Mesoscopic modeling of PFAS aggregation and adsorption on model mineral surfaces

Thousands of per- and polyfluoroalkyl substances (PFAS) have been synthesized since the mid-20th century. These compounds, selected for their exceptional properties, find many applications in our daily lives, including waterproofing textiles, packaging, and non-stick coatings for kitchen utensils. However, the strength of the C-F bonds gives PFAS a very high stability, which makes these compounds persistent in the environment (water and soil), earning them the nickname "eternal pollutants". The potential toxicity of these substances, considered endocrine disruptors, has become a global concern. Solutions to capture PFAS present in the environment have been proposed. However, these technologies can still largely be improved which requires considerable research efforts to understand the phenomena involved at the molecular level.
In this context, we propose a thesis topic focused on the use of molecular modeling techniques, in particular Dissipative Particle Dynamics (DPD), to simulate the adsorption of PFAS in aqueous solution on mineral surfaces representative of real materials. A coarse-grained model, already available in the laboratory, makes it possible to describe the behavior of PFAS in solution and to predict the critical micellar concentration values for fluorocarboned surfactants. The thesis work will therefore consist in developing a methodology to model mineral surfaces using a coarse-grained approach. Numerical simulations of adsorption will then be performed for different systems and conditions in order to better understand the role of the variables involved, such as the size of the molecules, the chemistry and topology of the surface, the competitions between PFAS, etc.

Keywords: PFAS, Molecular Modeling, adsorption, surfaces

• Academic supervisor    Dr Carlos NIETO-DRAGHI, IFPEN, carlos.nieto@ifpen.fr, ORCID: 0000-0001-5956-9259
• Doctoral School    ED388, Sorbonne Université
• IFPEN supervisor    Dr Benoît CRETON, benoit.creton@ifpen.fr, ORCID: 0000-0002-3287-877X
• PhD location    IFPEN, Rueil-Malmaison, France.  
• Duration and start date    3 years, starting from the beginning of November 2025
• Employer    IFPEN
• Academic requirements    University master’s degree in chemical sciences.     
• Language requirements    Fluency in English, and in French or willingness to learn French 
• Other requirements    Molecular Modeling, computer science

To apply, please send your cover letter and CV to the IFPEN supervisor indicated here below.