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Molecular and atomistic simulations of liquid crystals

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The Mathematics of Liquid Crystals

Liquid crystals (LC) continue to offer a fascinating variety of fundamental physics problems related to molecular organizations in the bulk and their modifications close to interfaces [1]. Here we plan to show some recent results for the simulation of these organizations at molecular and atomistic resolution. At molecular resolution we employ Gay-Berne models and report results for the shape, internal order and chirality of freely suspended low molar mass nematic nanodroplets [2]. We also show that systems as complex as swollen LC elastomers and their deformation in response to the application of an electric field can be simulated [3]. At atomistic level molecular dynamics simulations [4] can now predict actual morphologies and properties in the bulk [4,5] from a specific molecular structure and they can also be useful to analyse NMR data [6,7]. Having validated simulations in the bulk, we also investigate LC close to selected interfaces like hydrogen terminated silicon [1] and crystalline and glassy silica with controlled roughness [8], trying to show how orientational anchoring can be introduced from the microscopic point of view probing the limits of continuum theory on the nanoscale [9].

1 A. Pizzirusso, R. Berardi, L. Muccioli, M. Ricci, C. Zannoni, Chemical Science,3,573(2012) 2 D. Vanzo, M.Ricci, R. Berardi, C.Zannoni, Soft Matter, 8, 11790(2012) 3 G. Skacej, C.Zannoni, PNAS ,109,10193(2012) 4 G. Tiberio, L. Muccioli, R. Berardi, C. Zannoni, ChemPhysChem, 10, 125(2009) 5 M.F. Palermo, A. Pizzirusso, L. Muccioli, C. Zannoni, to be submitted (2013) 6 A.Pizzirusso, M.B. Di Cicco, G. Tiberio, L. Muccioli, R. Berardi, C. Zannoni, J.Phys.Chem.B 116,3760(2012) 7 A. C. J. Weber, A. Pizzirusso, L. Muccioli, C. Zannoni, W. L. Meerts, C. A. de Lange, E.E. Burnell, J. Chem. Phys. 136, 174506 (2012) 8 O. M. Roscioni, L. Muccioli, R. G. Della Valle, A. Pizzirusso, M. Ricci, C. Zannoni, to be submitted (2012) 9 M. Ruths, B. Zappone, Langmuir, 28, 8371 (2012).

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

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