A molecular level simulation of a twisted nematic cell

M Ricci and M Mazzeo and R Berardi and P Pasini and C Zannoni, FARADAY DISCUSSIONS, 144, 171-185 (2010).

DOI: 10.1039/b901784d

We have performed a Monte Carlo simulation of a sub-micrometric twisted nematic cell with nearly 10 6 particles using an off-lattice molecular model of a liquid crystal. This computer experiment is a proof of principle that molecular models can be pushed to the limit of the system sizes addressable with finite element models thus bridging the mesoscopic gap for multiscale modelling while providing a direct molecular level view of the working of the display. This approach, that allows a direct prediction of molecular organisations, properties, and responses of device systems without the requirement of prior estimate or knowledge of material properties (e. g. elastic constants), is particularly important in view of simulating materials and devices for which these quantities are not known. Results for the molecular organisation are discussed, with particular regard to its helical nature in the field-off state.

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