Today's KNOWLEDGE Share : Additives are essential for tuning plastic’s performance

Today's KNOWLEDGE Share

Additives (e.g. plasticizers, stabilizers, antioxidants, colorants) are essential for tuning plastic’s performance, yet their lack of chemical bonding to the polymer matrix enables their migration over time. This phenomenon impacts material properties, regulatory compliance, and environmental exposure. For instance, the diffusion of species such as phthalates or bisphenol A can have relevant environmental and human health impact.


Molecular dynamics simulations make it possible to understand additive diffusion mechanisms in diverse systems with multiples molecular structures, polymer morphologies and environmental conditions. These computational workflows accelerate the design of durable, compliant, and safer polymer materials.


Use case: Additive migration in packaging films at the interface with food simulants


➡️ Chemical system size: 60,000 atoms

➡️ Components: Cellulose, poly(butylene succinate-co-adipate) (PBSA), adhesive additives, and residual monomers from incomplete polymerization

➡️ Property: Diffusion

➡️ Food simulants: ethanol and vegetal oil


source : Nextmol


#packaging #foodsafety #moleculardynamics #computationalchemistry

#polymers



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