Computational Fluid Dynamics of Reacting Flows at Surfaces: Methodologies and Applications

This review presents the numerical algorithms and speed-up strategies developed to couple continuum macroscopic simulations and detailed microkinetic models in the context of multiscale approaches to chemical reactions engineering. CFD simulations and hierarchical approaches are discussed both for fixed and fluidized systems. The foundations of the methodologies are reviewed together with specific examples to show the applicability of the methods. These concepts play a pivotal role to enable the first-principles multiscale approach to systems of technological relevance

Recent progress in the quantitative assessment and interpretation of photoactivity

The development of the photo-catalysis field is limited by a deficient quantitative assessment of photo-activity. The interplay between mass and momentum transport together with radiative transfer phenomena taking place at any photo-catalytic reaction or process makes complex such quantitative assessment. To reach this goal, the review studies the measurement, meaning, and analysis of three types of observables. The first family of observables has the reaction rate and closely connected observables as the turnover frequency as central pieces. The second family owns the so-called efficiency observables, starting from the photonic yield and quantum efficiency of the reaction and ending in the global efficiency of the process. Finally, the review studies kinetic constant observables. The contribution focusses on most rencet contribution analyzing these observables in terms of their (adequate) measurement conditions and physico-chemical interpretation, in order to unveil their full potential in the context of the photo-catalysis field.MCIN/AEI PID2019-105490RB-C31ERDF A way of making EuropeEuropean CommissionConsejo Nacional de Ciencia y Tecnologia (CONACyT) SENER-CONACyT 117373UGR PPJIA2019-0

A Model-based Understanding of Reversible Oxide-ion-conducting and Proton-conducting Solid Oxide Fuel Cells (SOFCs)

In this thesis, a unified framework to model and analyze the dynamics of solid oxide cells (SOCs) is described. The unified numerical framework is then employed to study: (i) the transient behavior of SOFC stacks, (ii) solid oxide electrolysis cells (SOECs) for hydrogen production by H2O electrolysis, (iii) SOECs for synthesis gas production by H2O/CO2 co-electrolysis, and (iv) mass and heat transport in proton-conducting SOFCs