The computer simulation of liquid crystals

Zewdie, Habtamu Beneberu (1986) The computer simulation of liquid crystals. University of Southampton, Doctoral Thesis.

Abstract

This thesis is concerned with the investigation of various properties of liquid crystals using molecular field theories and the Monte Carlo technique of computer simulation. Theories of liquid crystals are developed and novel techniques to test the predictions of these and existing theories are presented. Valuable data on some properties of liquid crystals, which have proved difficult to measure experimentally, are reported. Chapter one provides a short introduction to liquid crystals, the general structural features of molecules that form liquid crystals and the characterization of phase transitions. A comprehensive review of molecular field theories, pair potentials, distribution functions and order parameters is given in chapter two. The chapter concludes by presenting a generalized molecular field theory. Chapter three describes the Monte Carlo technique and the problems associated with the computer simulation of anisotropic systems. Chapter four reports the results of simulations of the surface properties of a model nematic. The results on the effects of external fields on nematic liquid crystals is presented in chapter five. Chapter six describes an investigation of various properties of nematic mixtures. In chapter seven simulation studies of a special version of nematics, the planar rotator nematics, is reported. Finally in chapter eight the investigation of a cholesteric liquid crystal model is presented. (D72201/87)

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