RT Journal Article
T1 Stability of smectic phases in the Gay–Berne model
A1 Miguel Agustino, Enrique de
A1 Martín del Rio, Elvira Fátima
A1 Jiménez Blas, Felipe
AB 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.
PB AIP Publishing
SN 0021-9606
SN 1089-7690 (electrónico)
YR 2004
FD 2004
LK http://hdl.handle.net/10272/17340
UL http://hdl.handle.net/10272/17340
LA eng
NO de Miguel, E., Martín del Río, E., Blas, F. J.: "Stability of smectic phases in the Gay–Berne model", Journal of Chemical Physics. Vol. 121, n. 22, págs. 11183-11194, (2004). DOI: 10.1063/1.1810472
NO 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.
DS Repositorio Institucional de la Universidad de Huelva
RD 31 may 2026