MONTE-CARLO SIMULATIONS OF A LIQUID OF MESOGENIC MOLECULES

Monte Carlo computer simulations of a liquid of model anisotropic mole cules at various temperatures have been performed for the first time w ith a system large enough to be representative of a liquid crystalline domain. Although the molecules are not confined to a lattice, the beh avior of the simulated system is found to be in surprisingly good agre ement with the predictions of the Flory-Ronca-Irvine lattice theory. O ur results indicate that reliable computer experiments on the relation ships between molecular constitution and properties of liquid crystall ine materials are nowadays feasible, provided that the absence of spur ious effects related to the system size is carefully checked in each c ase. (C) 1996 American Institute of Physics.