These are some electrochemistry resources I've published on the web as part of my research. Most of this is to do with numerical simulation of electrochemical reactions.
This thesis is concerned with the development of finite difference simulations for modelling voltammety. Preconditioned Krylov subspace and multigrid solvers are used to make these efficient and flexible. A strategy is devised which allows the simulation of a general mechanism, geometry and voltammetric experiment. This forms the basis of a prototype electrochemical simulator available via the World Wide Web.
The simulation methods are then applied to the steady-state response of micro- and hydrodynamic electrodes which require a two-dimensional simulation. Spatial transformations are investigated in order to improve the efficiency of the simulations. These are found to be particularly beneficial for the simulation of the steady-state response of microdisc and wall-jet electrodes. The breakdown of the 'equivalence' between microdisc and hemispherical electrodes is investigated at steady-state in the presence of homogeneous kinetics and for a cyclic voltammetric experiment.
Working curves and surfaces are generated for a number of common reaction mechanisms (E, ECE, EC2E, DISP1, DISP2, EC, EC2, EC') at Channel, Wall-jet, Rotating Disc, Microdisc and Spherical electrodes. These offer an improvement in accuracy over many of the published working curves for these geometries and allow a comparison of the range of kinetic discrimination of the various geometries. They also form the basis of a data analysis service.
Web based data analysis of steady-state voltammetry at a number of electrode geometries. Various homogenous & heterogenous schemes have been modelled, to aid in discriminating between mechanisms. The software allows rate constants and diffusion coefficients to be fitted to experimental data, providing visualisations of the errors.
This is part of the Compton Group web site. It includes introductory material, supplements to publications, downloadable working surfaces etc.