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MLC

Seminar

Molecular organizations in the bulk and close to surfaces

Zannoni, C (UniversitÓ di Bologna)
Tuesday 07 May 2013, 12:00-13:00

Seminar Room 1, Newton Institute

Abstract

Computer simulations (Monte Carlo and Molecular Dynamics) provide a powerful tool for obtaining molecular organizations starting from microscopic interactions. These interactions could be generic and very simple (based on arbitrarily chosen shapes and attraction laws) or realistic, atomistic, based on quantum mechanically generated representations of the constituent molecules. In all cases simulations provide the equivalent of computer experiments that offer terms of comparison for mathematical theories, with a level of detail and of possibilities for virtual experiments (e.g. the switching on and off of some of the interactions) not available in real life. A number of examples will be shown for liquid crystal systems in the bulk and close to interfaces, where recent results hint that the type of boundary conditions currently used in some mathematical theories may have to be extended.

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