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Nematic-isotropic interfaces under shear: a molecular-dynamics simulation

Germano, G; Schmid, F; (2005) Nematic-isotropic interfaces under shear: a molecular-dynamics simulation. Journal of Chemical Physics , 123 (21) , Article 214703. 10.1063/1.2131065. Green open access

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Abstract

We present a large-scale molecular-dynamics study of nematic-paranematic interfaces under shear. We use a model of soft repulsive ellipsoidal particles with well-known equilibrium properties, and consider interfaces which are oriented normal to the direction of the shear gradient (common stress case). The director at the interface is oriented parallel to the interface (planar). A fixed average shear rate is imposed with moving periodic boundary conditions, and the heat is dissipated with a profile-unbiased thermostat. First, we study the properties of the interface at one particular shear rate in detail. The local interfacial profiles and the capillary wave fluctuations of the interfaces are calculated and compared with those of the corresponding equilibrium interface. Under shear, the interfacial width broadens and the capillary wave amplitudes at large wavelengths increase. The strain is distributed inhomogeneously in the system (shear banding), the local shear rate in the nematic region being distinctly higher than in the paranematic region. Surprisingly, we also observe (symmetry-breaking) flow in the vorticity direction, with opposite direction in the nematic and the paranematic state. Finally, we investigate the stability of the interface for other shear rates and construct a nonequilibrium phase diagram.

Type: Article
Title: Nematic-isotropic interfaces under shear: a molecular-dynamics simulation
Location: United States
Open access status: An open access version is available from UCL Discovery
DOI: 10.1063/1.2131065
Publisher version: http://dx.doi.org/10.1063/1.2131065
Language: English
Additional information: Reprinted with permission from Germano, G; Schmid, F; (2005) Nematic-isotropic interfaces under shear: a molecular-dynamics simulation. Journal of Chemical Physics, 123 (21), Article 214703. 10.1063/1.2131065. Copyright 2005, American Institute of Physics.
UCL classification: UCL
UCL > Provost and Vice Provost Offices > UCL BEAMS
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Engineering Science
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Engineering Science > Dept of Computer Science
URI: https://discovery.ucl.ac.uk/id/eprint/1407436
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