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  • Fluids in Nanopores

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    Brookes_2016_01Thesis.pdf (2.821Mb)
    Author(s)
    Brookes, Sarah
    Primary Supervisor
    Jepps, Owen
    Other Supervisors
    Hope, Gregory
    Bernhardt, Debra
    Year published
    2016
    Metadata
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    Abstract
    Molecular modelling plays an important and complementary role to experimental studies. In this thesis we use molecular dynamic simulations and time correlation functions to examine the isomerization of n-butane and to perform a proof-of-concept demonstration, applying the dissipation theorem to calculating transport properties. Equilibrium molecular dynamics are used to determine the solvent shift and rate constants in the isomerization process of n-butane. Furthermore the effects of confining n-butane to a nanopore are examined and compared to in two different wall-models. The structure and dynamics of a fluid can be affected ...
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    Molecular modelling plays an important and complementary role to experimental studies. In this thesis we use molecular dynamic simulations and time correlation functions to examine the isomerization of n-butane and to perform a proof-of-concept demonstration, applying the dissipation theorem to calculating transport properties. Equilibrium molecular dynamics are used to determine the solvent shift and rate constants in the isomerization process of n-butane. Furthermore the effects of confining n-butane to a nanopore are examined and compared to in two different wall-models. The structure and dynamics of a fluid can be affected when confined to pores of nanometre widths. An understanding of the effects of confinement on the equilibrium composition of reacting mixtures, diffusion and adsorption rates, can lead to improvements in industrial processes such as in the food and pharmaceutical industry. A known effect of confinement is wetting of the walls due to interactions between the wall and the fluid. Examination of the local molecular fluid density across the pore has shown that the degree of wetting is a function of pore width, mean fluid density and wall surface density.
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    Thesis Type
    Thesis (PhD Doctorate)
    Degree Program
    Doctor of Philosophy (PhD)
    School
    School of Natural Sciences
    DOI
    https://doi.org/10.25904/1912/2795
    Copyright Statement
    The author owns the copyright in this thesis, unless stated otherwise.
    Item Access Status
    Public
    Subject
    Molecular modelling
    Molecular dynamic simulations
    Time correlation functions
    Isomerization of n-butane
    Equilibrium molecular dynamics
    Molecular fluid density
    Nanopores
    Publication URI
    http://hdl.handle.net/10072/365467
    Collection
    • Theses - Higher Degree by Research

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