Molecular theories and computer simulations of liquid crystals
Molecular theories and computer simulations of liquid crystals
We have adopted two quite different approaches for the investigation of the properties of liquid-crystalline systems: molecular theories and computer simulations. In the first part of this thesis we describe the development of a molecular field theory for calculating the thermodynamic properties of liquid crystals containing flexible chains. The application of this theory to a variety of flexible model mesogens is discussed and the results compared with experimental data. In an attempt to rectify the deficiencies in this model we present an alternative parameterisation of the molecular field theory based on the molecular moment of inertia tensor. The predictions of this new parameterisation are compared with those of the previous approach and thermodynamic data obtained from experiment. The conformational probabilities calculated with the original theory are employed in an investigation into possible visual representations for flexible mesogens. Techniques involving fixed and conformational dependent reference frames are explored and the results analysed with the aid of computer graphics. The possible relationships between the graphics images and order parameters determined from NMR spectroscopy are discussed. In the second part of this thesis we present molecular dynamics simulations of particles in the microcanonical ensemble interacting via a single-site anisotropic potential which has been parameterised to model both rod-like and disc-like mesogens. The phase behaviour together with the static and dynamic properties of these systems are discussed and compared with results of other simulations of liquid crystals and experiment.
University of Southampton
Emerson, Andrew Peter John
1991
Emerson, Andrew Peter John
Emerson, Andrew Peter John
(1991)
Molecular theories and computer simulations of liquid crystals.
University of Southampton, Doctoral Thesis.
Record type:
Thesis
(Doctoral)
Abstract
We have adopted two quite different approaches for the investigation of the properties of liquid-crystalline systems: molecular theories and computer simulations. In the first part of this thesis we describe the development of a molecular field theory for calculating the thermodynamic properties of liquid crystals containing flexible chains. The application of this theory to a variety of flexible model mesogens is discussed and the results compared with experimental data. In an attempt to rectify the deficiencies in this model we present an alternative parameterisation of the molecular field theory based on the molecular moment of inertia tensor. The predictions of this new parameterisation are compared with those of the previous approach and thermodynamic data obtained from experiment. The conformational probabilities calculated with the original theory are employed in an investigation into possible visual representations for flexible mesogens. Techniques involving fixed and conformational dependent reference frames are explored and the results analysed with the aid of computer graphics. The possible relationships between the graphics images and order parameters determined from NMR spectroscopy are discussed. In the second part of this thesis we present molecular dynamics simulations of particles in the microcanonical ensemble interacting via a single-site anisotropic potential which has been parameterised to model both rod-like and disc-like mesogens. The phase behaviour together with the static and dynamic properties of these systems are discussed and compared with results of other simulations of liquid crystals and experiment.
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Published date: 1991
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Local EPrints ID: 460480
URI: http://eprints.soton.ac.uk/id/eprint/460480
PURE UUID: c388ed13-6eef-466a-bd1e-007a2070748a
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Date deposited: 04 Jul 2022 18:23
Last modified: 04 Jul 2022 18:23
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Author:
Andrew Peter John Emerson
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