Phase behavior of wormlike rods

By employing molecular dynamics computer simulations, the phase behavior of systems of rodlike particles with varying degree of internal flexibility has been traced from the perfectly rigid rod limit till very flexible particles, and from the high density region till the isotropic phase. From the perfectly rigid rod limit and enhancing the internal flexibility, the range of the smectic-A phase is squeezed out by the concomitant action of the scarcely affected crystalline phase at higher density and the nematic phase at lower density, until it disappears. These results confirm the supposition, drawn from previous theoretical, simulational and experimental studies, that the smectic-A phase is destabilized by introducing and enhancing the degree of particle internal flexibility. However, no significant changes in the order of nematic–to–smectic-A phase transition, which appears always first order, nor in the value of the layer spacing, are observed upon varying the degree of particle internal flexibility. Moreover, no evidence of a columnar phase, which was thought of as a possible superseder of the smectic-A phase in flexible rods, has been obtained.