Martini 3 Coarse-Grain Model For Linear Perfluoroalkyl Substances

Area of Science:

• Environmental Chemistry
• Computational Chemistry
• Materials Science

Background:

• Per- and polyfluoroalkyl substances (PFAS) are widespread industrial chemicals with significant environmental and health concerns.
• Understanding PFAS behavior requires advanced computational tools due to their persistence and diverse applications.

Purpose of the Study:

• To develop an accurate and transferable coarse-grain model for simulating PFAS behavior.
• To enable high-throughput computational studies on PFAS interactions with various substrates.

Main Methods:

• Parametrization of a coarse-grain model for 18 linear perfluorocarboxylic and perfluorosulfonic acids using the Martini 3 force field.
• Validation of the model through standard Martini procedures, self-aggregation studies, and interaction analysis with graphene.
• Comparison of simulation results with all-atom simulations and experimental data.

Main Results:

• The developed coarse-grain PFAS model accurately reproduces key structural and physical properties.
• The model successfully predicts PFAS self-aggregation and interaction with graphene surfaces.
• Simulation results show high consistency with experimental data and all-atom simulations.

Conclusions:

• The new coarse-grain PFAS model provides a reliable tool for large-scale simulations.
• This model facilitates the exploration of PFAS interactions with nanoparticles and biomolecules.
• The study advances computational approaches for assessing environmental risks of PFAS.