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Title: Computational electrochemistry
Author: Du, G.
Awarding Body: University of Cambridge
Current Institution: University of Cambridge
Date of Award: 2010
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This thesis describes the development and application of the lattice Boltzmann method for the investigation of electrolysis mechanisms. Hydrodynamic, mass transport and potential distributions models have been implemented by this method and used to simulate the different electrochemical problems. Chapter 2 introduces a Lattice Bhatnagar-Gross-Krook (LBGK) model, the simplest and most popular lattice Boltzmann method. The theory and implementation of the LBGK for hydrodynamic and mass transport were demonstrated. Chapter 3 describes the development of two and three-dimensional lattice Boltzmann models for the simulation of a reversible system for a range of microelectrode geometries under the measurement of potential step, linear sweep and the cyclic voltammetry. Excellent agreement between the numerical models and the analytical solutions was observed. To illustrate the flexibility of the lattice Boltzmann method the simulation of the current response for a range of electrode geometries, distorted from microband electrode geometries the micro hemicylinder electrode, is also described. Chapter 4 investigates the modification of voltammetric behaviour when an obstruction was placed close to a working electrode. The current responses are largely affected by the position and shape of the obstruction. Chapter 5 details the lattice Boltzmann hydrodynamic and mass transport model in a rectangular duct and clearly shows the influence of chronoamperometric behaviour affected by the channel edge. The current responses of the suspended square cylinder shaped electrodes have also been investigated. In the final results chapter the influence of IR drop on the shape of the current voltage curves is demonstrated. The model has been extended to simulate two generator-collector systems, demonstrating the ability of the numerical model to be used for simulating different geometries.
Supervisor: Not available Sponsor: Not available
Qualification Name: Thesis (Ph.D.) Qualification Level: Doctoral
EThOS ID:  DOI: Not available