Masters

Tire wear particles (TWPs) represent a major environmental concern and an important source of microplastic pollution, releasing a complex mixture of chemical additives into ecosystems. Among these additives, guanidine-based vulcanization accelerators—specifically 1,3-diphenylguanidine (DPG) and its analogue 1,3-di-o-tolylguanidine (DTG)—have raised substantial concern due to their widespread detection in urban runoff, aquatic environments, and soil matrices. Despite their structural similarities, subtle chemical differences, such as the methyl substitutions in DTG, can significantly alter their environmental fate, transport dynamics, and persistence.

This master’s thesis will use advanced molecular simulation techniques to provide an atomistic-level comparative evaluation of the environmental behaviours of DPG and DTG. Density functional theory (DFT) calculations will be employed to map the energetic pathways and transition states of their primary degradation mechanisms, with a particular focus on hydroxyl-radical-initiated oxidation.

This project will also aim to contribute to a larger research program devoted to the study of environmental processes (CDP AREA, CPER Ecrin). The work will take place at PC2A laboratory, Lille University.

Keywords: 1,3-Diphenylguanidine (DPG), 1,3-Di-o-tolylguanidine (DTG), Tire Wear Particles (TWPs), Density Functional Theory (DFT), Environmental Fate

Supervisor: Florent LOUIS florent.louis()univ-lille.fr         Phone: (33)320336332

Collaborator(s): Sonia TAAMALI

AREA Work Package: WP2