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Mathematical modelling of intensified heterogeneous photocatalytic reactors for treating water bodies contaminated with pharmaceutical wastes

Grant number: 17/11583-8
Support type:Scholarships abroad - Research Internship - Post-doctor
Effective date (Start): September 01, 2017
Effective date (End): March 31, 2018
Field of knowledge:Engineering - Chemical Engineering - Chemical Process Industries
Principal Investigator:Antonio Carlos Silva Costa Teixeira
Grantee:Bruno Ramos
Supervisor abroad: Alberto Brucato
Home Institution: Escola Politécnica (EP). Universidade de São Paulo (USP). São Paulo , SP, Brazil
Local de pesquisa : Università degli Studi di Palermo (UNIPA), Italy  
Associated to the scholarship:15/21421-0 - Intensification of SOLAR-DRIVEN photocatalytic processes for treatment of contaminated waters through MICRO-STRUCTURISATION of reaction spaces, BP.PD

Abstract

Photocatalysis presents a unique advantage by allowing for the use of sunlight as an energy source to drive chemical transformations, thus reducing operation costs significantly in comparison with conventional thermochemistry. Photocatalytic (and Photochemical) reactors, however, are remarkably different from conventional chemical reactors, requiring additional mathematical efforts to provide a physical description accurate enough to emulate their observed behaviour and to design new configurations ab initio. The reason behind it is that, unlike conventional chemical reactions, photocatalysis relies on the interactions of a radiation field with the responsive species existent within the reactor. This radiation field varies throughout the reaction space depending, among other factors, on the concentration of these species. Hence, its variation is coupled with those of mass, heat and momentum. This problem is mathematically translated into a complex system of coupled integro-differential equations whose boundaries and parameters are almost unique to each reactor configuration. There have been several mathematical models reported to represent the radiation field and to solve the coupled equations, each leading to more or less accurate descriptions of the photocatalytic system, at the expense of computational resources. In this work, we will investigate different models used to represent the simulated LED and sunlight radiation fields, namely the Monte Carlo (MCM) methods; the simplified six-flux (SFM) and two-flux (TFM) models; as well as recently proposed modifications to them, including the effective radiation field model (ERFM). These are going to be used to estimate the local volumetric rate of photon absorption (LVRPA) at the different reactor arrangements investigated experimentally in the first part of the candidate's post doctoral research. These models will be compared regarding the accuracy of their predictions, and shall be used initially to provide a deeper understanding of the experimental results, and in a later moment - after proper adjustments and validation - as a predictive tools to allow for the ab initio design of photocatalytic reactors.