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Modelling the reaction kinetics of CO2 in sustainable cementitious systems

Academic lead
Susan Andrea Bernal Lopez (Civil Engineering)
Gregory Nicholas de Boer (Mechanical Engineering), John L. Provis (University of Sheffield)
Project themes
Reacting flows, mixing and safety

Infrastructure is the foundation of the UK and worldwide societal and economic development. With changes in climate, demography and technological needs, it is necessary to develop strategies for infrastructural resilience in a changing world. A critical threat to concrete is CO2, and when CO2 enters concrete it reacts, a phenomenon known as carbonation. Considering the increased CO2 levels in the atmosphere is imperative to develop modelling tools to enable the prediction of the long-term performance of our concrete based built environment. This research project aims to develop a mathematical model that explicitly incorporates both fluid transport (diffusion) and chemical reaction describing the physico-chemical interactions of concretes with CO2. The specific objectives of this project are: (i) to develop a database of phase composition (including pore fraction) for cementitious systems as a function of binder chemistry and age (effective degree of reaction) via thermodynamic modelling, using GEMS software; (ii) simulate transport properties and porous fluid flow of cementitious systems using COMSOL Multiphysics™ software; and (iii) update existing COMSOL-GEMS source codes to provide a generic transport model effectively linking with GEMS software. This new modeling framework will be applied to predict carbonation rates of concretes bringing a quantitative and mechanistic description, as part of an UK-US major research effort in mitigating carbonation of modern concretes.

The PhD student will also benefit from membership of the Leeds Institute for Fluid Dynamics (LIFD), a cross-disciplinary research institute bringing together the expertise of over 200 researchers from 12 Schools in 4 Faculties at the University of Leeds. The institute provides a hub to facilitate world-leading research and education in fluid dynamics and to bring interdisciplinary perspectives to complex flow challenges. Further information: Find out more about Leeds Institute of Fluid Dynamics.

Figure 1: phase assemblage predicted using thermodynamic modelling for a slag rich cement.