We report the results of atomistic molecular dynamics simulations of 4-n-octyl-4' cyanobiphenyl (8CB) on samples of 750 and 3000 molecules showing the spontaneous formation of the nematic phase and then of smectic layers by gradually cooling down from the isotropic phase. Orientational, positional, and mixed order parameters, layer spacing, translational diffusion tensor components and their temperature dependence are reported. A detailed comparison with available experimental data validates the model and force field employed and clarifies the molecular organization of this important liquid crystal often used as reference smectic material.

An atomistic description of the nematic and smectic phases of 4-n-octyl-4ʹ cyanobiphenyl (8CB)

PALERMO, MATTIA FELICE;PIZZIRUSSO, ANTONIO;MUCCIOLI, LUCA;ZANNONI, CLAUDIO
2013

Abstract

We report the results of atomistic molecular dynamics simulations of 4-n-octyl-4' cyanobiphenyl (8CB) on samples of 750 and 3000 molecules showing the spontaneous formation of the nematic phase and then of smectic layers by gradually cooling down from the isotropic phase. Orientational, positional, and mixed order parameters, layer spacing, translational diffusion tensor components and their temperature dependence are reported. A detailed comparison with available experimental data validates the model and force field employed and clarifies the molecular organization of this important liquid crystal often used as reference smectic material.
Mattia Felice Palermo;Antonio Pizzirusso;Luca Muccioli;Claudio Zannoni
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/11585/252706
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