Biaxial nematic phases and V-shaped molecules: A Monte Carlo simulation study

Inspired by recent claims that compounds composed of V-shaped molecules can exhibit the elusive biaxial nematic phase, we have developed a generic simulation model for such systems. This contains the features of the molecule that are essential to its liquid crystal behavior, namely the anisotropies of the two arms and the angle between them. The behavior of the model has been investigated using Monte Carlo simulations for a wide range of these structural parameters. This allows us to establish the relationship between the V-shaped molecule and its ability to form a biaxial nematic phase. Of particular importance are the criteria of geometry and the relative anisotropy necessary for the system to exhibit a Landau point, at which the biaxial nematic is formed directly from the isotropic phase. The simulations have also been used to determine the orientational order parameters for a selection of molecular axes. These are especially important because they reveal the phase symmetry and are connected to the experimental determination of this. The simulation results show that, whereas some positions are extremely sensitive to the phase biaxiality, others are totally blind to this.