Theoretical studies of anisotropic fluids.
Theoretical studies of anisotropic fluids.
This work is concerned with theoretical models of fluids composed of anisotropic particles. Particular attention is paid to those systems which exhibit liquid crystalline behaviour. Molecular field theories are presented of bulk nematic fluids composed of anisotropic particles possessing biaxial symmetry, of nematic liquids in a restricted geometry, and also of smectic A liquid crystals. Results are compared with experiment and Landau - de Gennes theories of ordered fluids. Computer simulations have been performed of systems composed of particles interacting via the Gay-Berne potential, using the molecular dynamics technique. Simulation results are discussed with reference to hard particle models of liquid crystals; the effects upon mesophase stability of the attractive terms in the Gay-Berne potential are studied. This potential describes the interaction between two idealised mesogenic molecules; a methodology for obtaining the parameters of this potential from realistic site-site models is described, and an analogous functional form for the atom-molecule pair interaction is proposed. A degree of particle flexibility is introduced into the microscopic model by constraining two Gay-Berne centres together. A semi-rigid liquid crystalline dimer model is proposed, and the results of molecular dynamics calculations of such systems are reported. Several different functional forms are used to describe torsional rotations; the mesogenic behaviour and conformational distributions of the different systems are studied.
University of Southampton
Simmonds, Paul Stuart John
1991
Simmonds, Paul Stuart John
Simmonds, Paul Stuart John
(1991)
Theoretical studies of anisotropic fluids.
University of Southampton, Doctoral Thesis.
Record type:
Thesis
(Doctoral)
Abstract
This work is concerned with theoretical models of fluids composed of anisotropic particles. Particular attention is paid to those systems which exhibit liquid crystalline behaviour. Molecular field theories are presented of bulk nematic fluids composed of anisotropic particles possessing biaxial symmetry, of nematic liquids in a restricted geometry, and also of smectic A liquid crystals. Results are compared with experiment and Landau - de Gennes theories of ordered fluids. Computer simulations have been performed of systems composed of particles interacting via the Gay-Berne potential, using the molecular dynamics technique. Simulation results are discussed with reference to hard particle models of liquid crystals; the effects upon mesophase stability of the attractive terms in the Gay-Berne potential are studied. This potential describes the interaction between two idealised mesogenic molecules; a methodology for obtaining the parameters of this potential from realistic site-site models is described, and an analogous functional form for the atom-molecule pair interaction is proposed. A degree of particle flexibility is introduced into the microscopic model by constraining two Gay-Berne centres together. A semi-rigid liquid crystalline dimer model is proposed, and the results of molecular dynamics calculations of such systems are reported. Several different functional forms are used to describe torsional rotations; the mesogenic behaviour and conformational distributions of the different systems are studied.
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Published date: 1991
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Local EPrints ID: 460461
URI: http://eprints.soton.ac.uk/id/eprint/460461
PURE UUID: d3e7e8db-07f4-4a25-85a1-45929a6225de
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Date deposited: 04 Jul 2022 18:22
Last modified: 04 Jul 2022 18:22
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Author:
Paul Stuart John Simmonds
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