Regensburg 2025 – scientific programme
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 15: Poster Session I
CPP 15.63: Poster
Monday, March 17, 2025, 19:00–21:00, P4
Multiscale dynamics simulations of amorphous polyethylene terephthalate — •Andoni Ugartemendia1, Alessandro Mossa2, and Giorgia Brancolini3 — 1Institute of Nanoscience, CNR-NANO S3, via G. Campi 213/A, 41125 Modena, Italy — 2Institute of Nanoscience, CNR-NANO S3, via G. Campi 213/A, 41125 Modena, Italy — 3Institute of Nanoscience, CNR-NANO S3, via G. Campi 213/A, 41125 Modena, Italy
In the last decades, multiwall polymers have become widely used in food packaging due to their excellent mechanical and barrier properties. Unfortunately, the recycling of these materials is difficult and costly, leading to environmental problems. An understanding of the polymers properties is crucial towards the development of new recycling technologies. However, their computational modeling poses a great challenge since the dynamics span over several time scales. As a result, a multiscale approach becomes mandatory to gain access to the slower degrees of freedom. In this regard, coarse grained (CG) models have drawn considerable attention recently. CG models neglect the fastest degrees of freedom, flattening the rugged potential and thus, allowing higher time steps. In this work, we adopt a multiscale protocol to characterize several properties of polyethylene terephthalate (PET). First, atomistic molecular dynamics (MD) simulations are performed for amorphous PET systems with varying chain lengths. Then, the atomistic data is employed to derive a CG force field based on the iterative Boltzmann inversion (IBI). Finally, the structural data obtained with atomistic and CG simulaions are compared.
Keywords: polyethylene terephthalate; food packaging; molecular dynamics; coarse grained; multiscale modeling