso, M. Savini, L. Muccioli and C. Zannoni, London (2010)
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 order to changes in the T6 conformation and e ective shape. T6 phases obtained by rapid cooling from the ordered melts have also been simulated.
Partners : UNIBO-INSTM
Place of Publication : London
Date of Publication : 2010/12/07
Link to the online version of the article.
