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Computer simulations of nematic drops: Coupling between drop shape and nematic order

Opened Access Computer simulations of nematic drops: Coupling between drop shape and nematic order

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Autor: Rull, Luis F.
Romero Enrique, José Manuel
Fernández Nieves, A.
Departamento: Universidad de Sevilla. Departamento de Física Atómica, Molecular y Nuclear
Fecha: 2012
Publicado en: The Journal of Chemical Physics, 137, 034505-1/034505-7
Tipo de documento: Artículo
Resumen: We perform Monte Carlo computer simulations of nematic drops in equilibrium with their vapor using a Gay-Berne interaction between the rod-like molecules. To generate the drops, we initially perform NPT simulations close to the nematic-vapor coexistence region, allow the system to equilibrate and subsequently induce a sudden volume expansion, followed with NVT simulations. The resultant drops coexist with their vapor and are generally not spherical but elongated, have the rodlike particles tangentially aligned at the surface and an overall nematic orientation along the main axis of the drop. We find that the drop eccentricity increases with increasing molecular elongation, κ. For small κ the nematic texture in the drop is bipolar with two surface defects, or boojums, maximizing their distance along this same axis. For sufficiently high κ, the shape of the drop becomes singular in the vicinity of the defects, and there is a crossover to an almost homogeneous texture; this ref...
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Tamaño: 899.4Kb
Formato: PDF

URI: http://hdl.handle.net/11441/39398

DOI: http://dx.doi.org/10.1063/1.4733974

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