Computer simulation of liquid crystals

Bates, Martin Alexander (1996) Computer simulation of liquid crystals. University of Southampton, Doctoral Thesis.

Abstract

In this thesis, the results of a series of computer simulation studies into the structure and dynamics of the phases exhibited by anisotropic molecules are presented. The initial two chapters give an introduction to the major topics of the thesis; the first chapter contains a brief description of the chemical and physical properties of liquid crystals and the second introduces the techniques of computer simulation. Particular attention is paid to the microscopic description of liquid crystals and to the models used to represent mesogens. The next three chapters are concerned with the structure and dynamics of rod shaped or calamitic molecules. In Chapter 3, we explore the phase behaviour of a system of such molecules interacting via the Gay-Berne potential, primarily at constant pressure.

The structure of the observed phases is discussed in terms of single and pair distribution functions. We also use computer graphics techniques to view the arrangement of the molecules in the various phases. The translational and rotational dynamics of this model system are studied in Chapter 4. In Chapter 5, we return to the structure of the mesophases, but here we concentrate on the calculation of the X-ray diffraction patterns of configurations taken from computer simulations and the information which they contain. The final two chapters are concerned with disc shaped molecules. Chapter 6 describes a simulation study of the phase behaviour of a system of discotic liquid crystals at constant pressure and, in Chapter 7, we investigate the role of quadrupolar interactions in the phase behaviour of binary mixtures of disc shaped molecules.

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