Computer simulations using a quadrupolar Gay-Berne model

Systems of Gay-Berne particles with longitudinal and transverse linear quad rupoles are studied by molecular dynamics simulations. Attention is paid to the characterisation of the smectic phase as a function of the quadrupole magnitude and direction. It is found that the longitudinal quadrupole desta bilises the formation of the smectic phase whereas the transverse quadrupol ar Gay-Berne system demonstrates a greatly extended smectic A region. The s mectic phase is found to be sensitive to the magnitude of the longitudinal quadrupole with smectic A, B and C phases observed. A simulated annealing m ethod for characterising a smectic C phase is described.