Research projects

My research activities, in physical-chemistry, concern the understanding of macroscopic phenomena such as reactivity, thermochemistry or spectroscopy from a microscopic description of matter. The implementation and combination of relevant computational strategies allows for the investigation of complex systems in various field among petroleum-chemistry, biological systems or energy storage materials.

Reactive force-fields and degradation of pollutants.
Molecular dynamics ReaxFF Reactivity

Consequently to human activity, organic compounds may be found in groundwater or surface water. The degradation processes of this compounds is a major concern either to obtain clean water or to control the exploitation of ground ressources. Molecular simulations and reactive molecular dynamics are used to investigate the degradation processes of this halogenated compounds. In that scope we develope new force fields to include chloride or fluor in ReaxFF.

Molecular Characterization of Complex Matrices (iC2MC)
Molecular dynamics Force Fields Complex systems

Complex matrices are a general concerns in analytical chemistry and the prediction of the molecular composition and the behavior of systems such as crude oil, bio-oil, pyrolysis product is still challenging. In that scope, molecular simulations are able to investigate the aggregation processes, the diffusion mechanisms and the thermodynamic properties of systems of interest under various thermodynamic conditions or chemical-physics conditions. In collaboration with industrial partners, we develop and implement molecular simulations adapted to the investigation of these systems in order to draw a cartography of complex matrices.

Electronic properties of surface and interface
DFT VASP Electronic structure Reactivity

IPREM institute is part of the Electrochemical Energy Storage RS2E. In this context, In collaboration with surface science caracterization experiments, I contribute to research projects concerning the surface reactivity of cathode materials for Li-ion batteries and supercapacitors. The aim of these projects is to understand the reactivity and the electronic processes taking place at the surface of materials as a function of morphology or the composition of the materials.