IMX Seminar Series - Molecular Scale Modelling of Mineral Hydration: Application to cement
Cement is an irreplaceable material. Nowadays, no other material can match it in terms of performance to price ratio, and unlike in other fields like electronics, photonics, biomaterials, etc, there is no apparent alternative to it. But cement manufacturing is a pollutant process, and its production keeps growing. One of the key strategies to reduce its environmental impact is to improve the performance of the final product, the cement paste, by a fine control of its structure development during cement hydration. Unfortunately, cement hydration is a complex process with many coupled chemical reactions and physicochemical changes, difficult to control. The empirical optimization of cement hydration is reaching its limits, and basic deep understanding of the molecular scale aspects governing cement dissolution are needed. In this talk I will present trough examples how atomic scale simulations can contribute to the understanding of cement dissolution. I will show results from three different methodologies: DFT, Empirical force fields, and KMC, stressing how necessary is a real multi-scale approach to obtain meaningful results.
Bio: PhD in Chemistry in 2009 (UPV/EHU), postdoctoral researcher at MIT (2010-2011) and at the UPV/EHU (2012-2014). Since 2015, Assistant Professor at the Department of Condensed Matter Physics of the University of the Basque Country, UPV/EHU. His research aims to understand and model the relationships between molecular scale structure and macroscopic properties in a wide range of systems, with a special focus on cement as a sustainable construction material. He uses different molecular simulation methods to tackle each problem from the most appropriate point of view, from density functional theory, to (kinetic) monte carlo, but mainly advanced molecular dynamics with empirical potentials. On the academic side, he teaches Statistical Thermodynamics and Experimental Techniques I in the Physics Grad of the UPV/EHU, as well as supervise student research projects at every level (undergrad, master, and PhD).
- General public
- Prof. Klok, Prof. Stellacci & Prof. Tileli