A molecular dynamics approach to modelling oxygen diffusion in PLA and PLA clay nanocomposites

Abstract

Poly(lactic acid), PLA, is an emerging bioplastic, considered a sustainable alternative to petroleum-derived, single-use plastics for packaging applications. This is of global significance, as this industry accounts for 38% of...

Polylactic Acid Filament Containing Boron-Dipyrromethene (BODIPY) for Singlet Oxygen Generation in Photoactivatable Antimicrobial Objects

“…The pore size of the disk was 0.4 mm 2 in the transversal (face-to-face) direction and 2.5 mm 2 on the lateral face (Figure S7), resulting in a total surface area of 354 cm 2 . The diffusion coefficient of molecular oxygen in PLA is estimated to be approximately 4 × 10 –12 m 2 s –1 , which is 7 and 3 orders of magnitude smaller than air and water, respectively. , Furthermore, if some 1 O 2 is generated within the complex polymeric matrix, it will be deactivated almost immediately due to radiationless deactivation pathways such as quenching via electronic to vibronic (e-to-v) exchange energy transfer from nearby bond oscillators (CH 3 , CH, and CO) . Thus, most, if not all, 1 O 2 is produced on the surface of the composite, and the diffusion distance of this oxidant in aqueous media is approximately ∼200 nm .…”