You are welcome to attendÌýHuabei You's MASc oral exam, in which she will discuss her research applying a multi-scale modelling framework on the NiO-based Oxygen Carrier (OC) particle in order to explicitly consider and understand the effect of reaction kinetics.Ìý
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In this work, we apply a multi-scale modelling framework on the NiO-based Oxygen Carrier (OC) particle in order to explicitly consider and understand the effect of reaction kinetics.ÌýThe proposed multi-scale model consists of a gas diffusion model and a surface reaction model. Continuum equations are used to describe the gas diffusion inside OC particles, whereas Mean-field approximation and kinetic Monte Carlo methods are adopted to simulate the microscale events, such as molecule adsorption and elementary reaction, occurring on the contacting surface. These sub-models communicate through a boundary condition that defines the mass fluxes of both reactant and product gas species.Ìý
Surface reaction mechanisms and theÌýcorresponding reactionÌýrate ÌýconstantsÌýconsideredÌý inÌý theÌýpresent workÌýwereÌýobtained from a systematic Density Functional Theory (DFT) analysis. The qualitative comparison with experimental data available in the literature suggests that the kMC-based multi-scale model is able to provide better results than the MFA-based counterpart.ÌýAÌýsensitivityÌý analysisÌýonÌýtheÌýrateÌýconstantsÌýofÌýkeyÌýelementaryÌýreactions, length of intra-particle pore,Ìýand particle porosity was conducted to assess theÌýeffect of reaction kinetics and mass transport on the overall reaction process, and also to validate theÌýproposedÌýmulti-scaleÌý model.Ìý
TheÌýsimulationÌýresultsÌýshowÌýreasonableÌýtendenciesÌýand responsesÌýtoÌýchangesÌýinÌýtheseÌýmodellingÌýparameters,Ìýwhich indicatesÌýthatÌýtheÌýproposed multi-scale modelling scheme on OC particle is suitable.ÌýTo the author’s knowledge, this is the first implementation of a multi-scale model in CLC technology.
Supervisor: Luis Ricardez-Sandoval