ALOU ANGULO Gilberto Antonio: Theoretical study of the molecular dynamics of complex gas-surface systems using Artificial Intelligence methods

Thesis summary: 

Gas-surface processes such as physisorption, chemisorption and heterogeneous reactivity play a fundamental role in the physico-chemistry of both the atmosphere and the interstellar medium. The interaction between gas molecules and complex surfaces such as aggregates, aerosols, soot, grains and ices is often at the origin of the formation or destruction of certain species. The characterization of these interactions allows to understand and explain the existence of these species, their abundance and thus their role in the physico-chemistry of these environments. Experimental studies in the laboratory combined with theoretical studies using molecular dynamics are therefore of major scientific interest.

The main objective of this research project is to develop an optimized methodology for the study of gas-surface systems of atmospheric and astrophysical interest using approaches based on Artificial Intelligence methods.

To achieve this goal, we propose to combine the advantages of Ab Initio Molecular Dynamics (AIMD) with the power and flexibility of high-dimensional potential energy surfaces (ANN-PESs), based on atomistic neural networks.

We are particularly interested in studying the interaction processes, using molecular dynamics, of different gas molecules (e.g. O₃, NO_x, SO₂, CO, CO₂, NH₃) with surfaces considered as "primary" models of soot, such as graphite (HOPG) or model surfaces of astrophysical silicates, such as forsterite (Mg₂SiO₄).

PhD student: ALOU ANGULO Gilberto Antonio

PhD supervisors: MONNERVILLE Maurice - RIVERO SANTAMARIA Alejandro - TOUBIN Céline