Details

Autor(en) / Beteiligte

• Fayon, Pierre
• Devémy, Julien
• Emeriau-Viard, Constance
• Ballerat-Busserolles, Karine
• Goujon, Florent
• Dequidt, Alain
• Marty, Alain
• Hauret, Patrice
• Malfreyt, Patrice

Titel

Energetic and Structural Characterizations of the PET–Water Interface as a Key Step in Understanding Its Depolymerization

Ist Teil von

• The journal of physical chemistry. B, 2023-04, Vol.127 (15), p.3543-3555

Ort / Verlag

United States: American Chemical Society

Erscheinungsjahr

2023

Link zum Volltext

Quelle

Alma/SFX Local Collection

Beschreibungen/Notizen

• We report molecular simulations of the interaction between poly­(ethylene terephthalate) (PET) surfaces and water molecules with a short-term goal to better evaluate the different energy contributions governing the enzymatic degradation of amorphous PET. After checking that the glass transition temperature, density, entanglement mass, and mechanical properties of an amorphous PET are well reproduced by our molecular model, we extend the study to the extraction of a monomer from the bulk surface in different environments, i.e., water, vacuum, dodecane, and ethylene glycol. We complete this energetic characterization by the calculation of the work of adhesion of PET surfaces with water and dodecane molecules and by the determination of the contact angle of water droplets. These calculations are compared with experiments and should help us to better understand the enzymatic degradation of PET from both the thermodynamic and molecular viewpoints.