Multiscale mechanistic design of hydrophobic natural DES for PFAS extraction: from quantum chemistry to high-throughput screening

per and polyfluoroalkyl substances (pfas) in water, hydrophobic natural deep eutectic solvents (hnades), density functional theory (dft), conductor like screening model for real solvents (cosmo-rs), classical molecular dynamics (md) simulations, machine learning, química cuántica, quantum chemistry