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Title: Hydrophobicity, solvation and structure formation in liquids
Author: Chacko, Blesson
ISNI:       0000 0004 6494 270X
Awarding Body: Loughborough University
Current Institution: Loughborough University
Date of Award: 2017
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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.
Supervisor: Not available Sponsor: EPSRC
Qualification Name: Thesis (Ph.D.) Qualification Level: Doctoral
EThOS ID:  DOI: Not available
Keywords: Solvents ; Hydrophobic interactions ; Density functional theory ; Chemical potential ; Gas liquid interfaces ; Pattern formation ; Monte Carlo simulation