Discotic molecules in cylindrical nanopores: a Monte Carlo study.
We report Monte Carlo simulations of a model discotic molecule embedded in cylindrical pores. We consider a planar anchoring of the molecules on the surface for two different cylinder radii: R(*) = 5 and R(*) = 10 , in units of the molecular diameter. For both radii, we note that the system is progressively structured in concentric shells when decreasing the temperature. With the small radius, we observe continuous transitions from an isotropic to a nematic phase and then to a crystal one. The radius of the pores is sufficiently small to force the crystal to grow along their main axis. However some orientational discrepancies are observed: some samples present a zigzag configuration. With the big radius, the situation is more complex and it is likely that different scenarios are available. The crystals can be built along the main axis of the cylinders, as for the small radius, but also in any other direction. Thus we observe samples with different orientational domains. In the case of crystals oriented along the nanopore axis, we note that only the first 5 shells close to the wall are sensitive to it.
Caprion
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Royal Meteorological Institute of Belgium, Brussels, Belgium. Didier_Caprion@yahoo.fr
D000465:Algorithms; D003198:Computer Simulation; D003460:Crystallization; D006358:Hot Temperature; D015233:Models, Statistical; D009010:Monte Carlo Method; D049329:Nanostructures / Q000737:chemistry*; D036103:Nanotechnology / Q000379:methods*; D013499:Surface Properties; D013696:Temperature; D013816:Thermodynamics