About us

Our research group is focused on the theoretical and computational studies from first-principles on different chemical processes of industrial relevance. To do this, we use ab initio methods of electronic structure based on the Schrödinger equation or on the Density Functional Theory (DFT), although we also develop and use force fields for certain simulations. We do different kind of computational studies: Molecular Dynamics, Grand Canonical Monte Carlo, kinetic Monte Carlo,… based on previous DFT calculations or on suitable force fields.

Our aim is to produce theoretical predictions and interpretations that can lead to a better understanding of these industrial problems and to improve them.

Our present research topics are:

  • Capture and separation of gases and pollutants (CO2, N2, H2S, NOx, H2O, …) in sustainable industrial processes using absorbent solids (e.g., zeolites and metal-organic frameworks).
  • Computational modeling and molecular dynamics simulations of oil/water wettability on porous rocks.
  • Energy storage and the effect of nanoparticles in molten salts heat capacity.
  • Heterogeneous catalysis.
  • New materials characterization.
  • Earlier research topics were:
    • – Kinetics and reaction dynamics of gas-surface collision processes on thermal protection systems of spacecrafts for planetary atmospheres entries.
    • – Kinetics and reaction dynamics of gas-phase reactions involved in atmospheric chemistry and in combustion processes.