Loughborough University
Leicestershire, UK
LE11 3TU
+44 (0)1509 263171
Loughborough University

Loughborough University Institutional Repository

Please use this identifier to cite or link to this item: https://dspace.lboro.ac.uk/2134/27536

Title: Hydrophobicity, solvation and structure formation in liquids
Authors: Chacko, Blesson
Keywords: Solvents
Hydrophobic interactions
Density functional theory
Chemical potential
Gas liquid interfaces
Pattern formation
Monte Carlo simulation
Issue Date: 2017
Publisher: © Blesson Chacko
Abstract: In this thesis we use density functional theory (DFT) to study the solvent mediated interactions between solvophobic, solvophilic and patchy nanostructures namely rectangular cross section blocks. We calculate both the density profiles and local compressibility around the blocks and the results obtained for our model system provide a means to understanding the basic physics of solvent mediated interactions between nanostructures, and between objects such as proteins in water, that possess hydrophobic and hydrophilic patches. Our results give an improved understanding of the behaviour of liquids around solvophobic objects and solvophobicity (hydrophobicity) in general. Secondly, we look into the physics incorporated in standard mean-field DFT. This is normally derived by making what appears to be a rather drastic approximation for the two body density distribution function: ρ(2)(r,r′) ≈ ρ(r)ρ(r′), where ρ(r) is the one-body density distribution function. We provide a rationale for why the DFT often does better than this approximation would make you expect. Finally, we develop a lattice model to understand the nature of the pattern formation exhibited by certain systems of particles deposited on liquid-air interfaces and in particular the nature of the transitions between the different patterned structures that are observed. This is done using Monte Carlo computer simulations and DFT and links the observed microphase ordering with the micellisation process seen e.g. in surfactant systems.
Description: A Doctoral Thesis. Submitted in partial fulfilment of the requirements for the award of Doctor of Philosophy of Loughborough University.
Sponsor: EPSRC.
URI: https://dspace.lboro.ac.uk/2134/27536
Appears in Collections:PhD Theses (Maths)

Files associated with this item:

File Description SizeFormat
Thesis-2017-Chacko.pdf12.71 MBAdobe PDFView/Open
Form-2017-Chacko.pdf887.14 kBAdobe PDFView/Open


SFX Query

Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.