Reaction and Diffusion Simulations for Heterogeneously Catalysed Biodiesel Production

UoM administered thesis: Doctoral Thesis

  • Authors:
  • Thomas Davison


AbstractUniversity: The University of ManchesterName: Thomas J. DavisonDegree: PhDThesis Title: Reaction and Diffusion Simulations for Heterogeneously Catalysed Biodiesel ProductionYear: 2013This thesis covers the simulation and modelling of the transesterification of triglyceride oils to make biodiesel, using heterogeneous catalysts. Initially, data fitting was performed to fit overall kinetic rate equations to experimental data, ignoring diffusional behaviour. Additionally, experiments were undertaken to investigate the influence of feed ratio on the reaction kinetics. A single site mechanism with surface reaction as the rate limiting step was found to most closely match the experimental conversion profiles for the operating conditions studied. To incorporate diffusional behaviour into the modelling a multicomponent diffusion methodology was adapted for use within this system. To verify transport properties of the system and the suitability of this theoretical diffusion calculation, measurement of density and viscosity for a range of mixtures was undertaken, along with molecular dynamics simulation to produce diffusion coefficients. Finally, a novel algorithm was developed to simulate coupled diffusion and reaction within the pores of the catalyst and the subsequent bulk concentration changes this produced.


Original languageEnglish
Awarding Institution
Award date1 Aug 2014