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Orientational prewetting of planar solid substrates by a model liquid crystal

Greschek, Manuel; Schoen, Martin

FG Theoretische Chemie

We present grand canonical ensemble Monte Carlo simulations of prewetting transitions in a model liquid crystal at structureless solid substrates. Molecules of the liquid crystal interact via anisometric Lennard-Jones potentials and can be anchored planar or homeotropically at the substrates. Fluid-substrate attraction is modeled by a Yukawa potential of variable range. By monitoring the grand-potential density and the nematic order parameter as functions of the chemical potential μ, several discontinuous prewetting, wetting, and isotropic-nematic phase transitions are observed. These transitions depend on both the range of the fluid-substrate attraction and the specific anchoring at the substrate. Our results show that at substrates characterized by degenerate anchoring prewetting occurs at lower μ compared with cases in which the anchoring is monostable. This indicates that prewetting transitions are driven by orientational entropy because degenerate anchoring allows for more orientationally distinct configurations of molecules compared with monostable anchoring. In addition, by analyzing local density and various local order parameters, a detailed picture of the structure of various phases emerges from our simulations.
  • This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. This article appeared in J. Chem. Phys. 135, 204702 (2011) and may be found at https://doi.org/10.1063/1.3660377.