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Please use this identifier to cite or link to this item: https://dspace.lboro.ac.uk/2134/19985

Title: Determining the shape of a liquid droplet: from microscopic theory to coarse grained models
Authors: Hughes, Adam
Keywords: Density Functional Theory
Binding potential
Issue Date: 2015
Publisher: © Adam Hughes
Abstract: This thesis investigates the wetting of simple liquids using two density functional theory (DFT) models. The first model is a discrete lattice-gas model and the second a continuum DFT model of a hard-sphere reference system with an additional attractive perturbation. The wetting properties of liquids are principally investigated by studying the binding, or interface, potential of the fluid and this thesis presents a method by which a binding potential can be fully calculated from the microscopic DFT. The binding potentials are used to investigate the behaviour of the model fluid depending on the range to which particle interactions are truncated. Long ranged particle interactions are commonly truncated to increase computational efficiency but the work in this thesis shows that in making this truncation some important aspects of the interfacial phase behaviour are changed. It is demonstrated that in some instances by reducing the interaction range of fluid particles a shift in phase behaviour from wetting to non wetting occurs. The binding potential is an input to larger scale coarse grained models and this is traditionally given as an asymptotic approximation of the binding potential. By using the full binding potential, calculated from the DFT model, as an input, excellent agreement can be found between the results from the microscopic DFT model and the larger scale models. This is first verified with the discrete lattice-gas model where the discrete nature of the model causes some non-physical behaviour in the binding potentials. The continuum DFT model is then applied which corrects this behaviour. An adaptation to this continuum model is used to study short ranged systems at high liquid densities at state points below the `Fisher-Widom' line. The form of the decay of the density profiles and binding potentials now switches from monotonic to oscillatory. This model leads to highly structured liquid droplets exhibiting a step-like structure.
Description: A Doctoral Thesis. Submitted in partial fulfilment of the requirements for the award of Doctor of Philosophy of Loughborough University.
Sponsor: Loughborough University Studentship
URI: https://dspace.lboro.ac.uk/2134/19985
Appears in Collections:PhD Theses (Maths)

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