疎水性ゼオライトにおける医薬品とパーソナルケア製品の吸着に関する原子論的モデリングによる調査

Key Points

• The aim is to understand the interactions between pharmaceuticals, personal care products, and hydrophobic zeolites for improved wastewater treatment.
• Computed interactions using atomistic modelling techniques.
• Employ high accuracy wavefunction methods and classical force fields.
• Utilized machine-learned potentials for efficient screening of PPCP-zeolite combinations.
• Investigated molecular shape-topology relations and diffusion behavior.
• Identified strongly interacting PPCP-zeolite combinations.
• Compared computed free energies with experimental data.
• Provided insights for developing selective filter materials for PPCP adsorption.