Research

Mineral Dissolution and application to cement hydration

The dissolution of minerals is a complex process with coupled chemical reactions and different mechanisms at different scales. We use a combination of atomistic simulations methods, like Density Functional Theory (DFT), Molecular Dynamics (MD) with reactive empirical potentials (ReaxFF), and Kinetic Monte Carlo (KMC), to study mineral dissolution at the highest possible detail. The final aim is to understand cement hydration, and suggest possible routes to manipulate it.

  • KIMERA: A Kinetic Montecarlo Code for Mineral Dissolution, P Martin, JJ Gaitero, JS Dolado, H Manzano, Minerals 10 (9), 825 | https://github.com/hegoimanzano/KIMERA
  • Hydration Mechanism of Reactive and Passive Dicalcium Silicate Polymorphs from Molecular Simulations Q. WangH. ManzanoY. GuoI. Lopez-Arbeloa, and X. Shen, J. Physical Chemistry C, 2015, 119(34)

 

Inmovilization of Nuclear Wastes in Cement and Geopolymers

Cement and concrete have been widely used as a barrier to isolate radioactive waste in underground repositories. Over the years, external agents like groundwater may originate the release those contaminants by leaching mechanisms. Therefore, we need to understand the retention and diffusion processes in cement matrix to devise safe radioactive waste reporsitories. The retention of radionucleide Cs in cement is influenced by factors as the pH, the composition or the alkali and alkaline earth content. We use molecular dynamics simulations to study how all this factors affect to the  cement capacity to retain Cs and other ions.

 

C-S-H gel formation and properties

 

Battery electrolytes for efficient energy storage

Solid polymer electrolytes (SPEs) have been playing a crucial role in the development of a high-performance solid-state lithium metal battery. The safety and the easy tailoring of the polymers designate these materials as promising candidates to be implemented as electrolytes. We use molecular dynamics simulations as a complementary tool to a range of experimental measurements to gain in-depth insights into the ionic transport in SPEs. We study the effect of the salt and the polymer structure on the ionic transport, helping to interprete the experimental results, and even guiding the design of more efficient polymer matrices and salts for Li and Na based batteries.

This research is done in collaboration with CIC Energigune, and directed by Dr. Javier Carrasco.

  • Trifluoromethyl-free anion for highly stable lithium metal polymer batteries, Lixin Qiao, Uxue Oteo, Yan Zhang, Sergio Rodriguez Peña, María Martínez-Ibañez, Alexander Santiago, Rosalía Cid, Leire Meabe, Hegoi Manzano, Javier Carrasco, Heng Zhang, Michel Armand, Energy Storage Materials, 2020, 32, 225-233
  • Insight into the Ionic Transport of Solid Polymer Electrolytes in Polyether and Polyester Blends, Leire Meabe, Sergio Rodriguez Peña, Maria Martinez-Ibañez, Yan Zhang, Elias Lobato, Hegoi Manzano, Michel Armand, Javier Carrasco, Heng Zhang, J. Phys. Chem. C 2020, 124, 33, 17981–17991

Mg-based cements

Ordinary Portland Cement (OPC) production is responsible of ~5% of the CO2 emissions worldwide. Most of it is due to the decarbonation of calcium carbonate CaCO3 during the synthesis of alite and belite. Different alternatives are being explored to (partially) substitute OPCs and reduce the associated greenhouse emissions. Among them, we are working on the development of Mg based cements. Besides reducing CaCO3 consumption to make OPC, Mg can be used to make MgCO3 cements, using atmospheric CO2 dissolved in water. If the process is optimized and Mg-based cements become practical for industrial applications, this could be a great step towards sustainability.

This research is done in collaboration with Oülu University, and directed by Prof. Päivo Kinnunen.