Computer simulation of the columnar phases of liquid crystalline bolaamphiphiles

Abstract

We review the use of dissipative particle dynamics (DPD) simulations to explore the columnar phases of tri- and tetra-block liquid crystalline bolaamphiphiles. We show how computer models can reproduce the phase behaviour of real molecules, exhibiting columnar phases of different symmetries depending on the lateral chain length(s), and also provide other structural information not so readily available from experiment. We also present simulations of some novel structural motifs that exhibit new multi-columnar phases and mechanisms for relieving different types of frustration. The columnar phases of three asymmetric X-shaped bolaamphiphiles are explored by varying the lateral arm lengths; an unfrustrated kagome phase consisting of hexagonal and triangular columns, and two frustrated phases consisting of hexagonal and rhombic (square) columns and octagonal and square columns, respectively.

Keywords:

• liquid crystals
• bolaamphiphiles
• computer simulation
• columnar phases
• frustration