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Computer simulations of nematic drops: coupling between drop shape and nematic order
L F Rull1, J M Romero-Enrique, A Fernandez-Nieves
1Departamento de Física Atómica, Molecular y Nuclear, Área de Física Teórica, Universidad de Sevilla, Apartado de Correos 1065, 41080 Sevilla, Spain.
The Journal of Chemical Physics
|July 27, 2012
Summary
Computer simulations reveal that nematic drops formed by rod-like molecules become more elongated as molecular length increases. Their internal structure transitions from bipolar to spindle-like with increasing molecular elongation.
Area of Science:
- Soft Matter Physics
- Computational Chemistry
- Materials Science
Background:
- Nematic liquid crystals exhibit unique orientational order.
- Understanding droplet formation and behavior is crucial for materials science applications.
Purpose of the Study:
- To investigate the equilibrium properties of nematic drops coexisting with their vapor.
- To explore the relationship between molecular elongation and drop morphology/texture.
Main Methods:
- Monte Carlo computer simulations were employed.
- Gay-Berne potential was used to model rod-like molecules.
- Simulations involved NPT and NVT ensembles with volume expansion.
Main Results:
- Generated nematic drops were non-spherical and elongated.
- Molecular elongation (κ) directly correlated with increased drop eccentricity.
- Nematic texture transitioned from bipolar to homogeneous with increasing κ, altering drop shape.
Conclusions:
- Molecular elongation is a key factor governing nematic drop shape and internal texture.
- A transition from spheroidal to spindle-like drop morphology occurs with increasing molecular elongation.
- Simulations provide insights into liquid crystal droplet self-assembly and behavior.
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