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Bottom Up Modelling of Liquid Crystals and Device Applications

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DNMW03 - Optimal design of soft matter - including a celebration of Women in Materials Science (WMS)

Liquid crystals (LC), with their unique combination of physical properties, offer an increasing number of novel fascinating applications ranging from optical and haptic displays to organic electronics devices, waveguides etc… The variety of observables of interest, and the complexity of LC mesogens require their bottom up modelling and computer simulations to be performed at different (micro-, nano- and Angstrom) length scales, that can be tackled respectively with lattice, molecular and atomistic approaches. In the talk we plan to present some recent examples of application of these different simulations. In particular, we show that Monte Carlo simulations of lattice models [1] can help investigating the structure of defects in photopatterned hybrid nematic films with different in plane surface order [2]. A much more detailed, atomistic level description is instead required to try and understand the role of liquid crystal ordering, if present, in rationalizing charge mobility in organic semiconductors and, possibly in designing better organic electronic materials. We shall discuss, in particular, the proposed hypothesis [3] that a smectic E organization is key to the unusually high performance of certain organic seminconductors, e.g. Ph-BTBT-C10 [4].
[1] C. Chiccoli, L. R. Evangelista, P. Pasini, G. Skačej, R. Teixeira de Souza and C. Zannoni, Scientific Reports, 2018, 8, 2130.
[2] C. Chiccoli, P. Pasini, , C. Zannoni, G. Skačej, H. Yoshida,T. Hiroshima, K. Sunami, T. Ouchi, and M. Ozaki, submitted (2018)
[3] H. Iino, T. Usui and J.-i. Hanna, Nature Comm. 6, 6828 (2015).
[4] A. Baggioli, M. Casalegno, G. Raos, L. Muccioli, S. Orlandi, and C. Zannoni submitted (2019).

This talk is part of the Isaac Newton Institute Seminar Series series.

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