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Coarse-grained modelling and computer simulations of liquid crystals

Berardi, R (UniversitÓ di Bologna)
Monday 18 March 2013, 11:50-12:40

Seminar Room 1, Newton Institute


Coarse-grained models for liquid crystals are typically based on pair potentials where an entire mesogenic molecule is represented by one (or a few) anisotropic geometrical object (e.g. a spherocylinder, or an ellipsoid) with either purely repulsive or attractive-repulsive interactions. Computer simulations relying on these simple off-lattice models are able to reproduce the experimental phase sequences and order parameters of thermotropic mesogens and are useful for studying the relationship between specific molecular properties (e.g. shape or interaction anisotropies) and macroscopic liquid crystalline behaviour.

We will review the principal coarse-grained level models currently used in computer simulations of liquid crystals and discuss their advantages and shortcomings using the results for selected cases.


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