Stability of smectic phases in the Gay–Berne model

We present a detailed computer simulation study of the phase behavior of the Gay–Berne liquid crystal model with molecular anisotropy parameter k=4.4. According to previous investigations: (i) this model exhibits isotropic (I), smectic-A (Sm-A), and smectic-B (Sm-B) phases at low pressures, with an additional nematic (N) phase between the I and Sm-A phases at sufficiently high pressures; (ii) the range of stability of the Sm-A phase turns out to be essentially constant when varying the pressure, whereas other investigations seem to suggest a pressure-dependent Sm-A range; and (iii) the range of stability of the Sm-B phase remains unknown, as its stability with respect to the crystal phase has not been previously considered. The results reported here do show that the Sm-A phase is stable over a limited pressure range, and so it does not extend to arbitrarily low or high pressures. This is in keeping with previous investigations of the effect of molecular elongation on the phase behavior of Gay–Berne models. A detailed study of the melting transition at various pressures shows that the low-temperature crystalline phase melts into an isotropic liquid at very low pressures, and into a nematic liquid at very high pressures. At intermediate pressures, the crystal melts into a Sm-A liquid and no intermediate Sm-B phase is observed. On the basis of this and previous investigations, the reported Sm-B phase for Gay–Berne models appears to be a molecular solid rather than a smectic liquid phase.Financial support of the Spanish DGICYT (Dirección General de Investigación Científica y Técnica) under Project No. BFM-2001-1420-C02-02 is acknowledged. Additional support from Universidad de Huelva and Junta de Andalucía is also acknowledged