Molecular and atomistic simulations of liquid crystals
Seminar Room 1, Newton Institute
AbstractLiquid 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 . 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 . 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 . At atomistic level molecular dynamics simulations  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  and crystalline and glassy silica with controlled roughness , trying to show how orientational anchoring can be introduced from the microscopic point of view probing the limits of continuum theory on the nanoscale .
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