6533b820fe1ef96bd1279b7e
RESEARCH PRODUCT
Theoretical study on the decomposition mechanism of bisphenol A polycarbonate induced by the combined effect of humidity and UV irradiation.
F. P. La MantiaMaria Chiara MistrettaA. MottaL. Ascionesubject
010407 polymersMaterials sciencePolymersUltraviolet Rays02 engineering and technologyPhotochemistry01 natural sciencesHydrolysisDFT modeling; hydrolysis process; polycarbonate; weathering degradationMaterials ChemistryIrradiationPhysical and Theoretical ChemistryPolycarbonateBenzhydryl CompoundsSpectroscopychemistry.chemical_classificationHumidityHumidityPolymerModels Theoretical021001 nanoscience & nanotechnologyComputer Graphics and Computer-Aided DesignDecomposition0104 chemical sciencespolycarbonatechemistryhydrolysis processvisual_artvisual_art.visual_art_mediumDegradation (geology)Density functional theoryDFT modeling0210 nano-technologyweathering degradationdescription
Polycarbonate (PC) is a good material for covering and protecting cultural heritage sites because of its durability, mechanical properties, and transparency. When bisphenol A polycarbonate is subjected to weathering conditions this polymer shows several degradation processes depending on the irradiation wavelength, humidity and temperature. In particular, the combined effects of humidity and UV irradiation speed up the PC molecular weight reduction. In this work, the decomposition mechanisms associated to the hydrolysis process are scrutinized and the effects of UV irradiation on the hydrolysis process are evaluated throughout the Density Functional Theory (DFT) approach. It was found that under UV irradiation the hydrolysis process is speeded up because of the geometrical rearrangement due to the photo-Fries process induced by the UV light.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2020-01-13 | Journal of molecular graphicsmodelling |