Nanoparticle Shape Influence over Poly(lactic acid) Barrier Properties by Molecular Dynamics Simulations

Simple item page
dc.contributor.authorPrada, Alejandro
dc.contributor.authorGonzalez, Rafael, I
dc.contributor.authorCamarada, Maria B.
dc.contributor.authorAllende, Sebastian
dc.contributor.authorTorres, Alejandra
dc.contributor.authorSepulveda, Javiera
dc.contributor.authorRojas-Nunez, Javier
dc.contributor.authorBaltazar, Samuel E.
dc.date.accessioned2025-01-20T22:00:57Z
dc.date.available2025-01-20T22:00:57Z
dc.date.issued2022
dc.description.abstractClimate change is leading us to search for new materials that allow a more sustainable environmental situation in the long term. Poly(lactic acid) (PLA) has been proposed as a substitute for traditional plastics due to its high biodegradability. Various components have been added to improve their mechanical, thermal, and barrier properties. The modification of the PLA barrier properties by introducing nanoparticles with different shapes is an important aspect to control the molecular diffusion of oxygen and other gas compounds. In this work, we have described changes in oxygen diffusion by introducing nanoparticles of different shapes through molecular dynamics simulations. Our model illustrates that the existence of curved surfaces and the deposition of PLA around them by short chains generate small holes where oxygen accumulates, forming clusters and reducing their mobility. From the several considered shapes, the sphere is the most suitable structure to improve the barrier properties of the PLA.
dc.fuente.origenWOS
dc.identifier.doi10.1021/acsomega.1c04589
dc.identifier.issn2470-1343
dc.identifier.urihttps://doi.org/10.1021/acsomega.1c04589
dc.identifier.urihttps://repositorio.uc.cl/handle/11534/93775
dc.identifier.wosidWOS:000743615700001
dc.issue.numero3
dc.language.isoen
dc.pagina.final2590
dc.pagina.inicio2583
dc.revistaAcs omega
dc.rightsacceso restringido
dc.subject.ods12 Responsible Consumption and Production
dc.subject.odspa12 Producción y consumo responsable
dc.titleNanoparticle Shape Influence over Poly(lactic acid) Barrier Properties by Molecular Dynamics Simulations
dc.typeartículo
dc.volumen7
sipa.indexWOS
sipa.trazabilidadWOS;2025-01-12
Files
Collections
Artículos de revistas