EPF European Polymer Congress 2025
Date & Time - June 22nd-27th, 2025
Location - Groningen, Netherlands
Schrödinger is excited to be participating in the EPF European Polymer Congress 2025 conference taking place on June 22nd – 27th in Groningen, Netherlands. Join us for a presentation by Jacob Gavartin, Research Leader MS at Schrödinger, titled “Molecular simulation of contaminants in packaging polymers and migration into model food systems.” Stop by booth #9 to speak with Schrödinger scientists.
JUN 23 | 14:00 Molecular simulation of contaminants in packaging polymers and migration into model food systems
Speaker:
Jacob Gavartin, Research Leader MS, Schrödinger
Abstract:
Polymers are essential in consumer goods packaging materials, yet their use raises concerns about environmental safety due to potential migration of harmful contaminants. [1] This study utilizes atomistic molecular dynamics simulations to analyze monomer migration from three common packaging polymers—polyamide-6, polycarbonate, and poly(methyl methacrylate)—into various food simulant solvents. By modeling both bulk diffusion and interfacial transport, we investigated how factors such as polymer-monomer interactions, solvent compatibility, and free volume within the polymer matrix affect contaminant migration.
Key findings include the identification of dual transport mechanisms—continuous and hopping diffusion [2,3] —within polymer bulk, influenced by the physical properties of both the monomer and the polymer. Interfacial studies revealed food simulant solvent type as a critical factor, with polar solvents enhancing migration by disrupting polymer cohesion. For instance, ethanol significantly facilitated migration compared to other solvents. Notably, larger molecules such as triglycerides exhibited unique interfacial behavior preventing contaminant migration, highlighting the complexity of solvent-polymer interactions.
Our results align well with experimental trends and underscore the power of molecular simulations in predicting leaching behavior, offering insights for designing safer packaging materials. This research advances understanding of molecular-scale migration processes and supports the development of regulatory frameworks and industrial innovations to mitigate contamination risks in consumer products.