Hot Article: liquid crystalline sexithiophene simulation

L. Muccioli and colleagues from the University of Bologna have investigated, using atomistic molecular dynamics simulations, the high temperature molecular organization of the linear oligothiophene α-sexithienyl (T6), well known for its organic electronics applications. The team found that the torsional flexibility of sexithiophene allows for a temperature dependence of the aspect ratio, which drives the formation of nematic and smectic liquid crystalline phases.

An atomistic simulation of the liquid-crystalline phases of sexithiopheneLiquid crystalline oligothiphenes are of interest as they may provide the best morphology to maximise overlap between neighbouring molecules, thus conferring the greatest charge (hole) mobility between molecular units. Due to the difficulty of performing experimental measurements at ~600K this theoretical study was performed to investigate the potential of liquid crystal oligothiophenes.  The authors hope that their findings will stimulate future experimental determinations.

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An atomistic simulation of the liquid-crystalline phases of sexithiophene 
A. Pizzirusso, M. Savini, L. Muccioli and C. Zannoni
J. Mater. Chem., 2011, Advance Article
DOI: 10.1039/C0JM01284J, Paper

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