Contact

Hegoi Manzano, Ph.D. 
Postoctoral Researcher
 
Molecular Spectroscopy Group
Department of Physical Chemistry
University of the Basque Country UPV/EHU

Barrio Sarriena s/n, 48940, Leioa (Bizkaia), Spain

e-mail:   hegoi.manzano@ehu.es
             hegoi.manzano@gmail.com
LinkeIn: http://www.linkedin.com/in/hegoimanzano
        




Highlights

Could we make nanotubes of cement?

Could you imagin nanotubes made of the same material as the cement paste, to be use as cheap reinforcement in concrete and other ceramics? In our paper, just published in Advanced Materials, we show using atomistic simulations that portlandite and tobermorite nanotubes could be stable, synthesizable, and would have great elastic and mechanical properties, being an extremely promising alternative as cement and concrete nanoscale reinforcements.

Understanding calcium silicate reactivity from first principles

In a recently accepted paper published in Chemistry of materials, we explore the impact of impurities on alite and belite electronic structure using first principles simulations. The electronic structure of a material can be related to its reactivity, so we can predict how guest ions in alite and belite will affect their hydration speed. In combination with the induced polymorphism (under study) this will give us the perfect impurities to tune the reactivity. 

ReaxFF Ca-O/H parametrization and application to the CaO hydration published in Langmuir

We have parameterize the Ca-O/H interactions within the reactive force field ReaxFF, based on an extensive DFT dataset. Then we apply it to study the hydration of CaO (001) surface, and the impact on the basic catalytic activity of the surface, used for example in bio-diesel synthesis. 

JACS paper on the water dissociation within the C-S-H gel

In this work we investigate the dissociation of water trapped in the C-S-H gel model developed by Pellenq et al, and the impact of these reactions on its structure and properties. We quantify the porosity, water density, and water dynamics inside the pores. 

Article on the guest ion incorporation in alite and belite

The article deals with the effect of Mg, Al, and Fe ions in the properties of the clinker phases alite and belite. We investigate the structure, elasticity and electronic using force field and DFT methods.

Article on the atomic structure of C-A-S-H gels in alkaly activated cement pastes

This work combines experimental characterization (IR, NMR, Nanoindentation...) with atomic scale simulations to understand the structure and mechanical properties of Al-rich gels formed in alkaly activated pastes. It has been done in collaboration between Instituto Eduardo Torroja, Labein-Tecnalia, and Universidad Rey Juan Carlos.

Instructor at the XIII International Cement Chemistry Conference
CSHub web page launched
 
Nanotechnology and Concrete: Concepts and Approach

Prof. Jennings will lead the CSHub
   
New articles accepted in the journal Materiales de la Construcción
PhD Thesis reported in the media
 

Last update

May 17th, 2012