Dresden 2026 – scientific programme

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 29: Emerging Topics in Chemical and Polymer Physics, New Instruments and Methods III

CPP 29.6: Talk

Tuesday, March 10, 2026, 15:15–15:30, ZEU/0255

A Systematic Multiscale Study of Bio-Based Polymers for Novel Food Packaging Systems — •Andoni Ugartemendia, Alessandro Mossa, and Giorgia Brancolini — Institute of Nanoscience, CNR-NANO S3, via G. Campi 213/A, 41125 Modena, Italy

Recently, monolayer materials of bio-based polymers have gained increased attention to develop more sustainable packaging systems.[1] In this regard, rational in silico design has become essential to predict novel polymers and reduce experimental workload. However, the computational modeling of these materials poses a great challenge since their dynamics span over different time scales.[2] To bypass this issue, in this work we propose a modular multiscale computational protocol to study linear polymers from ab initio to coarse grained (CG) dynamics. In the first part, we derive a full atomistic force field (FA-FF) from DFT data and carry out FA-MD simulations for its validation. In the second step, all structural properties are passed to a database to parametrize a CG-FF with the iterative Boltzmann inversion (IBI).[3] Lastly, large scale CG-MD simulations are run for a final validation of the CG-FF. This methodology is applied first to PET, a polymer widely used in the packaging industry, as well as to emerging bio-based polymers such as PEF and PLLA.

[1] V. Guillard, et al., Front. Nutr., 2018, 5, 121. [2] R. B. Bird, R. C. Armstrong, O. Hassager, Dynamics of Polymeric Liquids. Volume 1: Fluid Mechanics, 2nd ed. (Wiley-Interscience, United States, 1987). [3] A.P. Lyubartsev, et al., J. Chem. Theory Comput. 2013, 9, 1512.

Keywords: Multiscale modeling; Coarse grained simulation; Force field parametrization; Bio-based polymer