Computational fluid dynamics (CFD) is one of the promising methods that can precisely predict non-uniform air flow and contaminant distribution in indoor environments. The overarching objective of this study was to develop a mathematical model for describing the photocatalytic oxidation (PCO) reaction mechanism of gas phase toluene with titanium dioxide (TiO2)-bound indoor building materials. This mathematical model was developed based on Langmuir-Hinshelwood type kinetics and for the integration with CFD simulations as a wall surface boundary condition. The effects of gas phase toluene concentration, illuminance and humidity on the toluene oxidation reaction were considered with locally TiO2-doped building materials. Especially, humidity dependence was explicitly integrated as a competitive adsorption model between toluene and water vapour. Moreover, surface compositions of TiO2 and the substrate (ceramic tile in this study), and the physical adsorption properties of those materials, were modelled and integrated into the mathematical model. A 0.02 m3 chamber experiment and adsorption isotherm measurements were conducted to identify the model parameters. CFD analysis was carried out according to experimental scenarios, and an optimization procedure for the model parameters was proposed for their application as the boundary conditions in the CFD analysis.
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