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Kinetic simulations of nanoparticle precipitation: an application to cement hydration

A talk by Enrico Masoero, Lecturer in Structural Engineering, School of Civil Engineering and Geotechnics, Newcastle University

DATE / TIME: Monday, March 20 th 2017, 4 p.m.
LOCATION: Erwin Schrödinger Lecture Hall, Boltzmanngasse 5, 5th floor, 1090 Vienna

The current models of cement hydration are mostly focused on microstructure development at scales above the micrometre. There is however technological interest in controlling the texture and properties of cement hydrates below the micrometre level: at the nanoscale. The length-scales and timescales involved in cement hydration however challenge all typical simulation techniques at the nanoscale, e.g. molecular dynamics. This presentation will explore opportunities from coarsegrained simulations. Spatial coarse-graining leads to model structures that capture some complex experimental features, such as nanopore distribution, correlations from scattering experiments, and mechanical indentation moduli. Temporal coarse-graining then is proposed in the framework of Transition State Theory and Kinetic Monte Carlo, where both the chemical environment and the mechanical interactions determine the mesostructural evolution of the material. First results on predicted hydration rate of cement hydrates will be discussed, as well as implications for other mesostructured engineering materials such as zeolites and rubber-based tyre compounds.

Schematic of the new Kinetic Monte Carlo algorithm and resulting rate curve


Enrico was born in Asti, Italy, in 1983. He obtained a PhD in structural engineering at Politecnico di Torino, Italy, with a dissertation on structural collapse. Enrico moved to MIT in 2010, where he stayed until 2013 as a postdoc working on nanoparticle models of cement hydrates. Since 2013, Enrico is Lecturer in Structural Engineering at Newcastle University, in the UK, where he conducts research on hygro-chemo-mechanical interactions in the nanostructure of cement paste. Enrico is author of 15 papers in international journals. He is member of the TU1404 COST Action on concrete durability and of the ASCE EMI Materials Properties committee. At Newcastle University, Enrico teaches Structural Mechanics, Engineering Materials, and Multiscale Modelling.





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