ABOUHAIDAR Rawan: Toward a molecular level understanding of heterogeneous processes at atmospheric aerosol surfaces

Thesis summary: Aerosols play a fundamental role in atmospheric chemistry, regulating the climate as shown by successive IPCC reports. However, their impact on climate and health is still subject to great uncertainty. In order to remove these uncertainties, molecular modelling allows us to understand the fundamental processes involved, which are inaccessible through experimental techniques. Among these processes are the capture and heterogeneous reactivity of gaseous species by these particles. The precise description of the reaction mechanisms represents a major challenge for modeling at the molecular scale because it is necessary to take into account different factors such as humidity, temperature effects and the nature of the particle (chemical composition, mixture, viscosity). A second difficulty is to establish a direct comparison with experiments due to the differences in scale in terms of time and size.

This thesis aims at developing and establishing a methodology mixing classical and quantum approaches (static QM/MM and ab Initio molecular dynamics) to treat reactive processes by explicitly taking into account the particles, which will be generated by classical molecular dynamics. Several systems and reactions will be considered in order to complement the experimental studies conducted in the framework of collaborations.

PhD student: ABOUHAIDAR Rawan - LinkedIn

Thesis supervisors: TOUBIN Céline - DUFLOT Denis