The modelling of network polymers

R. Attenborough, F. (1997) The modelling of network polymers. PhD thesis, University of Liverpool.

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Abstract

This thesis considers the modelling of two and three dimensional molecular networks with a view to being able to predict how the geometry of a network will affect the elastic constants and specifically the Poisson's ratios of the network. Materials with negative Poisson's ratios have much better engineering properties then those with positive Poisson's ratios. Theory states that a network polymer, with negative Poisson's ratios at a molecular level, would have much better properties than most materials with negative Poisson's ratios made to date. Molecular modelling has been used to examine the elastic constants of those two and three dimensional network polymers which are most likely to be synthesised in the near future. Such networks have been predicted to have either large positive or large negative Poisson's ratios depending on the molecular arrangement of the network. Poisson's ratios varying between 0.96 and -0.86 for the three dimensional cases and between -0.9 and 1.26 for the two dimensional cases have been calculated. Young's moduli in the order of 1 GPa have been observed for the three dimensional networks as compared to Young's moduli in the order of 20 - 400 kPa which have been experimentally measured for foam materials. Comparison with local density functional calculations for two 2-D networks with the molecular modelling have confirmed the negative Poisson's ratio in these networks and shown that it is not a function of the molecular modelling packages or force field used. The off-axis properties for both the two and three dimensional networks have been calculated. These show that whilst the networks with a positive Poisson's ratio in the principal axis directions always have a positive Poisson's ratio, those networks with a negative Poisson's ratio in the principal axis directions have off-axis Poisson's ratios that vary between large and positive and large and negative. In general the networks with positive Poisson's ratios are much more isotropic than those with negative Poisson's ratios. Analytical models which model the networks using simple beam theory have been produced for various two and three dimensional networks. These models can be used to predict the elastic constants of a network without the need to do time consumingmolecular modelling calculations to a first approximation. Comparison of the molecular models and analytical models has led to the development a library of force constants for two dimensional networks which can be used to more accurately predict the elastic constants of a network based on a knowledge of the geometry of the network and the constituent `sub-units' from which it is made

Item Type:	Thesis (PhD)
Depositing User:	Symplectic Admin
Date Deposited:	23 Oct 2023 11:00
Last Modified:	23 Oct 2023 11:12
DOI:	10.17638/03176177
Copyright Statement:	Copyright © and Moral Rights for this thesis and any accompanying data (where applicable) are retained by the author and/or other copyright owners. A copy can be downloaded for personal non-commercial research or study, without prior permission or charge.
URI:	https://livrepository.liverpool.ac.uk/id/eprint/3176177