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Title: Reaction and diffusion simulations for heterogeneously catalysed biodiesel production
Author: Davison, Thomas James
ISNI:       0000 0004 5355 6272
Awarding Body: University of Manchester
Current Institution: University of Manchester
Date of Award: 2014
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This 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.
Supervisor: Masters, Andrew Sponsor: Not available
Qualification Name: Thesis (Ph.D.) Qualification Level: Doctoral
EThOS ID:  DOI: Not available
Keywords: Biodiesel ; Heterogeneous Catalysis ; Diffusion ; Reaction ; Multiscale Simulation