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

Autor:	Prada A; Departamento de Computación e Ingenierías, Facultad de Ciencias de la Ingeniería, Universidad Católica del Maule, Talca 3480112, Chile.; Center for the Development of Nanoscience and Nanotechnology (CEDENNA), Santiago 9170124, Chile., González RI; Center for the Development of Nanoscience and Nanotechnology (CEDENNA), Santiago 9170124, Chile.; Centro de Nanotecnología Aplicada, Facultad de Ciencias, Universidad Mayor, Santiago 9170124, Chile., Camarada MB; Facultad de Química y Farmacia, Departamento de Química Inorgánica, Pontificia Universidad Católica de Chile, Santiago 9170124, Chile.; Centro Investigación en Nanotecnología y Materiales Avanzados, CIEN-UC, Pontificia Universidad Católica de Chile, Santiago 9170124, Chile., Allende S; Center for the Development of Nanoscience and Nanotechnology (CEDENNA), Santiago 9170124, Chile.; Departamento de Física, Universidad de Santiago de Chile (USACH), Santiago 9170124, Chile., Torres A; Center for the Development of Nanoscience and Nanotechnology (CEDENNA), Santiago 9170124, Chile.; Packaging Innovation Center (LABEN), Food Science and Technology Department, Technology Faculty, University of Santiago de Chile, Santiago 9170124, Chile., Sepúlveda J; Center for the Development of Nanoscience and Nanotechnology (CEDENNA), Santiago 9170124, Chile.; Packaging Innovation Center (LABEN), Food Science and Technology Department, Technology Faculty, University of Santiago de Chile, Santiago 9170124, Chile., Rojas-Nunez J; Center for the Development of Nanoscience and Nanotechnology (CEDENNA), Santiago 9170124, Chile.; Departamento de Física, Universidad de Santiago de Chile (USACH), Santiago 9170124, Chile., Baltazar SE; Center for the Development of Nanoscience and Nanotechnology (CEDENNA), Santiago 9170124, Chile.; Departamento de Física, Universidad de Santiago de Chile (USACH), Santiago 9170124, Chile.
Jazyk:	angličtina
Zdroj:	ACS omega [ACS Omega] 2022 Jan 12; Vol. 7 (3), pp. 2583-2590. Date of Electronic Publication: 2022 Jan 12 (Print Publication: 2022).
DOI:	10.1021/acsomega.1c04589
Abstrakt:	Climate 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. Competing Interests: The authors declare no competing financial interest. (© 2022 The Authors. Published by American Chemical Society.)
Databáze:	MEDLINE
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